Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_CAM_opt_acetone.com Output=isavuconazole_2113413_CAM_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-50884.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= 50886. 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=acetone) ---------------------------------------------------------------------- 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=19,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 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=19,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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 = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11847315 A.U. after 15 cycles NFock= 15 Conv=0.81D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99986 -24.79856 -24.78800 -19.24938 -14.51323 Alpha occ. eigenvalues -- -14.45240 -14.41974 -14.41603 -14.41135 -10.36983 Alpha occ. eigenvalues -- -10.36873 -10.35808 -10.34780 -10.34181 -10.32934 Alpha occ. eigenvalues -- -10.32363 -10.32095 -10.31500 -10.31340 -10.31063 Alpha occ. eigenvalues -- -10.31041 -10.30097 -10.30053 -10.29562 -10.28889 Alpha occ. eigenvalues -- -10.28805 -10.28647 -10.28074 -10.27638 -10.25448 Alpha occ. eigenvalues -- -8.06136 -6.02634 -6.02233 -6.01943 -1.31378 Alpha occ. eigenvalues -- -1.30858 -1.18548 -1.14745 -1.06719 -1.00527 Alpha occ. eigenvalues -- -1.00080 -0.99097 -0.96492 -0.94368 -0.93149 Alpha occ. eigenvalues -- -0.89389 -0.88892 -0.84790 -0.84430 -0.83798 Alpha occ. eigenvalues -- -0.83079 -0.79980 -0.74030 -0.72533 -0.71861 Alpha occ. eigenvalues -- -0.70253 -0.69942 -0.69458 -0.68501 -0.65587 Alpha occ. eigenvalues -- -0.64163 -0.63500 -0.63149 -0.62308 -0.60941 Alpha occ. eigenvalues -- -0.60647 -0.59068 -0.58308 -0.56569 -0.56165 Alpha occ. eigenvalues -- -0.55531 -0.54511 -0.54026 -0.53568 -0.53157 Alpha occ. eigenvalues -- -0.52205 -0.51634 -0.50993 -0.50636 -0.50510 Alpha occ. eigenvalues -- -0.50241 -0.49042 -0.48378 -0.47739 -0.47367 Alpha occ. eigenvalues -- -0.46837 -0.45604 -0.44726 -0.44469 -0.44196 Alpha occ. eigenvalues -- -0.43560 -0.43248 -0.42353 -0.42106 -0.40348 Alpha occ. eigenvalues -- -0.39539 -0.38830 -0.36635 -0.36165 -0.35735 Alpha occ. eigenvalues -- -0.35264 -0.34460 -0.34060 -0.33343 -0.32641 Alpha occ. eigenvalues -- -0.30807 -0.28718 -0.27177 Alpha virt. eigenvalues -- -0.05332 -0.02034 0.01500 0.03421 0.04416 Alpha virt. eigenvalues -- 0.06222 0.07737 0.08853 0.09039 0.09579 Alpha virt. eigenvalues -- 0.10903 0.12707 0.13740 0.15334 0.15977 Alpha virt. eigenvalues -- 0.16503 0.16946 0.17792 0.18371 0.18835 Alpha virt. eigenvalues -- 0.18993 0.19945 0.20218 0.20976 0.21360 Alpha virt. eigenvalues -- 0.22070 0.22833 0.23476 0.24415 0.24784 Alpha virt. eigenvalues -- 0.25213 0.25682 0.26127 0.26991 0.28843 Alpha virt. eigenvalues -- 0.28883 0.29919 0.30325 0.30817 0.31199 Alpha virt. eigenvalues -- 0.32742 0.33468 0.35020 0.35588 0.35956 Alpha virt. eigenvalues -- 0.37577 0.37980 0.38559 0.40229 0.40860 Alpha virt. eigenvalues -- 0.41635 0.42388 0.43519 0.45029 0.45693 Alpha virt. eigenvalues -- 0.46195 0.48034 0.48951 0.50868 0.52309 Alpha virt. eigenvalues -- 0.52796 0.53958 0.54958 0.55200 0.55418 Alpha virt. eigenvalues -- 0.56375 0.56860 0.57464 0.57710 0.58175 Alpha virt. eigenvalues -- 0.58925 0.59565 0.59858 0.60310 0.60671 Alpha virt. eigenvalues -- 0.60892 0.61363 0.61564 0.62287 0.62982 Alpha virt. eigenvalues -- 0.63650 0.63901 0.64033 0.64886 0.65149 Alpha virt. eigenvalues -- 0.65674 0.65726 0.66248 0.67361 0.67787 Alpha virt. eigenvalues -- 0.68364 0.68948 0.70376 0.70564 0.70977 Alpha virt. eigenvalues -- 0.71027 0.71517 0.72512 0.72727 0.73492 Alpha virt. eigenvalues -- 0.73696 0.74726 0.75423 0.76074 0.76792 Alpha virt. eigenvalues -- 0.77651 0.78147 0.79459 0.79950 0.81243 Alpha virt. eigenvalues -- 0.81695 0.82504 0.83126 0.83693 0.83868 Alpha virt. eigenvalues -- 0.84112 0.84996 0.85269 0.85540 0.87057 Alpha virt. eigenvalues -- 0.87351 0.88049 0.88388 0.88623 0.89181 Alpha virt. eigenvalues -- 0.89761 0.89971 0.90372 0.91419 0.91802 Alpha virt. eigenvalues -- 0.91990 0.92540 0.93370 0.94074 0.94682 Alpha virt. eigenvalues -- 0.95304 0.96860 0.96960 0.97376 0.98741 Alpha virt. eigenvalues -- 0.99459 0.99684 1.00848 1.02156 1.02560 Alpha virt. eigenvalues -- 1.04056 1.04889 1.05372 1.06330 1.06531 Alpha virt. eigenvalues -- 1.07528 1.08813 1.09309 1.10626 1.10984 Alpha virt. eigenvalues -- 1.13639 1.15325 1.16488 1.17239 1.17863 Alpha virt. eigenvalues -- 1.20207 1.21011 1.21407 1.23107 1.24367 Alpha virt. eigenvalues -- 1.25466 1.26100 1.26623 1.27018 1.29543 Alpha virt. eigenvalues -- 1.29796 1.30556 1.31617 1.33114 1.33429 Alpha virt. eigenvalues -- 1.34916 1.36571 1.38160 1.38552 1.38769 Alpha virt. eigenvalues -- 1.40536 1.40696 1.41443 1.42073 1.42758 Alpha virt. eigenvalues -- 1.43965 1.44389 1.44647 1.45255 1.46299 Alpha virt. eigenvalues -- 1.46601 1.47445 1.48233 1.48906 1.49465 Alpha virt. eigenvalues -- 1.50256 1.51374 1.52200 1.53873 1.54203 Alpha virt. eigenvalues -- 1.55346 1.56833 1.57806 1.58373 1.58865 Alpha virt. eigenvalues -- 1.58937 1.59928 1.60332 1.61134 1.63122 Alpha virt. eigenvalues -- 1.65210 1.67814 1.69635 1.71483 1.72387 Alpha virt. eigenvalues -- 1.72871 1.73685 1.74431 1.77796 1.78580 Alpha virt. eigenvalues -- 1.78912 1.80178 1.81680 1.82319 1.84334 Alpha virt. eigenvalues -- 1.84725 1.85404 1.86969 1.87217 1.87518 Alpha virt. eigenvalues -- 1.88046 1.88744 1.89586 1.90117 1.91847 Alpha virt. eigenvalues -- 1.93636 1.94022 1.94594 1.94883 1.96328 Alpha virt. eigenvalues -- 1.97154 1.98800 1.98869 1.99545 2.00139 Alpha virt. eigenvalues -- 2.00919 2.01143 2.01640 2.02499 2.03764 Alpha virt. eigenvalues -- 2.03870 2.04133 2.04965 2.05374 2.06198 Alpha virt. eigenvalues -- 2.07490 2.07937 2.08611 2.09400 2.10432 Alpha virt. eigenvalues -- 2.11792 2.12767 2.13516 2.14138 2.15578 Alpha virt. eigenvalues -- 2.17068 2.17501 2.18394 2.18790 2.19576 Alpha virt. eigenvalues -- 2.20837 2.21806 2.22359 2.24372 2.25103 Alpha virt. eigenvalues -- 2.26553 2.27039 2.28441 2.29936 2.31468 Alpha virt. eigenvalues -- 2.32432 2.33899 2.34325 2.35022 2.35244 Alpha virt. eigenvalues -- 2.36302 2.36973 2.37017 2.37682 2.39792 Alpha virt. eigenvalues -- 2.41020 2.42472 2.42986 2.44079 2.45022 Alpha virt. eigenvalues -- 2.45777 2.46719 2.47339 2.47944 2.48332 Alpha virt. eigenvalues -- 2.49517 2.51282 2.52193 2.52646 2.53868 Alpha virt. eigenvalues -- 2.54168 2.55362 2.56122 2.56421 2.56790 Alpha virt. eigenvalues -- 2.57415 2.60012 2.60505 2.60980 2.63452 Alpha virt. eigenvalues -- 2.64308 2.64669 2.66022 2.66583 2.66821 Alpha virt. eigenvalues -- 2.66876 2.67986 2.69175 2.69267 2.70134 Alpha virt. eigenvalues -- 2.70806 2.71349 2.72791 2.73866 2.74341 Alpha virt. eigenvalues -- 2.74886 2.75628 2.76666 2.77079 2.80606 Alpha virt. eigenvalues -- 2.81270 2.83566 2.84545 2.84891 2.86316 Alpha virt. eigenvalues -- 2.87713 2.90234 2.90825 2.91567 2.92668 Alpha virt. eigenvalues -- 2.93470 2.94353 2.96494 2.97673 2.99751 Alpha virt. eigenvalues -- 3.02121 3.03391 3.04591 3.09085 3.10520 Alpha virt. eigenvalues -- 3.12204 3.12479 3.13501 3.15606 3.16039 Alpha virt. eigenvalues -- 3.19423 3.22919 3.25754 3.26461 3.27181 Alpha virt. eigenvalues -- 3.32463 3.33796 3.34189 3.37537 3.43675 Alpha virt. eigenvalues -- 3.47529 3.47917 3.49886 3.52280 3.54555 Alpha virt. eigenvalues -- 3.56537 3.59264 3.59551 3.63577 3.66760 Alpha virt. eigenvalues -- 3.84013 3.91570 4.02514 4.07456 4.10848 Alpha virt. eigenvalues -- 4.11714 4.13391 4.16900 4.18901 4.21180 Alpha virt. eigenvalues -- 4.21708 4.23258 4.25150 4.27880 4.33806 Alpha virt. eigenvalues -- 4.36478 4.41819 4.42794 4.45400 4.48326 Alpha virt. eigenvalues -- 4.48871 4.49936 4.52289 4.59926 4.70402 Alpha virt. eigenvalues -- 4.75592 4.78416 4.83893 4.97898 5.18788 Alpha virt. eigenvalues -- 5.44089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.326635 -0.000008 0.000000 0.012726 -0.000241 0.000000 2 F -0.000008 9.077709 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.095034 0.000015 0.000008 -0.000054 4 O 0.012726 -0.000000 0.000015 8.162708 0.286219 -0.000018 5 H -0.000241 0.000000 0.000008 0.286219 0.337424 0.000341 6 N 0.000000 0.000000 -0.000054 -0.000018 0.000341 6.707310 7 N 0.000016 -0.000000 -0.000024 -0.023359 0.063480 -0.064403 8 N -0.000006 0.000000 -0.004219 -0.004112 -0.007071 -0.076026 9 N -0.088176 0.000000 -0.000000 0.000072 0.000002 0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000007 0.000335 -0.000794 0.468891 12 C 0.000000 -0.000000 0.005408 -0.000261 0.001194 0.521243 13 C 0.000458 0.000000 0.000747 -0.044911 -0.008545 0.004839 14 C -0.000761 -0.000013 -0.002949 0.261350 -0.028909 -0.000302 15 C -0.001314 0.002943 -0.059649 -0.053071 -0.002156 -0.000060 16 C 0.001573 -0.043349 0.001498 0.001620 0.000584 -0.000000 17 C 0.000475 0.292118 0.000063 0.001007 -0.000011 0.000000 18 C -0.000002 -0.042661 0.002167 -0.000021 -0.000001 -0.000000 19 C -0.000028 0.004004 -0.039345 -0.000028 -0.000002 0.000001 20 C -0.000188 0.000037 0.268799 0.001190 0.000109 -0.000004 21 C -0.068566 0.000000 0.001854 -0.040701 0.006057 0.000002 22 C 0.318119 0.000001 -0.000003 -0.003556 0.000069 -0.000000 23 C 0.285986 0.000000 0.000000 0.000385 -0.000002 0.000000 24 C -0.065280 -0.000000 0.000000 0.000008 -0.000000 0.000000 25 C 0.003703 0.000000 0.000000 0.000000 -0.000000 0.000000 26 C 0.000196 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.000001 0.000000 -0.000000 0.000000 0.000000 0.000000 28 C -0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000015 0.000000 -0.000000 0.000000 0.000000 0.000000 30 C 0.000156 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000006 -0.000046 -0.040087 33 H -0.000000 -0.000000 0.002380 0.000001 -0.000018 -0.029564 34 H 0.001989 -0.001219 -0.000010 0.006850 0.000390 0.000000 35 H -0.000001 0.000346 -0.000010 0.000000 -0.000000 0.000000 36 H 0.003962 0.000000 0.000630 0.001484 -0.000115 0.000000 37 H -0.027931 0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H 0.000009 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000136 0.000000 0.000000 -0.000000 0.000000 0.000000 42 H -0.000012 0.000000 0.010291 0.002870 -0.000064 0.000202 43 H 0.000072 -0.000000 0.000323 -0.000033 0.000213 -0.000165 7 8 9 10 11 12 1 S 0.000016 -0.000006 -0.088176 -0.000000 -0.000000 0.000000 2 F -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F -0.000024 -0.004219 -0.000000 0.000000 0.000007 0.005408 4 O -0.023359 -0.004112 0.000072 0.000000 0.000335 -0.000261 5 H 0.063480 -0.007071 0.000002 0.000000 -0.000794 0.001194 6 N -0.064403 -0.076026 0.000000 0.000000 0.468891 0.521243 7 N 6.799014 0.265704 0.000000 0.000000 0.476825 -0.100031 8 N 0.265704 6.687342 0.000000 0.000000 -0.108488 0.400144 9 N 0.000000 0.000000 6.882069 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.648924 0.000000 0.000000 11 C 0.476825 -0.108488 0.000000 0.000000 4.640717 -0.118652 12 C -0.100031 0.400144 0.000000 0.000000 -0.118652 4.643406 13 C -0.053555 0.249141 -0.000036 0.000000 0.008126 -0.034859 14 C 0.001284 -0.046319 0.003107 -0.000000 0.000335 0.000656 15 C 0.000139 -0.001960 -0.000903 -0.000000 0.000010 0.000435 16 C 0.000020 0.000149 -0.000446 0.000000 0.000009 -0.000005 17 C -0.000002 -0.000002 -0.000014 0.000000 -0.000001 0.000001 18 C 0.000000 0.000001 -0.000003 0.000000 0.000000 -0.000000 19 C 0.000000 -0.000078 -0.000006 -0.000000 0.000000 -0.000040 20 C -0.000014 0.000222 0.000032 0.000000 -0.000002 0.000338 21 C 0.000174 0.003824 -0.048330 0.000000 0.000004 -0.000143 22 C 0.000001 -0.000058 0.469612 0.000000 -0.000000 -0.000000 23 C -0.000000 0.000000 -0.117098 -0.000000 -0.000000 0.000000 24 C 0.000000 -0.000000 0.428873 -0.000000 -0.000000 -0.000000 25 C 0.000000 0.000000 -0.057614 0.000015 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005384 -0.000105 -0.000000 0.000000 27 C -0.000000 0.000000 -0.000122 0.000058 -0.000000 -0.000000 28 C 0.000000 0.000000 -0.000005 -0.102482 0.000000 -0.000000 29 C 0.000000 0.000000 0.000729 0.000109 0.000000 0.000000 30 C 0.000000 0.000000 -0.012114 -0.000104 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.947702 0.000000 0.000000 32 H -0.046992 0.004956 -0.000000 0.000000 0.403029 0.005528 33 H 0.003140 -0.041488 -0.000000 0.000000 0.004926 0.392653 34 H -0.000021 0.000010 0.000071 0.000000 -0.000001 -0.000000 35 H -0.000000 0.000000 -0.000001 -0.000000 -0.000000 -0.000000 36 H 0.000006 0.000115 -0.000446 -0.000000 0.000000 -0.000002 37 H -0.000000 -0.000000 0.004633 0.000000 0.000000 -0.000000 38 H 0.000000 -0.000000 0.000006 -0.000001 0.000000 -0.000000 39 H -0.000000 -0.000000 0.000001 0.000541 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000004 0.000524 0.000000 -0.000000 41 H 0.000000 0.000000 0.019110 -0.000001 0.000000 0.000000 42 H 0.003644 -0.033188 -0.000003 0.000000 -0.000235 -0.002707 43 H -0.000092 -0.041342 -0.000004 0.000000 0.000166 0.001446 13 14 15 16 17 18 1 S 0.000458 -0.000761 -0.001314 0.001573 0.000475 -0.000002 2 F 0.000000 -0.000013 0.002943 -0.043349 0.292118 -0.042661 3 F 0.000747 -0.002949 -0.059649 0.001498 0.000063 0.002167 4 O -0.044911 0.261350 -0.053071 0.001620 0.001007 -0.000021 5 H -0.008545 -0.028909 -0.002156 0.000584 -0.000011 -0.000001 6 N 0.004839 -0.000302 -0.000060 -0.000000 0.000000 -0.000000 7 N -0.053555 0.001284 0.000139 0.000020 -0.000002 0.000000 8 N 0.249141 -0.046319 -0.001960 0.000149 -0.000002 0.000001 9 N -0.000036 0.003107 -0.000903 -0.000446 -0.000014 -0.000003 10 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.008126 0.000335 0.000010 0.000009 -0.000001 0.000000 12 C -0.034859 0.000656 0.000435 -0.000005 0.000001 -0.000000 13 C 4.917632 0.355124 -0.045199 0.002348 0.000002 -0.000016 14 C 0.355124 4.932319 0.138036 -0.017448 0.002974 0.000971 15 C -0.045199 0.138036 5.483891 0.342442 -0.023930 -0.003354 16 C 0.002348 -0.017448 0.342442 5.110125 0.555969 -0.084147 17 C 0.000002 0.002974 -0.023930 0.555969 4.563762 0.408751 18 C -0.000016 0.000971 -0.003354 -0.084147 0.408751 5.039654 19 C 0.000291 0.004975 -0.091606 -0.049980 -0.025586 0.510788 20 C -0.002623 -0.030033 0.394282 -0.029470 -0.022771 -0.060007 21 C -0.030346 0.223541 0.109838 -0.041899 -0.000678 -0.001812 22 C 0.000860 -0.015961 -0.029443 -0.002525 0.000424 0.000105 23 C 0.000002 0.000040 0.000096 -0.000189 -0.000012 -0.000000 24 C 0.000000 -0.000177 0.000027 0.000083 0.000001 -0.000000 25 C 0.000000 0.000000 0.000003 0.000001 0.000000 0.000000 26 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 27 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 28 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 C -0.000000 0.000000 -0.000001 -0.000000 -0.000000 0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 32 H -0.000125 0.000001 0.000000 0.000000 -0.000000 -0.000000 33 H 0.000769 -0.000008 0.000083 -0.000001 -0.000000 0.000000 34 H 0.000210 -0.003480 -0.038246 0.369021 -0.026143 0.005195 35 H 0.000000 -0.000007 0.000158 0.003262 -0.043599 0.364122 36 H -0.004477 -0.026743 -0.020986 0.002413 0.000105 0.000045 37 H 0.000000 -0.000002 0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 41 H -0.000000 0.000001 0.000000 0.000000 -0.000000 -0.000000 42 H 0.376798 -0.024595 -0.001822 -0.000208 -0.000001 -0.000012 43 H 0.380799 -0.039792 0.005537 -0.000082 0.000000 0.000000 19 20 21 22 23 24 1 S -0.000028 -0.000188 -0.068566 0.318119 0.285986 -0.065280 2 F 0.004004 0.000037 0.000000 0.000001 0.000000 -0.000000 3 F -0.039345 0.268799 0.001854 -0.000003 0.000000 0.000000 4 O -0.000028 0.001190 -0.040701 -0.003556 0.000385 0.000008 5 H -0.000002 0.000109 0.006057 0.000069 -0.000002 -0.000000 6 N 0.000001 -0.000004 0.000002 -0.000000 0.000000 0.000000 7 N 0.000000 -0.000014 0.000174 0.000001 -0.000000 0.000000 8 N -0.000078 0.000222 0.003824 -0.000058 0.000000 -0.000000 9 N -0.000006 0.000032 -0.048330 0.469612 -0.117098 0.428873 10 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 -0.000002 0.000004 -0.000000 -0.000000 -0.000000 12 C -0.000040 0.000338 -0.000143 -0.000000 0.000000 -0.000000 13 C 0.000291 -0.002623 -0.030346 0.000860 0.000002 0.000000 14 C 0.004975 -0.030033 0.223541 -0.015961 0.000040 -0.000177 15 C -0.091606 0.394282 0.109838 -0.029443 0.000096 0.000027 16 C -0.049980 -0.029470 -0.041899 -0.002525 -0.000189 0.000083 17 C -0.025586 -0.022771 -0.000678 0.000424 -0.000012 0.000001 18 C 0.510788 -0.060007 -0.001812 0.000105 -0.000000 -0.000000 19 C 5.241110 0.603584 0.006302 -0.000192 0.000000 -0.000000 20 C 0.603584 4.564610 -0.012188 0.000868 0.000001 -0.000003 21 C 0.006302 -0.012188 5.301209 0.351941 0.004577 0.003777 22 C -0.000192 0.000868 0.351941 4.930709 -0.061898 -0.065159 23 C 0.000000 0.000001 0.004577 -0.061898 5.424047 0.531123 24 C -0.000000 -0.000003 0.003777 -0.065159 0.531123 4.683740 25 C -0.000000 0.000000 -0.000286 0.010997 -0.069939 0.324345 26 C 0.000000 0.000000 0.000002 -0.000067 -0.022357 -0.047436 27 C 0.000000 -0.000000 -0.000000 0.000002 0.000083 0.006510 28 C -0.000000 -0.000000 0.000000 0.000000 0.000005 0.000672 29 C 0.000000 -0.000000 -0.000000 -0.000019 -0.000257 0.006592 30 C -0.000000 0.000000 -0.000015 -0.000067 0.013075 -0.038141 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000003 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 33 H -0.000001 -0.000019 0.000004 0.000000 -0.000000 0.000000 34 H 0.000619 0.003618 -0.001274 0.001299 -0.000080 -0.000005 35 H -0.025211 0.003377 0.000107 -0.000006 0.000000 0.000000 36 H 0.000031 -0.008254 0.383572 -0.019469 0.000003 0.000473 37 H 0.000000 -0.000000 -0.000070 0.001837 0.357979 -0.003346 38 H 0.000000 -0.000000 0.000000 -0.000001 0.004778 -0.011955 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 -0.000178 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000178 41 H 0.000000 -0.000000 -0.000048 -0.000343 0.000651 -0.012407 42 H 0.000129 -0.000358 0.000319 0.000230 -0.000000 0.000000 43 H 0.000002 0.000101 -0.004144 -0.000039 0.000000 -0.000000 25 26 27 28 29 30 1 S 0.003703 0.000196 -0.000001 -0.000001 0.000015 0.000156 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 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 6 N 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 7 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 8 N 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 9 N -0.057614 0.005384 -0.000122 -0.000005 0.000729 -0.012114 10 N 0.000015 -0.000105 0.000058 -0.102482 0.000109 -0.000104 11 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 12 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 C 0.000000 -0.000000 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 0.010997 -0.000067 0.000002 0.000000 -0.000019 -0.000067 23 C -0.069939 -0.022357 0.000083 0.000005 -0.000257 0.013075 24 C 0.324345 -0.047436 0.006510 0.000672 0.006592 -0.038141 25 C 4.815828 0.541442 -0.022104 -0.023912 -0.025385 0.485810 26 C 0.541442 4.953327 0.507794 -0.036522 -0.049720 -0.070030 27 C -0.022104 0.507794 4.834051 0.538559 -0.027489 -0.049030 28 C -0.023912 -0.036522 0.538559 4.899001 0.535679 -0.033617 29 C -0.025385 -0.049720 -0.027489 0.535679 4.862006 0.482458 30 C 0.485810 -0.070030 -0.049030 -0.033617 0.482458 4.993765 31 C 0.001108 0.005046 -0.040602 0.218585 -0.040727 0.004625 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 -0.006812 0.002680 0.000118 -0.000000 0.000003 -0.000258 38 H -0.034191 0.371304 -0.033644 0.003503 0.000556 0.005032 39 H 0.002716 -0.028275 0.377427 -0.040953 0.004159 0.000626 40 H 0.003004 0.000579 0.004227 -0.041941 0.378038 -0.028625 41 H -0.040976 0.004953 0.000479 0.003711 -0.036045 0.374631 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 0.001989 -0.000001 0.003962 2 F -0.000000 -0.000000 -0.000000 -0.001219 0.000346 0.000000 3 F 0.000000 0.000000 0.002380 -0.000010 -0.000010 0.000630 4 O 0.000000 0.000006 0.000001 0.006850 0.000000 0.001484 5 H -0.000000 -0.000046 -0.000018 0.000390 -0.000000 -0.000115 6 N 0.000000 -0.040087 -0.029564 0.000000 0.000000 0.000000 7 N 0.000000 -0.046992 0.003140 -0.000021 -0.000000 0.000006 8 N 0.000000 0.004956 -0.041488 0.000010 0.000000 0.000115 9 N -0.000000 -0.000000 -0.000000 0.000071 -0.000001 -0.000446 10 N 0.947702 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.403029 0.004926 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005528 0.392653 -0.000000 -0.000000 -0.000002 13 C 0.000000 -0.000125 0.000769 0.000210 0.000000 -0.004477 14 C -0.000000 0.000001 -0.000008 -0.003480 -0.000007 -0.026743 15 C 0.000000 0.000000 0.000083 -0.038246 0.000158 -0.020986 16 C 0.000000 0.000000 -0.000001 0.369021 0.003262 0.002413 17 C 0.000000 -0.000000 -0.000000 -0.026143 -0.043599 0.000105 18 C -0.000000 -0.000000 0.000000 0.005195 0.364122 0.000045 19 C -0.000000 0.000000 -0.000001 0.000619 -0.025211 0.000031 20 C 0.000000 0.000000 -0.000019 0.003618 0.003377 -0.008254 21 C -0.000000 0.000000 0.000004 -0.001274 0.000107 0.383572 22 C 0.000000 0.000000 0.000000 0.001299 -0.000006 -0.019469 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 0.000473 25 C 0.001108 -0.000000 -0.000000 0.000000 -0.000000 -0.000022 26 C 0.005046 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.040602 0.000000 0.000000 0.000000 0.000000 -0.000000 28 C 0.218585 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040727 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004625 0.000000 0.000000 0.000000 -0.000000 -0.000010 31 C 4.685916 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.525604 -0.000117 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000117 0.494138 0.000000 -0.000000 -0.000001 34 H 0.000000 -0.000000 0.000000 0.532438 -0.000098 -0.000129 35 H -0.000000 -0.000000 -0.000000 -0.000098 0.552293 -0.000002 36 H 0.000000 0.000000 -0.000001 -0.000129 -0.000002 0.506874 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 -0.006031 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006209 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 0.001509 -0.000013 0.000000 0.001660 43 H -0.000000 -0.000001 -0.000018 -0.000009 -0.000000 0.000659 37 38 39 40 41 42 1 S -0.027931 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 0.010291 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002870 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 0.003644 8 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.033188 9 N 0.004633 0.000006 0.000001 -0.000004 0.019110 -0.000003 10 N 0.000000 -0.000001 0.000541 0.000524 -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 -0.002707 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.376798 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.024595 15 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.001822 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 -0.000358 21 C -0.000070 0.000000 0.000000 -0.000000 -0.000048 0.000319 22 C 0.001837 -0.000001 -0.000000 0.000000 -0.000343 0.000230 23 C 0.357979 0.004778 0.000005 0.000001 0.000651 -0.000000 24 C -0.003346 -0.011955 -0.000178 -0.000178 -0.012407 0.000000 25 C -0.006812 -0.034191 0.002716 0.003004 -0.040976 0.000000 26 C 0.002680 0.371304 -0.028275 0.000579 0.004953 -0.000000 27 C 0.000118 -0.033644 0.377427 0.004227 0.000479 -0.000000 28 C -0.000000 0.003503 -0.040953 -0.041941 0.003711 0.000000 29 C 0.000003 0.000556 0.004159 0.378038 -0.036045 -0.000000 30 C -0.000258 0.005032 0.000626 -0.028625 0.374631 -0.000000 31 C 0.000000 -0.000220 -0.006031 -0.006209 -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 0.001509 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000013 35 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000097 0.001660 37 H 0.498179 0.001868 -0.000001 0.000000 -0.000011 0.000000 38 H 0.001868 0.574111 -0.004768 0.000015 -0.000139 0.000000 39 H -0.000001 -0.004768 0.557183 -0.000141 0.000014 0.000000 40 H 0.000000 0.000015 -0.000141 0.559315 -0.004755 -0.000000 41 H -0.000011 -0.000139 0.000014 -0.004755 0.560237 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.520170 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.020511 43 1 S 0.000072 2 F -0.000000 3 F 0.000323 4 O -0.000033 5 H 0.000213 6 N -0.000165 7 N -0.000092 8 N -0.041342 9 N -0.000004 10 N 0.000000 11 C 0.000166 12 C 0.001446 13 C 0.380799 14 C -0.039792 15 C 0.005537 16 C -0.000082 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000101 21 C -0.004144 22 C -0.000039 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 0.000659 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.020511 43 H 0.540640 Mulliken charges: 1 1 S 0.296288 2 F -0.289910 3 F -0.282960 4 O -0.568775 5 H 0.351885 6 N -0.492147 7 N -0.324954 8 N -0.247253 9 N -0.488378 10 N -0.495180 11 C 0.224792 12 C 0.284250 13 C -0.073453 14 C 0.312784 15 C -0.104221 16 C -0.121366 17 C 0.317096 18 C -0.139763 19 C -0.139734 20 C 0.324768 21 C -0.146605 22 C 0.111731 23 C -0.351006 24 C 0.258042 25 C 0.092268 26 C -0.138194 27 C -0.096317 28 C 0.079716 29 C -0.090703 30 C -0.128167 31 C 0.231009 32 H 0.148238 33 H 0.171632 34 H 0.149018 35 H 0.145271 36 H 0.178525 37 H 0.171133 38 H 0.123737 39 H 0.137676 40 H 0.136151 41 H 0.130901 42 H 0.165902 43 H 0.176274 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.296288 2 F -0.289910 3 F -0.282960 4 O -0.216889 6 N -0.492147 7 N -0.324954 8 N -0.247253 9 N -0.488378 10 N -0.495180 11 C 0.373030 12 C 0.455882 13 C 0.268722 14 C 0.312784 15 C -0.104221 16 C 0.027653 17 C 0.317096 18 C 0.005507 19 C -0.139734 20 C 0.324768 21 C 0.031920 22 C 0.111731 23 C -0.179874 24 C 0.258042 25 C 0.092268 26 C -0.014457 27 C 0.041359 28 C 0.079716 29 C 0.045448 30 C 0.002733 31 C 0.231009 Electronic spatial extent (au): = 100034.8659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1871 Y= -4.5657 Z= -3.0128 Tot= 6.3309 Quadrupole moment (field-independent basis, Debye-Ang): XX= -157.7184 YY= -241.9649 ZZ= -299.9655 XY= 26.2680 XZ= 31.8001 YZ= -70.9570 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 75.4979 YY= -8.7486 ZZ= -66.7492 XY= 26.2680 XZ= 31.8001 YZ= -70.9570 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -963.0796 YYY= -4748.7617 ZZZ= -6351.1752 XYY= -150.3157 XXY= -1171.4804 XXZ= -1069.1343 XZZ= -126.6527 YZZ= -2972.0577 YYZ= -2102.1562 XYZ= 301.0212 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7583.0393 YYYY= -70734.0834 ZZZZ= -118163.9231 XXXY= -6824.2664 XXXZ= -3863.9391 YYYX= -6272.9969 YYYZ= -37439.4693 ZZZX= -2300.7753 ZZZY= -59044.1293 XXYY= -10415.7753 XXZZ= -12067.3962 YYZZ= -39430.0776 XXYZ= -8040.7279 YYXZ= 1103.7172 ZZXY= -100.2969 N-N= 2.857399455979D+03 E-N=-9.820740031233D+03 KE= 1.741404093388D+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 -0.000422583 0.000899091 0.001212810 2 9 -0.002281904 -0.000942101 -0.000773560 3 9 -0.002131770 0.000569868 0.000687327 4 8 -0.000144139 -0.000480804 -0.002978344 5 1 -0.000853321 0.000822320 0.002437034 6 7 -0.000341361 -0.000724329 -0.001690428 7 7 0.000843860 0.001159568 -0.001120258 8 7 -0.000004042 0.000568439 -0.002618487 9 7 0.000033456 0.001135215 0.000088931 10 7 -0.003635554 0.005752935 0.013426369 11 6 -0.001442379 -0.003459341 -0.001011712 12 6 0.000150226 0.002142865 0.005224311 13 6 0.000927748 0.001146929 0.001418228 14 6 0.001956135 -0.001167261 0.001362184 15 6 -0.001707735 0.000932420 -0.001503079 16 6 0.000657678 0.000413552 0.000262994 17 6 0.002515754 0.001819277 0.001103631 18 6 -0.001963958 -0.002367879 0.000840846 19 6 0.000932992 0.004316098 -0.000644620 20 6 0.001852530 -0.004025539 -0.000258665 21 6 0.001329466 0.000031824 -0.000109180 22 6 0.000475641 0.000020197 -0.001898892 23 6 -0.000627269 -0.000886363 0.000976211 24 6 -0.000141544 -0.000938792 -0.000375669 25 6 -0.000072447 0.000082709 0.000121174 26 6 -0.000499569 -0.001433185 0.000110305 27 6 -0.000713822 -0.000836654 0.001028438 28 6 0.000275214 -0.000420945 -0.001013907 29 6 0.000498649 0.001936684 0.000384287 30 6 0.000072245 0.000405351 0.000060850 31 6 0.003809607 -0.005901012 -0.013985875 32 1 -0.000071615 -0.000124370 0.000186459 33 1 0.000315466 -0.000440996 0.000418733 34 1 0.000148197 0.000076500 0.000151108 35 1 0.000004533 0.000025000 -0.000654473 36 1 0.000150068 -0.000485695 -0.000541190 37 1 0.000199173 -0.000032368 -0.000319007 38 1 0.000008427 0.000552839 0.000374998 39 1 0.000161719 -0.000249145 -0.000599751 40 1 0.000150175 -0.000217260 -0.000492030 41 1 -0.000151573 0.000272964 0.000678843 42 1 0.000178476 -0.000808109 0.000250268 43 1 -0.000440849 0.000859501 -0.000217214 ------------------------------------------------------------------- Cartesian Forces: Max 0.013985875 RMS 0.002274787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015052697 RMS 0.001219506 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=-6.54992715D-04 EMin= 5.47411969D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01629660 RMS(Int)= 0.00012458 Iteration 2 RMS(Cart)= 0.00018529 RMS(Int)= 0.00001127 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001127 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 3.29649 R2 3.24376 -0.00065 0.00000 -0.00214 -0.00214 3.24162 R3 2.53348 0.00259 0.00000 0.00453 0.00453 2.53801 R4 2.56236 -0.00205 0.00000 -0.00381 -0.00381 2.55854 R5 1.85964 -0.00271 0.00000 -0.00534 -0.00534 1.85430 R6 2.61040 0.00001 0.00000 0.00002 0.00002 2.61043 R7 2.55500 0.00163 0.00000 0.00339 0.00339 2.55839 R8 2.48956 0.00382 0.00000 0.00636 0.00635 2.49592 R9 2.56177 0.00080 0.00000 0.00102 0.00102 2.56279 R10 2.49362 -0.00083 0.00000 -0.00136 -0.00135 2.49227 R11 2.53736 -0.00263 0.00000 -0.00487 -0.00487 2.53249 R12 2.74467 0.00067 0.00000 0.00178 0.00178 2.74645 R13 2.45291 0.00104 0.00000 0.00163 0.00163 2.45454 R14 2.60134 0.00163 0.00000 0.00342 0.00342 2.60475 R15 2.17597 0.01505 0.00000 0.01127 0.01127 2.18723 R16 2.04236 -0.00003 0.00000 -0.00008 -0.00008 2.04228 R17 2.04124 -0.00020 0.00000 -0.00057 -0.00057 2.04067 R18 2.86581 -0.00010 0.00000 -0.00033 -0.00033 2.86548 R19 2.05271 -0.00064 0.00000 -0.00181 -0.00181 2.05090 R20 2.06736 -0.00093 0.00000 -0.00271 -0.00271 2.06466 R21 2.93791 0.00160 0.00000 0.00626 0.00625 2.94416 R22 2.78352 -0.00085 0.00000 -0.00359 -0.00360 2.77992 R23 2.80795 -0.00101 0.00000 -0.00339 -0.00339 2.80456 R24 2.78903 -0.00066 0.00000 -0.00195 -0.00194 2.78709 R25 2.97505 0.00017 0.00000 0.00175 0.00177 2.97682 R26 2.53900 -0.00011 0.00000 -0.00039 -0.00040 2.53861 R27 2.04403 -0.00009 0.00000 -0.00025 -0.00025 2.04378 R28 2.74634 -0.00097 0.00000 -0.00252 -0.00252 2.74382 R29 2.53312 0.00204 0.00000 0.00383 0.00383 2.53695 R30 2.05682 -0.00017 0.00000 -0.00050 -0.00050 2.05633 R31 2.50450 0.00241 0.00000 0.00418 0.00419 2.50869 R32 2.79162 0.00006 0.00000 0.00018 0.00018 2.79179 R33 2.05114 -0.00049 0.00000 -0.00137 -0.00137 2.04977 R34 2.57961 -0.00021 0.00000 -0.00042 -0.00042 2.57919 R35 2.04084 -0.00022 0.00000 -0.00060 -0.00060 2.04024 R36 2.78597 0.00009 0.00000 0.00025 0.00025 2.78622 R37 2.64283 0.00077 0.00000 0.00168 0.00167 2.64451 R38 2.64176 0.00100 0.00000 0.00216 0.00216 2.64392 R39 2.61467 -0.00057 0.00000 -0.00117 -0.00117 2.61349 R40 2.04975 -0.00060 0.00000 -0.00170 -0.00170 2.04805 R41 2.64148 0.00077 0.00000 0.00167 0.00167 2.64316 R42 2.04907 -0.00034 0.00000 -0.00096 -0.00096 2.04811 R43 2.63994 0.00048 0.00000 0.00105 0.00105 2.64098 R44 2.71081 -0.00060 0.00000 -0.00148 -0.00148 2.70933 R45 2.61644 -0.00065 0.00000 -0.00135 -0.00135 2.61509 R46 2.04927 -0.00028 0.00000 -0.00078 -0.00078 2.04849 R47 2.04662 -0.00038 0.00000 -0.00107 -0.00107 2.04555 A1 1.55008 0.00141 0.00000 0.00502 0.00501 1.55509 A2 1.87201 -0.00010 0.00000 -0.00062 -0.00062 1.87139 A3 1.79485 0.00085 0.00000 0.00595 0.00594 1.80079 A4 1.79321 0.00167 0.00000 0.00549 0.00549 1.79870 A5 1.90474 0.00074 0.00000 0.00187 0.00187 1.90661 A6 2.09243 0.00014 0.00000 0.00111 0.00111 2.09355 A7 2.28587 -0.00088 0.00000 -0.00295 -0.00295 2.28292 A8 1.95623 -0.00030 0.00000 -0.00033 -0.00034 1.95590 A9 2.00251 -0.00206 0.00000 -0.00832 -0.00832 1.99418 A10 2.15567 0.00127 0.00000 0.00564 0.00564 2.16131 A11 2.12501 0.00079 0.00000 0.00268 0.00267 2.12769 A12 1.92942 -0.00120 0.00000 -0.00494 -0.00495 1.92447 A13 2.20869 0.00102 0.00000 0.00512 0.00512 2.21382 A14 2.14501 0.00018 0.00000 -0.00012 -0.00012 2.14489 A15 1.93584 -0.00129 0.00000 -0.00531 -0.00532 1.93052 A16 1.88597 0.00054 0.00000 0.00502 0.00503 1.89099 A17 1.89857 0.00043 0.00000 0.00059 0.00057 1.89915 A18 1.95796 0.00062 0.00000 0.00507 0.00508 1.96304 A19 1.87596 0.00012 0.00000 -0.00204 -0.00205 1.87391 A20 1.90879 -0.00043 0.00000 -0.00352 -0.00352 1.90527 A21 1.96701 0.00032 0.00000 0.00164 0.00163 1.96863 A22 2.01592 -0.00139 0.00000 -0.01100 -0.01099 2.00493 A23 1.99970 -0.00016 0.00000 0.00440 0.00441 2.00411 A24 2.13084 0.00111 0.00000 0.00632 0.00632 2.13716 A25 2.10702 -0.00002 0.00000 -0.00219 -0.00220 2.10482 A26 2.04038 -0.00019 0.00000 -0.00203 -0.00205 2.03833 A27 2.14737 0.00080 0.00000 0.00852 0.00851 2.15588 A28 1.93885 -0.00039 0.00000 -0.00158 -0.00159 1.93727 A29 2.08548 -0.00002 0.00000 -0.00388 -0.00389 2.08158 A30 2.10068 0.00044 0.00000 0.00170 0.00170 2.10238 A31 2.10407 0.00065 0.00000 0.00129 0.00129 2.10536 A32 2.08038 -0.00051 0.00000 -0.00177 -0.00177 2.07861 A33 2.09866 -0.00015 0.00000 0.00048 0.00048 2.09914 A34 2.11241 -0.00026 0.00000 -0.00043 -0.00044 2.11197 A35 2.07412 -0.00017 0.00000 -0.00002 -0.00002 2.07410 A36 2.08031 0.00045 0.00000 0.00116 0.00117 2.08149 A37 2.01144 0.00014 0.00000 0.00154 0.00151 2.01295 A38 2.06945 -0.00005 0.00000 0.00069 0.00064 2.07009 A39 2.18061 -0.00001 0.00000 0.00118 0.00113 2.18174 A40 2.16712 -0.00182 0.00000 -0.00638 -0.00635 2.16077 A41 2.05992 0.00084 0.00000 0.00405 0.00401 2.06393 A42 2.13004 -0.00180 0.00000 -0.00641 -0.00646 2.12357 A43 2.08042 0.00102 0.00000 0.00467 0.00465 2.08507 A44 2.18773 -0.00076 0.00000 -0.00012 -0.00011 2.18762 A45 2.03218 0.00016 0.00000 -0.00430 -0.00431 2.02788 A46 2.15947 -0.00152 0.00000 -0.00632 -0.00632 2.15315 A47 1.93429 0.00073 0.00000 0.00315 0.00317 1.93746 A48 1.93249 0.00058 0.00000 0.00366 0.00365 1.93614 A49 1.99077 -0.00097 0.00000 -0.00361 -0.00361 1.98715 A50 2.19675 0.00000 0.00000 -0.00009 -0.00009 2.19666 A51 2.09545 0.00097 0.00000 0.00376 0.00376 2.09921 A52 1.93653 -0.00082 0.00000 -0.00399 -0.00399 1.93254 A53 2.10270 0.00010 0.00000 0.00008 0.00008 2.10278 A54 2.24394 0.00072 0.00000 0.00392 0.00393 2.24787 A55 1.99105 0.00069 0.00000 0.00303 0.00303 1.99408 A56 2.07586 0.00050 0.00000 0.00183 0.00183 2.07770 A57 2.21627 -0.00118 0.00000 -0.00486 -0.00486 2.21141 A58 2.12376 -0.00095 0.00000 -0.00387 -0.00387 2.11989 A59 2.08711 0.00043 0.00000 0.00164 0.00164 2.08875 A60 2.07232 0.00052 0.00000 0.00223 0.00223 2.07454 A61 2.11004 -0.00036 0.00000 -0.00142 -0.00142 2.10861 A62 2.09871 0.00047 0.00000 0.00254 0.00254 2.10125 A63 2.07444 -0.00012 0.00000 -0.00112 -0.00112 2.07332 A64 2.09282 -0.00057 0.00000 -0.00239 -0.00239 2.09043 A65 2.10135 -0.00030 0.00000 -0.00247 -0.00247 2.09888 A66 2.08901 0.00087 0.00000 0.00486 0.00486 2.09388 A67 2.08855 0.00129 0.00000 0.00529 0.00529 2.09384 A68 2.09586 -0.00050 0.00000 -0.00207 -0.00207 2.09379 A69 2.09878 -0.00079 0.00000 -0.00322 -0.00322 2.09556 A70 2.09457 -0.00093 0.00000 -0.00408 -0.00407 2.09050 A71 2.08818 0.00096 0.00000 0.00512 0.00512 2.09330 A72 2.10043 -0.00003 0.00000 -0.00105 -0.00105 2.09939 A73 2.10808 0.00005 0.00000 0.00037 0.00037 2.10845 A74 2.07216 0.00063 0.00000 0.00390 0.00390 2.07606 A75 2.10294 -0.00068 0.00000 -0.00427 -0.00427 2.09868 A76 3.14071 0.00004 0.00000 0.00259 0.00259 3.14330 A77 3.14207 -0.00001 0.00000 -0.00086 -0.00086 3.14121 D1 0.01317 -0.00015 0.00000 -0.00757 -0.00758 0.00559 D2 3.13232 -0.00009 0.00000 -0.00459 -0.00460 3.12772 D3 -0.01219 0.00011 0.00000 0.00635 0.00636 -0.00583 D4 3.13437 0.00007 0.00000 0.00383 0.00384 3.13822 D5 -0.79884 -0.00018 0.00000 -0.00206 -0.00207 -0.80091 D6 1.76476 0.00028 0.00000 -0.00429 -0.00425 1.76051 D7 2.98584 -0.00035 0.00000 -0.00623 -0.00627 2.97957 D8 -0.00885 0.00002 0.00000 0.00008 0.00009 -0.00875 D9 3.13327 0.00005 0.00000 0.00234 0.00234 3.13560 D10 0.00998 -0.00010 0.00000 -0.00422 -0.00421 0.00576 D11 -3.11978 -0.00025 0.00000 -0.00978 -0.00981 -3.12959 D12 0.00248 -0.00013 0.00000 -0.00632 -0.00635 -0.00387 D13 3.12806 -0.00011 0.00000 -0.00450 -0.00452 3.12354 D14 0.00405 0.00008 0.00000 0.00389 0.00388 0.00793 D15 -3.13805 0.00004 0.00000 0.00168 0.00169 -3.13637 D16 -0.00826 0.00016 0.00000 0.00696 0.00694 -0.00132 D17 3.12201 0.00032 0.00000 0.01233 0.01231 3.13432 D18 -3.13148 0.00012 0.00000 0.00481 0.00479 -3.12668 D19 -0.00120 0.00027 0.00000 0.01017 0.01016 0.00896 D20 -0.90290 0.00036 0.00000 0.01843 0.01843 -0.88447 D21 -3.05575 0.00005 0.00000 0.01213 0.01213 -3.04362 D22 1.15683 0.00001 0.00000 0.01317 0.01317 1.17000 D23 2.21866 0.00041 0.00000 0.02077 0.02077 2.23943 D24 0.06581 0.00010 0.00000 0.01447 0.01447 0.08028 D25 -2.00479 0.00006 0.00000 0.01551 0.01551 -1.98929 D26 -0.01030 0.00014 0.00000 0.00661 0.00660 -0.00370 D27 -3.13088 0.00010 0.00000 0.00386 0.00385 -3.12703 D28 0.00055 -0.00004 0.00000 -0.00151 -0.00152 -0.00097 D29 -3.13920 -0.00004 0.00000 -0.00245 -0.00245 3.14153 D30 1.14356 -0.00031 0.00000 -0.00650 -0.00650 1.13706 D31 -1.37682 0.00016 0.00000 0.00253 0.00253 -1.37429 D32 -2.68525 -0.00017 0.00000 0.00079 0.00080 -2.68445 D33 -3.02876 -0.00009 0.00000 -0.00031 -0.00031 -3.02906 D34 0.73405 0.00038 0.00000 0.00873 0.00872 0.74277 D35 -0.57438 0.00005 0.00000 0.00698 0.00699 -0.56739 D36 -0.92986 -0.00017 0.00000 -0.00295 -0.00295 -0.93281 D37 2.83294 0.00030 0.00000 0.00609 0.00608 2.83902 D38 1.52451 -0.00003 0.00000 0.00434 0.00435 1.52886 D39 -0.05522 0.00044 0.00000 0.01422 0.01422 -0.04100 D40 -2.57233 0.00019 0.00000 0.00620 0.00619 -2.56615 D41 2.44923 0.00056 0.00000 0.00927 0.00928 2.45851 D42 -0.06788 0.00031 0.00000 0.00126 0.00124 -0.06664 D43 0.09698 0.00032 0.00000 0.00822 0.00822 0.10520 D44 2.65980 0.00049 0.00000 0.00769 0.00770 2.66750 D45 -2.34551 0.00001 0.00000 0.00187 0.00186 -2.34364 D46 0.21731 0.00018 0.00000 0.00133 0.00134 0.21865 D47 -2.88317 -0.00054 0.00000 -0.00715 -0.00714 -2.89032 D48 0.27179 -0.00055 0.00000 -0.00764 -0.00764 0.26416 D49 -0.29469 0.00009 0.00000 0.00351 0.00350 -0.29119 D50 2.86028 0.00008 0.00000 0.00302 0.00301 2.86328 D51 2.27417 0.00030 0.00000 -0.00191 -0.00190 2.27226 D52 -0.85405 0.00029 0.00000 -0.00240 -0.00240 -0.85645 D53 0.09797 0.00006 0.00000 -0.00689 -0.00689 0.09108 D54 3.07180 0.00026 0.00000 0.00748 0.00751 3.07931 D55 -2.45067 -0.00021 0.00000 -0.01410 -0.01413 -2.46479 D56 0.52316 -0.00001 0.00000 0.00027 0.00028 0.52344 D57 1.26934 -0.00024 0.00000 -0.00653 -0.00655 1.26280 D58 -2.04002 -0.00005 0.00000 0.00784 0.00786 -2.03216 D59 -0.19198 -0.00037 0.00000 -0.00465 -0.00465 -0.19663 D60 -2.55111 -0.00048 0.00000 -0.00743 -0.00743 -2.55854 D61 2.32350 -0.00043 0.00000 -0.01190 -0.01189 2.31161 D62 -0.03563 -0.00054 0.00000 -0.01467 -0.01467 -0.05030 D63 3.13934 -0.00024 0.00000 -0.00703 -0.00704 3.13230 D64 -0.19774 -0.00015 0.00000 -0.00279 -0.00279 -0.20053 D65 -0.01577 -0.00023 0.00000 -0.00655 -0.00656 -0.02232 D66 2.93034 -0.00014 0.00000 -0.00232 -0.00231 2.92803 D67 -2.82721 0.00009 0.00000 0.00366 0.00367 -2.82354 D68 0.52547 -0.00026 0.00000 -0.01285 -0.01286 0.51261 D69 0.50555 0.00002 0.00000 -0.00043 -0.00043 0.50512 D70 -2.42496 -0.00033 0.00000 -0.01694 -0.01696 -2.44191 D71 -0.28080 0.00016 0.00000 0.00411 0.00408 -0.27672 D72 2.63440 0.00053 0.00000 0.02175 0.02174 2.65615 D73 2.72176 0.00034 0.00000 0.01203 0.01198 2.73373 D74 -0.24506 -0.00015 0.00000 -0.00405 -0.00403 -0.24909 D75 -0.13723 0.00012 0.00000 0.00081 0.00082 -0.13641 D76 2.98069 0.00016 0.00000 0.00387 0.00388 2.98457 D77 1.19572 -0.00012 0.00000 0.00089 0.00089 1.19660 D78 -1.96954 -0.00008 0.00000 0.00395 0.00395 -1.96560 D79 -2.72765 0.00005 0.00000 0.00348 0.00348 -2.72417 D80 0.39027 0.00009 0.00000 0.00654 0.00654 0.39681 D81 0.00939 -0.00007 0.00000 -0.00424 -0.00423 0.00516 D82 -3.13421 -0.00007 0.00000 -0.00320 -0.00320 -3.13741 D83 -3.13768 -0.00002 0.00000 -0.00147 -0.00147 -3.13915 D84 0.00190 -0.00002 0.00000 -0.00044 -0.00044 0.00146 D85 -3.09607 -0.00003 0.00000 -0.00257 -0.00258 -3.09865 D86 0.04569 -0.00003 0.00000 -0.00265 -0.00266 0.04303 D87 0.04762 -0.00004 0.00000 -0.00365 -0.00365 0.04397 D88 -3.09380 -0.00004 0.00000 -0.00373 -0.00373 -3.09753 D89 -3.13964 0.00001 0.00000 0.00045 0.00045 -3.13919 D90 0.00532 -0.00001 0.00000 -0.00030 -0.00030 0.00502 D91 0.00178 0.00001 0.00000 0.00053 0.00053 0.00231 D92 -3.13644 -0.00000 0.00000 -0.00022 -0.00022 -3.13666 D93 3.14007 0.00000 0.00000 0.00001 0.00001 3.14007 D94 -0.00081 -0.00002 0.00000 -0.00086 -0.00086 -0.00167 D95 -0.00136 -0.00000 0.00000 -0.00007 -0.00007 -0.00143 D96 3.14094 -0.00002 0.00000 -0.00093 -0.00093 3.14001 D97 -0.00109 -0.00001 0.00000 -0.00044 -0.00044 -0.00152 D98 -3.14108 -0.00001 0.00000 -0.00048 -0.00048 -3.14156 D99 3.13719 0.00001 0.00000 0.00030 0.00030 3.13749 D100 -0.00280 0.00001 0.00000 0.00026 0.00026 -0.00254 D101 -0.00006 -0.00000 0.00000 -0.00010 -0.00010 -0.00016 D102 -3.14062 -0.00000 0.00000 -0.00016 -0.00016 -3.14078 D103 3.13994 -0.00000 0.00000 -0.00007 -0.00007 3.13987 D104 -0.00062 -0.00000 0.00000 -0.00013 -0.00013 -0.00074 D105 0.00048 0.00001 0.00000 0.00055 0.00055 0.00103 D106 3.14145 0.00001 0.00000 0.00055 0.00055 -3.14118 D107 3.14103 0.00001 0.00000 0.00061 0.00061 -3.14154 D108 -0.00118 0.00001 0.00000 0.00061 0.00061 -0.00057 D109 0.00025 -0.00001 0.00000 -0.00047 -0.00047 -0.00022 D110 3.14112 0.00001 0.00000 0.00041 0.00041 3.14153 D111 -3.14072 -0.00001 0.00000 -0.00047 -0.00047 -3.14119 D112 0.00015 0.00001 0.00000 0.00041 0.00041 0.00056 Item Value Threshold Converged? Maximum Force 0.015053 0.000002 NO RMS Force 0.001220 0.000001 NO Maximum Displacement 0.112437 0.000006 NO RMS Displacement 0.016315 0.000004 NO Predicted change in Energy=-3.298146D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.652053 5.317641 7.276391 2 9 0 -1.146868 7.897307 3.749867 3 9 0 3.795098 9.735442 3.870473 4 8 0 3.126556 5.697646 4.869278 5 1 0 3.394349 5.436556 3.962096 6 7 0 5.384125 7.343080 0.992559 7 7 0 4.553830 5.964577 2.557730 8 7 0 5.025060 7.099095 3.132197 9 7 0 1.998291 7.561953 8.462158 10 7 0 -0.378750 9.335282 15.472279 11 6 0 4.786456 6.161496 1.274578 12 6 0 5.513985 7.905886 2.180352 13 6 0 4.927283 7.278479 4.571124 14 6 0 3.512534 7.011997 5.047342 15 6 0 2.367876 8.057695 4.893754 16 6 0 1.028655 7.534296 4.526171 17 6 0 0.064370 8.364078 4.094588 18 6 0 0.251060 9.798035 4.225434 19 6 0 1.526113 10.216806 4.191262 20 6 0 2.571505 9.414760 4.353262 21 6 0 3.003907 7.644301 6.274344 22 6 0 2.250704 6.954815 7.341990 23 6 0 1.028272 5.510881 8.862619 24 6 0 1.304468 6.758730 9.341569 25 6 0 0.936955 7.296198 10.664418 26 6 0 0.277599 6.508960 11.615135 27 6 0 -0.063390 7.027682 12.850994 28 6 0 0.254513 8.354482 13.159042 29 6 0 0.914674 9.150492 12.218991 30 6 0 1.250245 8.621542 10.985040 31 6 0 -0.096146 8.896154 14.439345 32 1 0 4.518124 5.429196 0.526439 33 1 0 5.940253 8.874631 2.394740 34 1 0 0.833738 6.474773 4.621616 35 1 0 -0.598941 10.409179 4.522248 36 1 0 3.604962 8.449803 6.682331 37 1 0 0.501756 4.701918 9.346351 38 1 0 0.027071 5.477841 11.394660 39 1 0 -0.573928 6.409861 13.580578 40 1 0 1.161151 10.178605 12.458399 41 1 0 1.761577 9.231297 10.251244 42 1 0 5.264933 8.280871 4.814129 43 1 0 5.578923 6.551681 5.061880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188931 0.000000 3 F 5.975776 5.274117 0.000000 4 O 2.848290 4.934951 4.212880 0.000000 5 H 3.746236 5.169428 4.318497 0.981254 0.000000 6 N 7.584017 7.110822 4.065808 4.778391 4.051196 7 N 5.577149 6.136334 4.064283 2.729765 1.896166 8 N 5.632504 6.253907 3.001364 2.930158 2.472243 9 N 2.561808 5.675400 5.388519 4.202072 5.168834 10 N 9.350839 11.835232 12.336250 11.744923 12.724805 11 C 6.823366 6.659161 4.527091 3.986513 3.112274 12 C 6.898054 6.843275 3.026278 4.219771 3.710130 13 C 4.678727 6.160578 2.794535 2.414652 2.472545 14 C 3.361680 4.917036 2.980272 1.381378 1.916700 15 C 3.700980 3.699679 2.428766 2.479118 2.965131 16 C 3.586906 2.338231 3.595580 2.809305 3.211729 17 C 4.682456 1.343057 3.981106 4.133642 4.435843 18 C 5.598666 2.406892 3.562320 5.049377 5.382575 19 C 5.791002 3.566473 2.341562 4.841894 5.137471 20 C 5.116294 4.061163 1.353921 3.793586 4.081199 21 C 2.871403 4.864764 3.282903 2.403897 3.220726 22 C 1.744427 5.033401 4.708341 2.908934 3.877720 23 C 1.715391 6.047024 7.100970 4.514914 5.442331 24 C 2.542148 6.210679 6.707977 4.944421 5.920682 25 C 3.988080 7.246700 7.763800 6.397920 7.376868 26 C 4.704579 8.112894 9.097405 7.367590 8.332658 27 C 6.078090 9.206556 10.142468 8.697847 9.669547 28 C 6.766174 9.523940 10.035951 9.166657 10.146757 29 C 6.297918 8.806048 8.850806 8.416225 9.387141 30 C 4.983101 7.656265 7.637678 7.033652 8.003941 31 C 8.195723 10.787337 11.293682 10.592566 11.572602 32 H 7.334075 6.969519 5.499917 4.568236 3.614784 33 H 7.407521 7.281402 2.742348 4.912582 4.556160 34 H 3.009389 2.589662 4.468314 2.433573 2.840702 35 H 6.210961 2.684455 4.492918 6.016503 6.402118 36 H 3.738610 5.611103 3.097671 3.330225 4.064934 37 H 2.446842 6.652000 8.134354 5.284433 6.156053 38 H 4.430166 8.103999 9.430726 7.227429 8.159857 39 H 6.774269 9.959098 11.155000 9.491448 10.450346 40 H 7.122020 9.293535 8.993695 9.029760 9.983054 41 H 4.917159 7.246135 6.715922 6.581444 7.524585 42 H 5.281701 6.510834 2.273033 3.353915 3.509297 43 H 4.674101 6.983434 3.838987 2.603953 2.688008 6 7 8 9 10 6 N 0.000000 7 N 2.244866 0.000000 8 N 2.183233 1.356172 0.000000 9 N 8.204065 6.629077 6.146873 0.000000 10 N 15.711203 14.229462 13.655744 7.611624 0.000000 11 C 1.353841 1.318852 2.094462 7.835588 15.437843 12 C 1.320782 2.198407 1.340138 7.206905 14.609683 13 C 3.608186 2.433015 1.453358 4.878473 12.297139 14 C 4.478140 2.894746 2.441947 3.775758 11.367456 15 C 4.982746 3.823159 3.329058 3.621582 11.003698 16 C 5.611871 4.331932 4.254858 4.053758 11.182201 17 C 6.242181 5.317405 5.209110 4.843462 11.427662 18 C 6.544207 5.999206 5.592006 5.099285 11.273967 19 C 5.777046 5.469639 4.804620 5.050915 11.474621 20 C 4.847372 4.365468 3.587930 4.543621 11.504037 21 C 5.801157 4.363136 3.775633 2.409268 9.945039 22 C 7.091146 5.401306 5.043831 1.298886 8.870302 23 C 9.179774 7.237888 7.164809 2.303954 7.764880 24 C 9.310802 7.563697 7.246721 1.378377 6.859843 25 C 10.645393 8.976268 8.572387 2.459067 5.385580 26 C 11.815731 10.030907 9.738937 3.743106 4.826640 27 C 13.053634 11.331381 10.970526 4.878305 3.506510 28 C 13.242324 11.686898 11.174603 5.072434 2.591150 29 C 12.217835 10.804327 10.182010 4.220365 3.505849 30 C 10.889128 9.433594 8.845012 2.836766 4.826838 31 C 14.603474 13.091570 12.542240 6.472521 1.157433 32 H 2.151785 2.100964 3.136163 8.594989 16.205401 33 H 2.149660 3.227561 2.129307 7.353622 14.531485 34 H 5.884729 4.284741 4.491695 4.157872 11.286697 35 H 7.593204 7.082716 6.672203 5.511370 11.004768 36 H 6.063312 4.908057 4.055187 2.556845 9.691091 37 H 10.029911 8.006184 8.051239 3.346822 7.731128 38 H 11.848242 9.940814 9.791663 4.102292 5.627746 39 H 13.958063 12.165334 11.874022 5.843103 3.489229 40 H 12.543492 11.282356 10.554204 4.849497 3.487974 41 H 10.119855 8.812394 8.116492 2.458367 5.643671 42 H 3.936757 3.310925 2.069548 4.949333 12.106160 43 H 4.150136 2.768803 2.080890 5.040185 12.313355 11 12 13 14 15 11 C 0.000000 12 C 2.095858 0.000000 13 C 3.483489 2.540404 0.000000 14 C 4.071852 3.608945 1.516348 0.000000 15 C 4.748003 4.157355 2.694779 1.557984 0.000000 16 C 5.155434 5.075346 3.907271 2.591152 1.484108 17 C 5.924688 5.794183 5.005351 3.824356 2.457373 18 C 6.519339 5.954912 5.323038 4.367466 2.820700 19 C 5.965101 5.028642 4.510657 3.866464 2.421533 20 C 4.996802 3.956821 3.187610 2.672182 1.474864 21 C 5.511248 4.809334 2.595026 1.471069 1.575264 22 C 6.623661 6.180296 3.866075 2.619331 2.687737 23 C 8.492680 8.397046 6.061652 4.793876 4.902315 24 C 8.806661 8.385645 6.012660 4.835296 4.754072 25 C 10.211528 9.659209 7.283630 6.185945 5.993995 26 C 11.286170 10.880546 8.475247 7.338512 7.207274 27 C 12.581124 12.072322 9.670882 8.583965 8.383892 28 C 12.906904 12.181746 9.835898 8.844017 8.536356 29 C 11.987700 11.112020 8.837156 7.921779 7.547522 30 C 10.623074 9.808883 7.514170 6.554758 6.218584 31 C 14.304868 13.518030 11.190777 10.236324 9.894075 32 H 1.080730 3.140249 4.466177 4.894388 5.532270 33 H 3.153904 1.079876 2.882787 4.049633 4.435576 34 H 5.188909 5.469238 4.172002 2.765104 2.221099 35 H 7.588983 7.008482 6.351600 5.359179 3.803879 36 H 5.989663 4.920165 2.752767 2.179224 2.209782 37 H 9.254326 9.313399 7.001910 5.734346 5.879563 38 H 11.204248 10.995686 8.591567 7.402062 7.375418 39 H 13.425090 13.010225 10.591888 9.480393 9.318287 40 H 12.424084 11.390816 9.208887 8.395247 7.948478 41 H 9.957615 8.998699 6.789621 5.922139 5.517938 42 H 4.153205 2.671970 1.085287 2.176081 2.906731 43 H 3.888946 3.184540 1.092570 2.117089 3.550657 16 17 18 19 20 16 C 0.000000 17 C 1.343372 0.000000 18 C 2.412387 1.451966 0.000000 19 C 2.748725 2.361915 1.342497 0.000000 20 C 2.438530 2.730672 2.355357 1.327541 0.000000 21 C 2.640044 3.729651 4.051515 3.625036 2.648028 22 C 3.123786 4.160733 4.668555 4.592680 3.884166 23 C 4.785289 5.639500 6.362958 6.649448 6.160856 24 C 4.885247 5.625460 6.043334 6.207502 5.791640 25 C 6.143548 6.713005 6.941913 7.125925 6.854980 26 C 7.202000 7.748907 8.088659 8.391710 8.151103 27 C 8.411414 8.858720 9.064989 9.364186 9.211529 28 C 8.706231 9.066453 9.049487 9.246961 9.167028 29 C 7.861588 8.206545 8.047152 8.121288 8.042675 30 C 6.553488 6.996494 6.933599 6.984010 6.808481 31 C 10.069302 10.359675 10.259528 10.459400 10.445783 32 H 5.710140 6.417254 7.139829 6.730845 5.858210 33 H 5.519357 6.138091 6.047399 4.951117 3.933957 34 H 1.081522 2.106932 3.397138 3.829804 3.425693 35 H 3.303640 2.192102 1.088162 2.159262 3.327033 36 H 3.482031 4.386292 4.370668 3.694501 2.724654 37 H 5.615525 6.417456 7.228904 7.618283 7.171170 38 H 7.239359 7.850019 8.373294 8.751792 8.459005 39 H 9.263634 9.706204 9.983940 10.347090 10.201301 40 H 8.362426 8.628370 8.291853 8.275277 8.262313 41 H 6.016099 6.444920 6.238048 6.144107 5.956160 42 H 4.311188 5.250764 5.271364 4.256123 2.958489 43 H 4.685878 5.884788 6.294806 5.533207 4.212354 21 22 23 24 25 21 C 0.000000 22 C 1.477354 0.000000 23 C 3.892786 2.427261 0.000000 24 C 3.616656 2.220840 1.364846 0.000000 25 C 4.864794 3.589012 2.538144 1.474404 0.000000 26 C 6.102934 4.727758 3.022584 2.507179 1.399413 27 C 7.282915 5.975739 4.404491 3.776166 2.419484 28 C 7.447321 6.307293 5.209992 4.268715 2.794430 29 C 6.478605 5.512813 4.952262 3.761917 2.419834 30 C 5.120643 4.129251 3.772288 2.484755 1.399102 31 C 8.822964 7.723273 6.619990 5.702422 4.228147 32 H 6.343340 7.343054 9.037568 9.476380 10.912795 33 H 5.018682 6.463262 8.790668 8.615451 9.793469 34 H 2.967985 3.104620 4.353509 4.751860 6.099250 35 H 4.867741 5.291886 6.743884 6.338343 7.055202 36 H 1.084691 2.122300 4.475517 3.901737 4.930121 37 H 4.935140 3.485947 1.079646 2.207905 2.942276 38 H 6.306563 4.852847 2.722999 2.736348 2.160455 39 H 8.228353 6.869898 5.063037 4.649653 3.401815 40 H 6.932603 6.144721 5.893636 4.629332 3.402485 41 H 4.458438 3.726308 4.038256 2.673956 2.143670 42 H 2.765807 4.151395 6.481698 6.204829 7.343491 43 H 3.048704 4.054437 6.019743 6.052237 7.313727 26 27 28 29 30 26 C 0.000000 27 C 1.383001 0.000000 28 C 2.406269 1.398697 0.000000 29 C 2.783558 2.421231 1.397548 0.000000 30 C 2.409578 2.783489 2.406052 1.383846 0.000000 31 C 3.716792 2.452575 1.433718 2.452838 3.717580 32 H 11.920869 13.245379 13.649847 12.788615 11.412820 33 H 11.075999 12.197877 12.184761 11.038499 9.790480 34 H 7.015680 8.296578 8.761076 8.055192 6.728690 35 H 8.141810 9.004962 8.918765 7.944506 6.955776 36 H 6.258657 7.316532 7.292626 6.195420 4.907902 37 H 2.909128 4.243946 5.285732 5.311531 4.313814 38 H 1.083781 2.128638 3.382283 3.867263 3.398059 39 H 2.144268 1.083811 2.155356 3.403074 3.867293 40 H 3.867565 3.403226 2.154140 1.084013 2.145500 41 H 3.387257 3.865892 3.390477 2.143782 1.082459 42 H 8.617822 9.723821 9.733822 8.632090 7.369798 43 H 8.429176 9.629775 9.857153 8.929349 7.622704 31 32 33 34 35 31 C 0.000000 32 H 15.062544 0.000000 33 H 13.472605 4.169415 0.000000 34 H 10.154584 5.606996 6.065871 0.000000 35 H 10.044444 8.182364 7.045721 4.188317 0.000000 36 H 8.606318 6.917581 4.900765 3.978312 5.116435 37 H 6.624778 9.718590 9.762873 5.057306 7.553564 38 H 4.579318 11.759683 11.291699 6.893381 8.481747 39 H 2.673464 14.046396 13.176974 9.069109 9.901945 40 H 2.673878 13.273953 11.216836 8.674142 8.132255 41 H 4.593870 10.799368 8.905796 6.336562 6.307206 42 H 11.034696 5.203274 2.581096 4.789001 6.244990 43 H 11.208917 4.791189 3.555319 4.766185 7.303252 36 37 38 39 40 36 H 0.000000 37 H 5.547390 0.000000 38 H 6.621172 2.241194 0.000000 39 H 8.319273 4.690719 2.451143 0.000000 40 H 6.505685 6.333541 4.951249 4.298048 0.000000 41 H 4.092181 4.787614 4.290028 4.949702 2.475770 42 H 2.504838 7.485839 8.865413 10.697831 8.881288 43 H 3.182019 6.896082 8.490011 10.509325 9.347716 41 42 43 41 H 0.000000 42 H 6.537509 0.000000 43 H 6.977246 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3174929 0.0636578 0.0615152 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2857.4214110280 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.016559 -0.007789 0.006143 Rot= 1.000000 0.000177 -0.000100 -0.000757 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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1689 197. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2372 1527. Error on total polarization charges = 0.01004 SCF Done: E(RCAM-B3LYP) = -1754.11873842 A.U. after 12 cycles NFock= 12 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 0.000466541 -0.000454427 -0.000036595 2 9 -0.000738887 -0.000433082 -0.000003938 3 9 -0.000278658 -0.001115019 0.000376699 4 8 0.000001973 0.000232583 0.001034670 5 1 0.000039874 0.000060870 -0.000286542 6 7 0.000532425 0.000382621 -0.001683701 7 7 -0.000540419 0.000166083 0.000707471 8 7 0.000269569 -0.000840340 -0.001366111 9 7 -0.000016531 0.000078082 0.000626812 10 7 -0.000055673 0.000001558 0.000195559 11 6 0.000871907 0.001450482 0.001244958 12 6 -0.001099467 -0.000859435 0.000426448 13 6 -0.000699030 -0.000024035 -0.000133062 14 6 0.000243538 -0.001265834 0.000396082 15 6 -0.000448701 0.002373105 -0.001159102 16 6 0.000175344 -0.000585319 0.000057098 17 6 0.000895388 0.001328459 0.000422103 18 6 -0.000783424 -0.002090874 -0.000353341 19 6 0.000230222 0.003409640 -0.000140145 20 6 0.001027832 -0.002421897 0.000525826 21 6 0.000212634 -0.000877367 0.000412849 22 6 -0.000738225 -0.000276668 -0.000104867 23 6 -0.000091723 0.000320773 -0.000323833 24 6 0.000313211 0.000351810 -0.000133388 25 6 0.000114294 0.000326876 0.000010946 26 6 0.000045183 -0.000053514 -0.000241572 27 6 -0.000055699 0.000221199 0.000336964 28 6 -0.000050836 -0.000246280 -0.000005938 29 6 -0.000085521 0.000270985 0.000378889 30 6 -0.000036759 -0.000597317 -0.000290432 31 6 0.000080147 0.000081751 -0.000258501 32 1 0.000039091 0.000143994 0.000105547 33 1 0.000083514 -0.000028474 -0.000110350 34 1 -0.000004500 0.000103793 -0.000093057 35 1 0.000019597 0.000058191 -0.000115852 36 1 0.000041979 0.000089589 -0.000210277 37 1 0.000045118 -0.000020338 -0.000213793 38 1 -0.000002196 0.000073182 0.000032059 39 1 0.000027401 0.000039799 -0.000031219 40 1 -0.000016380 -0.000094700 -0.000021116 41 1 0.000017363 0.000039728 -0.000014998 42 1 -0.000187612 0.000504701 -0.000187388 43 1 0.000136097 0.000175065 0.000228136 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409640 RMS 0.000670825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002084015 RMS 0.000473630 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= -2.65D-04 DEPred=-3.30D-04 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 8.35D-02 DXNew= 5.0454D-01 2.5057D-01 Trust test= 8.04D-01 RLast= 8.35D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00543 0.00986 0.01063 0.01105 0.01216 Eigenvalues --- 0.01434 0.01582 0.01632 0.01633 0.01641 Eigenvalues --- 0.01719 0.01790 0.01803 0.01902 0.01937 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 0.02497 Eigenvalues --- 0.02517 0.02524 0.02547 0.02576 0.02595 Eigenvalues --- 0.02741 0.02842 0.04532 0.04563 0.05085 Eigenvalues --- 0.05635 0.09117 0.09209 0.11221 0.12632 Eigenvalues --- 0.14685 0.15742 0.15909 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16054 0.17653 0.19670 0.20475 0.21555 Eigenvalues --- 0.22030 0.22126 0.22740 0.22960 0.23304 Eigenvalues --- 0.23455 0.23830 0.23964 0.24210 0.24461 Eigenvalues --- 0.24586 0.24909 0.24969 0.24997 0.24999 Eigenvalues --- 0.25000 0.25000 0.30306 0.30382 0.30673 Eigenvalues --- 0.30835 0.32436 0.33269 0.34136 0.34693 Eigenvalues --- 0.34892 0.34997 0.35229 0.35313 0.35396 Eigenvalues --- 0.35458 0.35472 0.35577 0.35724 0.35808 Eigenvalues --- 0.35941 0.35974 0.35996 0.36419 0.37861 Eigenvalues --- 0.40355 0.42112 0.42737 0.45964 0.46120 Eigenvalues --- 0.47027 0.47098 0.48023 0.48516 0.48875 Eigenvalues --- 0.49904 0.50231 0.51710 0.51973 0.53610 Eigenvalues --- 0.55143 0.55251 0.56697 0.58670 0.60370 Eigenvalues --- 0.62206 0.64810 1.29281 RFO step: Lambda=-2.20216628D-04 EMin= 5.43377805D-03 Quartic linear search produced a step of -0.15847. Iteration 1 RMS(Cart)= 0.02347998 RMS(Int)= 0.00010858 Iteration 2 RMS(Cart)= 0.00026428 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29649 -0.00011 0.00002 -0.00031 -0.00030 3.29619 R2 3.24162 -0.00009 0.00034 -0.00131 -0.00097 3.24065 R3 2.53801 0.00082 -0.00072 0.00345 0.00273 2.54074 R4 2.55854 -0.00065 0.00060 -0.00291 -0.00230 2.55624 R5 1.85430 0.00026 0.00085 -0.00221 -0.00137 1.85293 R6 2.61043 -0.00039 -0.00000 -0.00066 -0.00066 2.60976 R7 2.55839 -0.00030 -0.00054 0.00126 0.00072 2.55911 R8 2.49592 -0.00020 -0.00101 0.00289 0.00189 2.49781 R9 2.56279 -0.00135 -0.00016 -0.00163 -0.00180 2.56100 R10 2.49227 0.00030 0.00021 -0.00026 -0.00004 2.49222 R11 2.53249 -0.00006 0.00077 -0.00253 -0.00176 2.53073 R12 2.74645 0.00063 -0.00028 0.00228 0.00199 2.74844 R13 2.45454 0.00030 -0.00026 0.00120 0.00094 2.45548 R14 2.60475 -0.00058 -0.00054 0.00070 0.00016 2.60492 R15 2.18723 0.00019 -0.00179 0.00570 0.00391 2.19115 R16 2.04228 -0.00018 0.00001 -0.00046 -0.00045 2.04183 R17 2.04067 -0.00001 0.00009 -0.00031 -0.00022 2.04045 R18 2.86548 -0.00013 0.00005 -0.00050 -0.00045 2.86503 R19 2.05090 0.00037 0.00029 -0.00002 0.00027 2.05116 R20 2.06466 0.00007 0.00043 -0.00118 -0.00075 2.06391 R21 2.94416 -0.00056 -0.00099 0.00257 0.00157 2.94574 R22 2.77992 -0.00011 0.00057 -0.00243 -0.00184 2.77807 R23 2.80456 -0.00045 0.00054 -0.00316 -0.00262 2.80194 R24 2.78709 -0.00181 0.00031 -0.00550 -0.00519 2.78190 R25 2.97682 0.00077 -0.00028 0.00265 0.00236 2.97917 R26 2.53861 -0.00000 0.00006 -0.00024 -0.00018 2.53842 R27 2.04378 -0.00011 0.00004 -0.00037 -0.00034 2.04345 R28 2.74382 -0.00047 0.00040 -0.00202 -0.00162 2.74220 R29 2.53695 0.00141 -0.00061 0.00415 0.00354 2.54050 R30 2.05633 -0.00001 0.00008 -0.00028 -0.00020 2.05613 R31 2.50869 0.00172 -0.00066 0.00449 0.00383 2.51252 R32 2.79179 -0.00008 -0.00003 -0.00011 -0.00013 2.79166 R33 2.04977 0.00001 0.00022 -0.00065 -0.00044 2.04933 R34 2.57919 0.00025 0.00007 0.00016 0.00023 2.57941 R35 2.04024 -0.00010 0.00010 -0.00054 -0.00044 2.03979 R36 2.78622 0.00011 -0.00004 0.00038 0.00034 2.78656 R37 2.64451 0.00003 -0.00027 0.00088 0.00062 2.64512 R38 2.64392 -0.00035 -0.00034 0.00042 0.00008 2.64400 R39 2.61349 0.00031 0.00019 -0.00004 0.00015 2.61364 R40 2.04805 -0.00008 0.00027 -0.00102 -0.00075 2.04730 R41 2.64316 -0.00020 -0.00027 0.00047 0.00020 2.64336 R42 2.04811 -0.00006 0.00015 -0.00061 -0.00046 2.04765 R43 2.64098 -0.00007 -0.00017 0.00039 0.00022 2.64120 R44 2.70933 -0.00003 0.00023 -0.00080 -0.00056 2.70877 R45 2.61509 0.00036 0.00021 -0.00004 0.00017 2.61526 R46 2.04849 -0.00010 0.00012 -0.00062 -0.00050 2.04799 R47 2.04555 0.00004 0.00017 -0.00043 -0.00026 2.04529 A1 1.55509 -0.00046 -0.00079 0.00094 0.00013 1.55522 A2 1.87139 -0.00021 0.00010 -0.00142 -0.00132 1.87006 A3 1.80079 -0.00161 -0.00094 -0.00254 -0.00348 1.79731 A4 1.79870 -0.00088 -0.00087 -0.00058 -0.00145 1.79724 A5 1.90661 0.00021 -0.00030 0.00133 0.00103 1.90763 A6 2.09355 0.00068 -0.00018 0.00298 0.00280 2.09634 A7 2.28292 -0.00090 0.00047 -0.00435 -0.00388 2.27904 A8 1.95590 -0.00024 0.00005 -0.00099 -0.00095 1.95495 A9 1.99418 0.00142 0.00132 0.00120 0.00251 1.99670 A10 2.16131 -0.00073 -0.00089 0.00001 -0.00089 2.16042 A11 2.12769 -0.00068 -0.00042 -0.00120 -0.00162 2.12607 A12 1.92447 0.00086 0.00079 0.00061 0.00138 1.92585 A13 2.21382 -0.00055 -0.00081 0.00038 -0.00044 2.21337 A14 2.14489 -0.00031 0.00002 -0.00094 -0.00093 2.14396 A15 1.93052 0.00117 0.00084 0.00197 0.00280 1.93332 A16 1.89099 -0.00072 -0.00080 -0.00424 -0.00503 1.88596 A17 1.89915 0.00005 -0.00009 0.00532 0.00522 1.90437 A18 1.96304 -0.00052 -0.00080 -0.00276 -0.00356 1.95948 A19 1.87391 -0.00015 0.00032 0.00179 0.00210 1.87601 A20 1.90527 0.00019 0.00056 -0.00176 -0.00119 1.90408 A21 1.96863 0.00103 -0.00026 0.00605 0.00578 1.97441 A22 2.00493 0.00064 0.00174 -0.00061 0.00113 2.00606 A23 2.00411 -0.00037 -0.00070 0.00031 -0.00040 2.00371 A24 2.13716 -0.00173 -0.00100 -0.00830 -0.00930 2.12786 A25 2.10482 -0.00046 0.00035 -0.00137 -0.00102 2.10380 A26 2.03833 0.00051 0.00033 0.00255 0.00287 2.04120 A27 2.15588 -0.00103 -0.00135 -0.00595 -0.00728 2.14859 A28 1.93727 0.00048 0.00025 0.00140 0.00164 1.93891 A29 2.08158 -0.00005 0.00062 -0.00085 -0.00024 2.08134 A30 2.10238 -0.00018 -0.00027 0.00298 0.00271 2.10509 A31 2.10536 -0.00045 -0.00021 -0.00179 -0.00200 2.10336 A32 2.07861 0.00027 0.00028 0.00060 0.00088 2.07949 A33 2.09914 0.00018 -0.00008 0.00120 0.00113 2.10027 A34 2.11197 -0.00045 0.00007 -0.00174 -0.00167 2.11030 A35 2.07410 -0.00000 0.00000 -0.00005 -0.00004 2.07405 A36 2.08149 0.00047 -0.00019 0.00228 0.00209 2.08357 A37 2.01295 0.00061 -0.00024 0.00404 0.00380 2.01675 A38 2.07009 -0.00024 -0.00010 -0.00104 -0.00114 2.06895 A39 2.18174 -0.00036 -0.00018 -0.00135 -0.00153 2.18021 A40 2.16077 -0.00208 0.00101 -0.00928 -0.00827 2.15250 A41 2.06393 -0.00186 -0.00064 -0.00456 -0.00519 2.05874 A42 2.12357 0.00072 0.00102 -0.00115 -0.00012 2.12345 A43 2.08507 0.00113 -0.00074 0.00589 0.00516 2.09023 A44 2.18762 0.00069 0.00002 -0.00000 0.00001 2.18764 A45 2.02788 -0.00073 0.00068 -0.00200 -0.00132 2.02656 A46 2.15315 0.00097 0.00100 -0.00211 -0.00110 2.15204 A47 1.93746 -0.00096 -0.00050 -0.00129 -0.00180 1.93566 A48 1.93614 0.00012 -0.00058 0.00282 0.00224 1.93838 A49 1.98715 0.00044 0.00057 -0.00028 0.00028 1.98744 A50 2.19666 -0.00026 0.00001 -0.00098 -0.00096 2.19570 A51 2.09921 -0.00019 -0.00060 0.00117 0.00057 2.09978 A52 1.93254 0.00039 0.00063 -0.00064 -0.00002 1.93252 A53 2.10278 -0.00039 -0.00001 -0.00166 -0.00167 2.10110 A54 2.24787 -0.00000 -0.00062 0.00229 0.00166 2.24953 A55 1.99408 -0.00014 -0.00048 0.00091 0.00043 1.99450 A56 2.07770 -0.00007 -0.00029 0.00075 0.00046 2.07815 A57 2.21141 0.00020 0.00077 -0.00166 -0.00089 2.21052 A58 2.11989 0.00015 0.00061 -0.00140 -0.00079 2.11910 A59 2.08875 -0.00004 -0.00026 0.00068 0.00042 2.08918 A60 2.07454 -0.00011 -0.00035 0.00072 0.00036 2.07491 A61 2.10861 0.00006 0.00023 -0.00048 -0.00026 2.10836 A62 2.10125 -0.00001 -0.00040 0.00127 0.00087 2.10212 A63 2.07332 -0.00005 0.00018 -0.00079 -0.00061 2.07271 A64 2.09043 -0.00001 0.00038 -0.00120 -0.00082 2.08960 A65 2.09888 0.00001 0.00039 -0.00116 -0.00077 2.09812 A66 2.09388 -0.00001 -0.00077 0.00236 0.00159 2.09546 A67 2.09384 -0.00003 -0.00084 0.00253 0.00169 2.09553 A68 2.09379 0.00007 0.00033 -0.00079 -0.00047 2.09332 A69 2.09556 -0.00004 0.00051 -0.00174 -0.00123 2.09433 A70 2.09050 -0.00002 0.00065 -0.00209 -0.00145 2.08905 A71 2.09330 0.00001 -0.00081 0.00258 0.00177 2.09507 A72 2.09939 0.00001 0.00017 -0.00049 -0.00032 2.09906 A73 2.10845 0.00010 -0.00006 0.00053 0.00047 2.10892 A74 2.07606 -0.00003 -0.00062 0.00187 0.00125 2.07731 A75 2.09868 -0.00007 0.00068 -0.00240 -0.00172 2.09696 A76 3.14330 -0.00016 -0.00041 -0.00678 -0.00719 3.13611 A77 3.14121 0.00004 0.00014 0.00161 0.00174 3.14295 D1 0.00559 0.00025 0.00120 0.00778 0.00898 0.01457 D2 3.12772 0.00013 0.00073 0.00255 0.00328 3.13100 D3 -0.00583 -0.00022 -0.00101 -0.00733 -0.00834 -0.01417 D4 3.13822 -0.00008 -0.00061 -0.00241 -0.00303 3.13519 D5 -0.80091 0.00022 0.00033 0.00030 0.00064 -0.80027 D6 1.76051 -0.00049 0.00067 -0.00688 -0.00622 1.75430 D7 2.97957 0.00012 0.00099 -0.00586 -0.00487 2.97470 D8 -0.00875 0.00003 -0.00001 0.00126 0.00125 -0.00750 D9 3.13560 -0.00008 -0.00037 -0.00198 -0.00235 3.13325 D10 0.00576 0.00012 0.00067 0.00233 0.00300 0.00876 D11 -3.12959 -0.00009 0.00155 -0.00756 -0.00601 -3.13560 D12 -0.00387 0.00023 0.00101 0.00541 0.00642 0.00255 D13 3.12354 0.00013 0.00072 0.00242 0.00313 3.12667 D14 0.00793 -0.00015 -0.00062 -0.00415 -0.00476 0.00317 D15 -3.13637 -0.00005 -0.00027 -0.00097 -0.00124 -3.13761 D16 -0.00132 -0.00022 -0.00110 -0.00505 -0.00616 -0.00748 D17 3.13432 -0.00003 -0.00195 0.00438 0.00243 3.13675 D18 -3.12668 -0.00014 -0.00076 -0.00172 -0.00249 -3.12917 D19 0.00896 0.00006 -0.00161 0.00771 0.00609 0.01506 D20 -0.88447 -0.00025 -0.00292 0.00606 0.00314 -0.88134 D21 -3.04362 0.00013 -0.00192 0.01108 0.00916 -3.03446 D22 1.17000 0.00028 -0.00209 0.01260 0.01053 1.18052 D23 2.23943 -0.00035 -0.00329 0.00241 -0.00089 2.23854 D24 0.08028 0.00003 -0.00229 0.00743 0.00513 0.08542 D25 -1.98929 0.00018 -0.00246 0.00895 0.00650 -1.98278 D26 -0.00370 -0.00020 -0.00105 -0.00593 -0.00697 -0.01067 D27 -3.12703 -0.00009 -0.00061 -0.00100 -0.00160 -3.12863 D28 -0.00097 0.00003 0.00024 0.00008 0.00032 -0.00065 D29 3.14153 0.00006 0.00039 0.00204 0.00243 -3.13923 D30 1.13706 0.00048 0.00103 0.01789 0.01892 1.15598 D31 -1.37429 0.00026 -0.00040 0.02224 0.02184 -1.35245 D32 -2.68445 0.00067 -0.00013 0.02536 0.02524 -2.65921 D33 -3.02906 0.00003 0.00005 0.01194 0.01199 -3.01707 D34 0.74277 -0.00020 -0.00138 0.01630 0.01492 0.75768 D35 -0.56739 0.00021 -0.00111 0.01942 0.01832 -0.54907 D36 -0.93281 -0.00015 0.00047 0.00929 0.00975 -0.92306 D37 2.83902 -0.00037 -0.00096 0.01364 0.01268 2.85169 D38 1.52886 0.00004 -0.00069 0.01676 0.01608 1.54494 D39 -0.04100 -0.00018 -0.00225 0.00394 0.00168 -0.03931 D40 -2.56615 -0.00030 -0.00098 0.00691 0.00592 -2.56022 D41 2.45851 0.00015 -0.00147 0.00159 0.00013 2.45864 D42 -0.06664 0.00003 -0.00020 0.00456 0.00437 -0.06227 D43 0.10520 -0.00024 -0.00130 -0.00165 -0.00296 0.10224 D44 2.66750 -0.00008 -0.00122 0.00081 -0.00042 2.66708 D45 -2.34364 -0.00093 -0.00030 -0.01132 -0.01161 -2.35525 D46 0.21865 -0.00077 -0.00021 -0.00886 -0.00907 0.20958 D47 -2.89032 0.00032 0.00113 0.00573 0.00687 -2.88345 D48 0.26416 0.00027 0.00121 0.00509 0.00630 0.27046 D49 -0.29119 -0.00010 -0.00055 0.00050 -0.00005 -0.29124 D50 2.86328 -0.00015 -0.00048 -0.00013 -0.00061 2.86267 D51 2.27226 0.00024 0.00030 0.00722 0.00752 2.27979 D52 -0.85645 0.00019 0.00038 0.00658 0.00696 -0.84949 D53 0.09108 0.00028 0.00109 -0.00343 -0.00232 0.08876 D54 3.07931 0.00028 -0.00119 -0.00225 -0.00342 3.07589 D55 -2.46479 0.00013 0.00224 -0.00115 0.00110 -2.46370 D56 0.52344 0.00012 -0.00004 0.00004 -0.00000 0.52344 D57 1.26280 -0.00028 0.00104 -0.00650 -0.00547 1.25733 D58 -2.03216 -0.00028 -0.00125 -0.00531 -0.00657 -2.03873 D59 -0.19663 0.00024 0.00074 0.00193 0.00267 -0.19396 D60 -2.55854 0.00014 0.00118 0.00140 0.00258 -2.55596 D61 2.31161 0.00084 0.00188 0.00860 0.01049 2.32209 D62 -0.05030 0.00073 0.00232 0.00807 0.01039 -0.03991 D63 3.13230 0.00009 0.00111 0.00003 0.00114 3.13344 D64 -0.20053 0.00021 0.00044 0.00300 0.00345 -0.19708 D65 -0.02232 0.00015 0.00104 0.00067 0.00170 -0.02062 D66 2.92803 0.00027 0.00037 0.00364 0.00401 2.93204 D67 -2.82354 -0.00008 -0.00058 -0.00210 -0.00268 -2.82622 D68 0.51261 -0.00006 0.00204 -0.01056 -0.00852 0.50409 D69 0.50512 -0.00015 0.00007 -0.00482 -0.00476 0.50037 D70 -2.44191 -0.00013 0.00269 -0.01328 -0.01060 -2.45251 D71 -0.27672 0.00007 -0.00065 0.00478 0.00413 -0.27259 D72 2.65615 0.00007 -0.00345 0.01396 0.01050 2.66665 D73 2.73373 -0.00017 -0.00190 -0.00106 -0.00295 2.73078 D74 -0.24909 0.00006 0.00064 -0.00201 -0.00137 -0.25046 D75 -0.13641 -0.00003 -0.00013 0.01087 0.01074 -0.12567 D76 2.98457 -0.00015 -0.00061 0.00531 0.00470 2.98927 D77 1.19660 0.00037 -0.00014 0.01085 0.01071 1.20731 D78 -1.96560 0.00025 -0.00063 0.00529 0.00466 -1.96093 D79 -2.72417 0.00008 -0.00055 0.00982 0.00927 -2.71490 D80 0.39681 -0.00005 -0.00104 0.00426 0.00322 0.40004 D81 0.00516 0.00016 0.00067 0.00578 0.00645 0.01161 D82 -3.13741 0.00013 0.00051 0.00364 0.00415 -3.13327 D83 -3.13915 0.00001 0.00023 0.00033 0.00056 -3.13859 D84 0.00146 -0.00003 0.00007 -0.00181 -0.00174 -0.00028 D85 -3.09865 -0.00005 0.00041 -0.00507 -0.00466 -3.10331 D86 0.04303 -0.00005 0.00042 -0.00512 -0.00470 0.03834 D87 0.04397 -0.00001 0.00058 -0.00284 -0.00226 0.04171 D88 -3.09753 -0.00001 0.00059 -0.00289 -0.00230 -3.09983 D89 -3.13919 -0.00000 -0.00007 0.00007 0.00000 -3.13919 D90 0.00502 -0.00000 0.00005 -0.00031 -0.00026 0.00476 D91 0.00231 -0.00000 -0.00008 0.00013 0.00004 0.00235 D92 -3.13666 -0.00000 0.00003 -0.00025 -0.00022 -3.13688 D93 3.14007 -0.00000 -0.00000 -0.00006 -0.00006 3.14001 D94 -0.00167 0.00000 0.00014 -0.00035 -0.00021 -0.00188 D95 -0.00143 -0.00000 0.00001 -0.00011 -0.00010 -0.00153 D96 3.14001 0.00000 0.00015 -0.00040 -0.00025 3.13976 D97 -0.00152 0.00001 0.00007 0.00000 0.00007 -0.00145 D98 -3.14156 0.00000 0.00008 -0.00017 -0.00009 3.14154 D99 3.13749 0.00001 -0.00005 0.00038 0.00033 3.13782 D100 -0.00254 0.00000 -0.00004 0.00021 0.00017 -0.00238 D101 -0.00016 -0.00000 0.00002 -0.00015 -0.00013 -0.00030 D102 -3.14078 -0.00001 0.00003 -0.00034 -0.00031 -3.14109 D103 3.13987 0.00000 0.00001 0.00002 0.00003 3.13990 D104 -0.00074 -0.00000 0.00002 -0.00017 -0.00015 -0.00089 D105 0.00103 -0.00000 -0.00009 0.00016 0.00008 0.00111 D106 -3.14118 0.00000 -0.00009 0.00032 0.00024 -3.14095 D107 -3.14154 0.00000 -0.00010 0.00036 0.00026 -3.14128 D108 -0.00057 0.00001 -0.00010 0.00052 0.00042 -0.00015 D109 -0.00022 0.00001 0.00007 -0.00003 0.00004 -0.00018 D110 3.14153 0.00000 -0.00007 0.00026 0.00019 -3.14146 D111 -3.14119 0.00000 0.00007 -0.00020 -0.00012 -3.14131 D112 0.00056 -0.00000 -0.00007 0.00010 0.00003 0.00059 Item Value Threshold Converged? Maximum Force 0.002084 0.000002 NO RMS Force 0.000474 0.000001 NO Maximum Displacement 0.125518 0.000006 NO RMS Displacement 0.023483 0.000004 NO Predicted change in Energy=-1.207565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669221 5.302617 7.294958 2 9 0 -1.141902 7.892421 3.761381 3 9 0 3.814829 9.684240 3.859771 4 8 0 3.129436 5.676138 4.882991 5 1 0 3.390365 5.413969 3.974903 6 7 0 5.362038 7.398953 0.987731 7 7 0 4.535004 5.989918 2.530323 8 7 0 5.013404 7.109994 3.124617 9 7 0 2.006054 7.555386 8.468367 10 7 0 -0.399041 9.347473 15.467496 11 6 0 4.764794 6.212371 1.250862 12 6 0 5.495551 7.936658 2.187797 13 6 0 4.926853 7.263821 4.568281 14 6 0 3.517097 6.990491 5.054557 15 6 0 2.373837 8.038634 4.898800 16 6 0 1.031952 7.520915 4.538551 17 6 0 0.074689 8.354530 4.099091 18 6 0 0.273007 9.787758 4.209731 19 6 0 1.551824 10.200770 4.172528 20 6 0 2.588034 9.385798 4.345272 21 6 0 3.012994 7.627228 6.279963 22 6 0 2.259505 6.943023 7.350702 23 6 0 1.034102 5.505866 8.874867 24 6 0 1.310209 6.755551 9.349404 25 6 0 0.937753 7.298290 10.668917 26 6 0 0.271131 6.514977 11.618288 27 6 0 -0.074702 7.037943 12.851096 28 6 0 0.245863 8.364885 13.156257 29 6 0 0.913214 9.157509 12.218249 30 6 0 1.253322 8.623609 10.987574 31 6 0 -0.109842 8.911369 14.432784 32 1 0 4.491293 5.495617 0.489992 33 1 0 5.927346 8.898316 2.421559 34 1 0 0.829206 6.464087 4.644926 35 1 0 -0.574395 10.409684 4.490773 36 1 0 3.616895 8.433159 6.682250 37 1 0 0.506238 4.698423 9.359145 38 1 0 0.018374 5.484395 11.399811 39 1 0 -0.590688 6.423029 13.578940 40 1 0 1.161901 10.185348 12.455350 41 1 0 1.770283 9.230776 10.255785 42 1 0 5.262219 8.264807 4.820687 43 1 0 5.585734 6.535251 5.045675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.205350 0.000000 3 F 5.966806 5.271573 0.000000 4 O 2.844174 4.941077 4.193045 0.000000 5 H 3.741323 5.170084 4.292859 0.980531 0.000000 6 N 7.603462 7.087869 3.983090 4.808914 4.092780 7 N 5.602396 6.112470 3.991754 2.758464 1.930991 8 N 5.642864 6.237424 2.933219 2.949095 2.496746 9 N 2.562287 5.672648 5.389142 4.201009 5.166547 10 N 9.350345 11.819566 12.353517 11.745662 12.724454 11 C 6.851373 6.634330 4.445528 4.019241 3.153870 12 C 6.903772 6.821577 2.945229 4.239402 3.740256 13 C 4.679023 6.154349 2.756268 2.418778 2.476862 14 C 3.359012 4.918542 2.961831 1.381028 1.914976 15 C 3.704571 3.698043 2.421582 2.480436 2.962394 16 C 3.595099 2.338301 3.589585 2.814477 3.212325 17 C 4.697900 1.344503 3.976688 4.137602 4.433512 18 C 5.620011 2.407340 3.560575 5.051522 5.376160 19 C 5.809927 3.571229 2.342181 4.844162 5.131544 20 C 5.120277 4.059991 1.352703 3.787325 4.068947 21 C 2.870498 4.865876 3.275907 2.402465 3.217798 22 C 1.744269 5.035290 4.703180 2.907124 3.874644 23 C 1.714876 6.048006 7.095240 4.511595 5.437837 24 C 2.541782 6.207360 6.707191 4.942020 5.917107 25 C 3.987651 7.238232 7.767548 6.396232 7.373995 26 C 4.702729 8.100926 9.099265 7.364631 8.328456 27 C 6.076455 9.191951 10.147673 8.695499 9.665960 28 C 6.764485 9.508564 10.045042 9.164675 10.143621 29 C 6.298455 8.794462 8.863462 8.416507 9.386326 30 C 4.983711 7.647849 7.647995 7.033727 8.002893 31 C 8.193701 10.769506 11.304379 10.590476 11.569379 32 H 7.369457 6.941149 5.418264 4.602791 3.655586 33 H 7.403424 7.265068 2.673735 4.926396 4.581465 34 H 3.012857 2.589606 4.460919 2.443071 2.848019 35 H 6.243349 2.681546 4.493297 6.023176 6.398641 36 H 3.737531 5.609814 3.093666 3.328079 4.061594 37 H 2.445087 6.652289 8.127008 5.279493 6.149818 38 H 4.428110 8.092617 9.428891 7.223878 8.155032 39 H 6.771333 9.942204 11.158240 9.487713 10.445311 40 H 7.122365 9.281708 9.009612 9.030215 9.982489 41 H 4.920076 7.242189 6.730141 6.584046 7.526099 42 H 5.273161 6.501813 2.243454 3.354677 3.513754 43 H 4.681638 6.982292 3.802448 2.607286 2.687651 6 7 8 9 10 6 N 0.000000 7 N 2.246988 0.000000 8 N 2.184336 1.355221 0.000000 9 N 8.200428 6.641284 6.148024 0.000000 10 N 15.705106 14.247400 13.661901 7.614713 0.000000 11 C 1.354221 1.318829 2.092484 7.842622 15.446900 12 C 1.321783 2.197674 1.339205 7.194965 14.597501 13 C 3.609430 2.435087 1.454414 4.881266 12.308519 14 C 4.484387 2.899834 2.444971 3.775773 11.371930 15 C 4.963366 3.804939 3.313218 3.620857 11.004510 16 C 5.601147 4.318368 4.245000 4.048891 11.172551 17 C 6.208844 5.286476 5.185496 4.843487 11.421514 18 C 6.479654 5.950514 5.551509 5.111058 11.286398 19 C 5.701828 5.415484 4.757472 5.065433 11.493924 20 C 4.787038 4.314711 3.542838 4.548519 11.516420 21 C 5.794639 4.365444 3.771655 2.410021 9.950477 22 C 7.093728 5.415012 5.046943 1.299385 8.873082 23 C 9.193570 7.262497 7.174500 2.304444 7.763672 24 C 9.313907 7.581910 7.251707 1.378463 6.860805 25 C 10.644708 8.993818 8.576879 2.459631 5.386328 26 C 11.819793 10.052234 9.746059 3.743583 4.825822 27 C 13.054804 11.351920 10.977177 4.879099 3.504950 28 C 13.235607 11.702464 11.177567 5.072462 2.592915 29 C 12.206928 10.816973 10.183222 4.221695 3.509374 30 C 10.880174 9.446209 8.846205 2.837976 4.829491 31 C 14.594462 13.106413 12.544611 6.472247 1.159504 32 H 2.151425 2.099808 3.133698 8.606598 16.219673 33 H 2.150238 3.226333 2.127833 7.331022 14.505908 34 H 5.898781 4.292938 4.498449 4.146638 11.267233 35 H 7.521771 7.034462 6.631578 5.534166 11.029392 36 H 6.045052 4.904166 4.044472 2.560373 9.702796 37 H 10.047499 8.033164 8.062231 3.347413 7.729498 38 H 11.858824 9.966109 9.801619 4.102833 5.625270 39 H 13.961587 12.187380 11.881525 5.843223 3.486509 40 H 12.526429 11.290952 10.552462 4.850291 3.494510 41 H 10.107082 8.822109 8.115979 2.461175 5.646372 42 H 3.930804 3.309038 2.066920 4.940796 12.106881 43 H 4.154868 2.780003 2.085271 5.056640 12.342628 11 12 13 14 15 11 C 0.000000 12 C 2.094043 0.000000 13 C 3.483830 2.538273 0.000000 14 C 4.078028 3.609408 1.516109 0.000000 15 C 4.728569 4.135824 2.688395 1.558816 0.000000 16 C 5.143471 5.061878 3.903490 2.592983 1.482723 17 C 5.890529 5.763108 4.995325 3.824093 2.454670 18 C 6.458672 5.898285 5.306326 4.366069 2.819173 19 C 5.896323 4.961688 4.491448 3.866027 2.424460 20 C 4.938046 3.899790 3.165848 2.665284 1.472116 21 C 5.510216 4.796318 2.593217 1.470093 1.576511 22 C 6.634634 6.173726 3.867755 2.618410 2.687984 23 C 8.517198 8.398225 6.065526 4.792092 4.900909 24 C 8.821314 8.378587 6.016444 4.834383 4.752418 25 C 10.223758 9.649376 7.289162 6.186178 5.992053 26 C 11.303455 10.874278 8.481694 7.337914 7.203779 27 C 12.596337 12.064052 9.678409 8.584247 8.380676 28 C 12.914816 12.167569 9.842629 8.844630 8.533481 29 C 11.991333 11.094966 8.844058 7.924308 7.547161 30 C 10.627702 9.793084 7.520052 6.556862 6.218594 31 C 14.311175 13.502230 11.197819 10.236973 9.890763 32 H 1.080492 3.138432 4.466396 4.900914 5.512544 33 H 3.152199 1.079758 2.877667 4.047440 4.416243 34 H 5.203064 5.475466 4.175663 2.769415 2.220255 35 H 7.524719 6.947216 6.337680 5.361814 3.805317 36 H 5.979092 4.896527 2.748128 2.177300 2.209420 37 H 9.282865 9.317062 7.005390 5.731346 5.877041 38 H 11.227627 10.994284 8.598217 7.400787 7.371261 39 H 13.442733 13.003520 10.599159 9.479505 9.313615 40 H 12.421993 11.369247 9.214990 8.397964 7.948498 41 H 9.958238 8.980245 6.795627 5.926467 5.521120 42 H 4.147719 2.663501 1.085428 2.173483 2.898277 43 H 3.895997 3.184265 1.092174 2.118155 3.549368 16 17 18 19 20 16 C 0.000000 17 C 1.343276 0.000000 18 C 2.413026 1.451107 0.000000 19 C 2.754244 2.365570 1.344372 0.000000 20 C 2.436501 2.727823 2.353571 1.329568 0.000000 21 C 2.639763 3.730791 4.057250 3.633100 2.648809 22 C 3.122345 4.163981 4.680212 4.605922 3.886861 23 C 4.781638 5.642994 6.377880 6.664994 6.163262 24 C 4.879295 5.625746 6.056922 6.223178 5.795892 25 C 6.135131 6.709928 6.954166 7.141747 6.860729 26 C 7.191206 7.743440 8.099248 8.406223 8.155147 27 C 8.399783 8.851740 9.074997 9.379051 9.216920 28 C 8.694543 9.058788 9.059008 9.261932 9.173956 29 C 7.853044 8.201745 8.058749 8.138172 8.052385 30 C 6.546361 6.993766 6.946612 7.001527 6.817812 31 C 10.056486 10.350330 10.267690 10.473612 10.452823 32 H 5.697342 6.380076 7.074805 6.658830 5.798197 33 H 5.508518 6.112561 5.996684 4.889526 3.884496 34 H 1.081345 2.107369 3.397872 3.835118 3.423399 35 H 3.305695 2.190522 1.088056 2.160031 3.327231 36 H 3.479880 4.384759 4.373771 3.699685 2.725351 37 H 5.610790 6.420398 7.243769 7.633483 7.172467 38 H 7.228531 7.844830 8.383378 8.765232 8.461124 39 H 9.250241 9.697471 9.992470 10.360612 10.205043 40 H 8.354148 8.623281 8.302918 8.292009 8.273239 41 H 6.012947 6.445752 6.253546 6.163978 5.968828 42 H 4.304432 5.238245 5.252131 4.234984 2.938351 43 H 4.686751 5.880256 6.285115 5.520040 4.195520 21 22 23 24 25 21 C 0.000000 22 C 1.477283 0.000000 23 C 3.892264 2.426955 0.000000 24 C 3.616734 2.220612 1.364966 0.000000 25 C 4.865978 3.589401 2.537850 1.474586 0.000000 26 C 6.103494 4.727489 3.021058 2.507069 1.399739 27 C 7.284292 5.975941 4.403079 3.776185 2.419659 28 C 7.448796 6.307211 5.208225 4.267894 2.793420 29 C 6.481826 5.514477 4.952505 3.762616 2.420274 30 C 5.123555 4.130813 3.772520 2.485252 1.399142 31 C 8.824376 7.722958 6.617893 5.701303 4.226840 32 H 6.344517 7.358342 9.069642 9.497153 10.931047 33 H 4.999639 6.447687 8.780531 8.596768 9.771133 34 H 2.965666 3.097799 4.341955 4.737977 6.082446 35 H 4.879818 5.312996 6.771630 6.364803 7.080737 36 H 1.084460 2.123638 4.477435 3.904981 4.935509 37 H 4.933872 3.485114 1.079412 2.208674 2.942960 38 H 6.306531 4.852376 2.721674 2.736576 2.160944 39 H 8.228711 6.869130 5.060576 4.648974 3.401536 40 H 6.935843 6.146124 5.893533 4.629514 3.402453 41 H 4.463503 3.729968 4.040279 2.675806 2.144362 42 H 2.755904 4.142992 6.474960 6.197218 7.337367 43 H 3.055302 4.067337 6.036530 6.070480 7.335313 26 27 28 29 30 26 C 0.000000 27 C 1.383079 0.000000 28 C 2.405856 1.398806 0.000000 29 C 2.784815 2.422608 1.397665 0.000000 30 C 2.410152 2.784008 2.405223 1.383937 0.000000 31 C 3.716076 2.452080 1.433420 2.451815 3.716248 32 H 11.945202 13.267403 13.663478 12.797035 11.422260 33 H 11.056803 12.176239 12.157201 11.008353 9.762098 34 H 6.995844 8.275723 8.740485 8.038458 6.713613 35 H 8.166097 9.028474 8.941177 7.968363 6.981335 36 H 6.264027 7.323194 7.299403 6.203375 4.915136 37 H 2.908414 4.243179 5.284770 5.312584 4.314743 38 H 1.083383 2.128005 3.381431 3.868119 3.398486 39 H 2.143675 1.083568 2.156220 3.404494 3.867572 40 H 3.868561 3.404696 2.155106 1.083751 2.145169 41 H 3.388132 3.866280 3.389153 2.142709 1.082319 42 H 8.612796 9.719845 9.729109 8.627554 7.364135 43 H 8.452495 9.654938 9.881464 8.952904 7.644423 31 32 33 34 35 31 C 0.000000 32 H 15.074457 0.000000 33 H 13.443115 4.167920 0.000000 34 H 10.132778 5.622481 6.071232 0.000000 35 H 10.065007 8.112675 6.988455 4.190656 0.000000 36 H 8.613248 6.909253 4.869090 3.974813 5.126025 37 H 6.623465 9.755924 9.754876 5.044377 7.582039 38 H 4.578157 11.791153 11.277403 6.873553 8.505567 39 H 2.674342 14.071503 13.156708 9.046237 9.924136 40 H 2.674060 13.275851 11.182257 8.658013 8.154725 41 H 4.591755 10.803982 8.875066 6.326290 6.334249 42 H 11.030390 5.197852 2.568957 4.788015 6.226990 43 H 11.234026 4.799259 3.547782 4.773910 7.298379 36 37 38 39 40 36 H 0.000000 37 H 5.548892 0.000000 38 H 6.625703 2.240554 0.000000 39 H 8.325185 4.688729 2.449611 0.000000 40 H 6.513512 6.334250 4.951845 4.299892 0.000000 41 H 4.100771 4.789990 4.291079 4.949848 2.473746 42 H 2.490151 7.479041 8.860783 10.693721 8.876325 43 H 3.186967 6.912398 8.513216 10.534581 9.369994 41 42 43 41 H 0.000000 42 H 6.531998 0.000000 43 H 6.997769 1.773879 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198547 0.0636013 0.0615141 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.0884183897 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.022008 -0.019415 0.012997 Rot= 1.000000 0.000396 -0.000033 -0.000713 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 3.66D-15 for 3182. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3441 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3182. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3389 2634. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1754.11877563 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 -0.000229798 -0.000136222 -0.000522812 2 9 0.000162463 0.000094668 0.000220549 3 9 -0.000129799 0.000878062 0.000175325 4 8 0.000955443 0.000005073 -0.000157990 5 1 -0.000317939 0.000152197 -0.000416478 6 7 0.000091627 0.000280409 0.000191838 7 7 -0.000173124 -0.000602703 0.001155191 8 7 -0.000276845 -0.000778453 0.000176523 9 7 -0.000408102 -0.000232374 0.000078958 10 7 0.001260128 -0.001616956 -0.004406442 11 6 0.000095592 0.000974915 0.000544682 12 6 0.000574139 -0.000730388 -0.000880641 13 6 -0.000429103 0.000343378 -0.000601067 14 6 -0.000056119 -0.000790156 -0.000008512 15 6 -0.000397136 0.001088545 -0.000673151 16 6 0.000196711 -0.000538093 0.000117430 17 6 -0.000082368 0.000705641 -0.000041565 18 6 0.000002884 -0.001434891 -0.000262021 19 6 0.000337728 0.001607188 -0.000034521 20 6 -0.000766927 -0.000935980 0.000438190 21 6 0.000338381 -0.000380621 0.000406193 22 6 -0.000139367 -0.000299922 0.000505679 23 6 0.000638178 0.000196091 -0.000160463 24 6 -0.000023714 0.000561435 -0.000064761 25 6 0.000048180 0.000181612 -0.000004688 26 6 0.000192209 0.000464576 -0.000161528 27 6 0.000178771 0.000375849 -0.000134486 28 6 -0.000021997 0.000304102 0.000185964 29 6 -0.000205912 -0.000520471 0.000066285 30 6 -0.000015921 -0.000495685 -0.000209874 31 6 -0.001384174 0.001436882 0.004674147 32 1 0.000020144 0.000016432 -0.000087252 33 1 -0.000068679 0.000079199 -0.000244152 34 1 -0.000126053 -0.000019472 0.000085137 35 1 -0.000046218 0.000104672 -0.000073599 36 1 0.000018833 0.000148394 0.000085263 37 1 0.000001103 -0.000064360 0.000027747 38 1 -0.000015306 -0.000164799 -0.000110369 39 1 -0.000045513 0.000092617 0.000174920 40 1 -0.000053425 0.000026159 0.000135806 41 1 0.000056697 -0.000045297 -0.000224890 42 1 -0.000011644 -0.000008853 0.000160556 43 1 0.000255972 -0.000322402 -0.000125122 ------------------------------------------------------------------- Cartesian Forces: Max 0.004674147 RMS 0.000743871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004854530 RMS 0.000491943 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= -3.72D-05 DEPred=-1.21D-04 R= 3.08D-01 Trust test= 3.08D-01 RLast= 7.64D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00686 0.00837 0.01053 0.01103 0.01191 Eigenvalues --- 0.01434 0.01584 0.01623 0.01632 0.01653 Eigenvalues --- 0.01672 0.01747 0.01803 0.01878 0.01946 Eigenvalues --- 0.02040 0.02116 0.02119 0.02123 0.02172 Eigenvalues --- 0.02178 0.02208 0.02209 0.02227 0.02232 Eigenvalues --- 0.02235 0.02240 0.02318 0.02396 0.02458 Eigenvalues --- 0.02516 0.02525 0.02569 0.02594 0.02609 Eigenvalues --- 0.02732 0.02949 0.04517 0.04714 0.05440 Eigenvalues --- 0.06107 0.09156 0.09232 0.11504 0.12727 Eigenvalues --- 0.13665 0.15764 0.15867 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16115 0.17637 0.18423 0.20560 0.20706 Eigenvalues --- 0.22016 0.22190 0.22957 0.23097 0.23265 Eigenvalues --- 0.23474 0.23827 0.23989 0.24333 0.24561 Eigenvalues --- 0.24635 0.24967 0.24992 0.24997 0.25000 Eigenvalues --- 0.25000 0.27435 0.30342 0.30490 0.30693 Eigenvalues --- 0.31336 0.33184 0.33305 0.34438 0.34886 Eigenvalues --- 0.34997 0.35201 0.35226 0.35356 0.35385 Eigenvalues --- 0.35457 0.35474 0.35637 0.35766 0.35844 Eigenvalues --- 0.35912 0.35978 0.36047 0.37167 0.40324 Eigenvalues --- 0.40859 0.42126 0.42744 0.45915 0.46213 Eigenvalues --- 0.46488 0.47063 0.48068 0.48581 0.48793 Eigenvalues --- 0.49676 0.50135 0.51590 0.51740 0.53611 Eigenvalues --- 0.55016 0.55262 0.56769 0.58613 0.60432 Eigenvalues --- 0.62472 0.64832 1.44311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.91124119D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.58739 0.41261 Iteration 1 RMS(Cart)= 0.02177702 RMS(Int)= 0.00011340 Iteration 2 RMS(Cart)= 0.00025327 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29619 -0.00011 0.00012 -0.00047 -0.00035 3.29584 R2 3.24065 0.00015 0.00040 -0.00088 -0.00047 3.24017 R3 2.54074 -0.00023 -0.00113 0.00289 0.00177 2.54251 R4 2.55624 0.00001 0.00095 -0.00261 -0.00166 2.55458 R5 1.85293 0.00026 0.00056 -0.00154 -0.00097 1.85196 R6 2.60976 -0.00026 0.00027 -0.00094 -0.00067 2.60910 R7 2.55911 -0.00017 -0.00030 0.00081 0.00051 2.55962 R8 2.49781 -0.00086 -0.00078 0.00168 0.00090 2.49870 R9 2.56100 -0.00055 0.00074 -0.00223 -0.00149 2.55951 R10 2.49222 0.00016 0.00002 -0.00002 -0.00000 2.49222 R11 2.53073 0.00049 0.00073 -0.00169 -0.00097 2.52976 R12 2.74844 -0.00075 -0.00082 0.00109 0.00026 2.74871 R13 2.45548 -0.00019 -0.00039 0.00092 0.00053 2.45601 R14 2.60492 -0.00075 -0.00007 -0.00038 -0.00045 2.60447 R15 2.19115 -0.00485 -0.00161 0.00292 0.00130 2.19245 R16 2.04183 0.00005 0.00019 -0.00039 -0.00020 2.04163 R17 2.04045 -0.00001 0.00009 -0.00029 -0.00019 2.04025 R18 2.86503 -0.00016 0.00019 -0.00075 -0.00057 2.86446 R19 2.05116 0.00003 -0.00011 0.00015 0.00005 2.05121 R20 2.06391 0.00031 0.00031 -0.00049 -0.00018 2.06373 R21 2.94574 0.00155 -0.00065 0.00521 0.00456 2.95030 R22 2.77807 0.00039 0.00076 -0.00212 -0.00136 2.77671 R23 2.80194 -0.00006 0.00108 -0.00296 -0.00188 2.80006 R24 2.78190 0.00053 0.00214 -0.00454 -0.00239 2.77950 R25 2.97917 -0.00011 -0.00097 0.00291 0.00195 2.98112 R26 2.53842 0.00003 0.00008 -0.00018 -0.00011 2.53831 R27 2.04345 0.00005 0.00014 -0.00028 -0.00014 2.04331 R28 2.74220 -0.00064 0.00067 -0.00277 -0.00210 2.74009 R29 2.54050 0.00028 -0.00146 0.00410 0.00264 2.54314 R30 2.05613 0.00008 0.00008 -0.00012 -0.00004 2.05609 R31 2.51252 0.00037 -0.00158 0.00451 0.00293 2.51545 R32 2.79166 -0.00006 0.00006 -0.00021 -0.00015 2.79151 R33 2.04933 0.00015 0.00018 -0.00032 -0.00014 2.04919 R34 2.57941 0.00016 -0.00009 0.00035 0.00026 2.57967 R35 2.03979 0.00006 0.00018 -0.00040 -0.00022 2.03957 R36 2.78656 0.00000 -0.00014 0.00037 0.00023 2.78679 R37 2.64512 -0.00025 -0.00025 0.00046 0.00021 2.64533 R38 2.64400 -0.00054 -0.00003 -0.00038 -0.00041 2.64359 R39 2.61364 0.00032 -0.00006 0.00040 0.00034 2.61398 R40 2.04730 0.00018 0.00031 -0.00062 -0.00031 2.04699 R41 2.64336 -0.00035 -0.00008 -0.00006 -0.00015 2.64321 R42 2.04765 0.00009 0.00019 -0.00041 -0.00022 2.04743 R43 2.64120 -0.00019 -0.00009 0.00010 0.00001 2.64121 R44 2.70877 0.00020 0.00023 -0.00042 -0.00019 2.70858 R45 2.61526 0.00041 -0.00007 0.00051 0.00044 2.61570 R46 2.04799 0.00004 0.00020 -0.00050 -0.00029 2.04770 R47 2.04529 0.00015 0.00011 -0.00012 -0.00001 2.04527 A1 1.55522 -0.00053 -0.00005 -0.00045 -0.00050 1.55472 A2 1.87006 -0.00016 0.00055 -0.00190 -0.00135 1.86871 A3 1.79731 -0.00030 0.00144 -0.00381 -0.00237 1.79494 A4 1.79724 -0.00072 0.00060 -0.00250 -0.00190 1.79534 A5 1.90763 0.00035 -0.00042 0.00200 0.00157 1.90921 A6 2.09634 -0.00148 -0.00115 -0.00027 -0.00143 2.09492 A7 2.27904 0.00113 0.00160 -0.00173 -0.00013 2.27891 A8 1.95495 0.00006 0.00039 -0.00098 -0.00058 1.95437 A9 1.99670 0.00066 -0.00104 0.00332 0.00229 1.99899 A10 2.16042 -0.00041 0.00037 -0.00144 -0.00107 2.15935 A11 2.12607 -0.00025 0.00067 -0.00188 -0.00121 2.12485 A12 1.92585 0.00002 -0.00057 0.00098 0.00042 1.92626 A13 2.21337 -0.00025 0.00018 -0.00085 -0.00066 2.21271 A14 2.14396 0.00023 0.00038 -0.00015 0.00024 2.14420 A15 1.93332 -0.00082 -0.00116 0.00030 -0.00085 1.93247 A16 1.88596 0.00089 0.00208 0.00158 0.00366 1.88962 A17 1.90437 -0.00050 -0.00215 -0.00073 -0.00288 1.90149 A18 1.95948 0.00032 0.00147 0.00044 0.00191 1.96139 A19 1.87601 0.00015 -0.00086 -0.00055 -0.00141 1.87460 A20 1.90408 -0.00009 0.00049 -0.00114 -0.00064 1.90344 A21 1.97441 -0.00128 -0.00239 0.00197 -0.00042 1.97399 A22 2.00606 0.00025 -0.00047 0.00043 -0.00004 2.00602 A23 2.00371 0.00052 0.00017 0.00003 0.00020 2.00390 A24 2.12786 0.00097 0.00384 -0.00536 -0.00153 2.12633 A25 2.10380 0.00062 0.00042 0.00170 0.00213 2.10592 A26 2.04120 -0.00074 -0.00118 -0.00037 -0.00155 2.03965 A27 2.14859 0.00100 0.00301 0.00011 0.00311 2.15170 A28 1.93891 -0.00005 -0.00068 0.00188 0.00120 1.94011 A29 2.08134 -0.00013 0.00010 -0.00040 -0.00030 2.08105 A30 2.10509 0.00002 -0.00112 -0.00112 -0.00222 2.10287 A31 2.10336 -0.00013 0.00083 -0.00166 -0.00084 2.10251 A32 2.07949 0.00015 -0.00036 0.00091 0.00055 2.08004 A33 2.10027 -0.00002 -0.00047 0.00076 0.00030 2.10057 A34 2.11030 -0.00012 0.00069 -0.00230 -0.00161 2.10870 A35 2.07405 -0.00014 0.00002 -0.00071 -0.00068 2.07337 A36 2.08357 0.00024 -0.00086 0.00294 0.00207 2.08565 A37 2.01675 0.00055 -0.00157 0.00555 0.00398 2.02073 A38 2.06895 -0.00024 0.00047 -0.00206 -0.00158 2.06737 A39 2.18021 -0.00032 0.00063 -0.00272 -0.00209 2.17812 A40 2.15250 -0.00078 0.00341 -0.00991 -0.00650 2.14600 A41 2.05874 0.00086 0.00214 -0.00286 -0.00073 2.05801 A42 2.12345 -0.00117 0.00005 -0.00292 -0.00288 2.12057 A43 2.09023 0.00035 -0.00213 0.00708 0.00494 2.09516 A44 2.18764 -0.00078 -0.00001 0.00052 0.00052 2.18815 A45 2.02656 0.00065 0.00054 -0.00114 -0.00060 2.02596 A46 2.15204 -0.00056 0.00046 -0.00250 -0.00205 2.14999 A47 1.93566 0.00024 0.00074 -0.00206 -0.00132 1.93434 A48 1.93838 0.00007 -0.00092 0.00208 0.00115 1.93953 A49 1.98744 0.00039 -0.00012 0.00080 0.00069 1.98812 A50 2.19570 0.00005 0.00040 -0.00083 -0.00044 2.19526 A51 2.09978 -0.00044 -0.00024 -0.00003 -0.00026 2.09952 A52 1.93252 0.00035 0.00001 0.00054 0.00055 1.93308 A53 2.10110 -0.00019 0.00069 -0.00215 -0.00146 2.09964 A54 2.24953 -0.00016 -0.00069 0.00160 0.00092 2.25045 A55 1.99450 -0.00026 -0.00018 0.00006 -0.00011 1.99439 A56 2.07815 -0.00017 -0.00019 0.00027 0.00008 2.07824 A57 2.21052 0.00044 0.00037 -0.00033 0.00003 2.21056 A58 2.11910 0.00034 0.00032 -0.00036 -0.00003 2.11907 A59 2.08918 -0.00015 -0.00017 0.00026 0.00008 2.08926 A60 2.07491 -0.00019 -0.00015 0.00010 -0.00005 2.07486 A61 2.10836 0.00015 0.00011 -0.00006 0.00005 2.10840 A62 2.10212 -0.00015 -0.00036 0.00065 0.00030 2.10241 A63 2.07271 0.00001 0.00025 -0.00059 -0.00034 2.07237 A64 2.08960 0.00017 0.00034 -0.00064 -0.00030 2.08930 A65 2.09812 0.00010 0.00032 -0.00053 -0.00022 2.09790 A66 2.09546 -0.00027 -0.00066 0.00118 0.00052 2.09599 A67 2.09553 -0.00043 -0.00070 0.00120 0.00051 2.09604 A68 2.09332 0.00008 0.00019 -0.00045 -0.00026 2.09306 A69 2.09433 0.00034 0.00051 -0.00075 -0.00025 2.09409 A70 2.08905 0.00029 0.00060 -0.00110 -0.00050 2.08855 A71 2.09507 -0.00029 -0.00073 0.00137 0.00064 2.09571 A72 2.09906 -0.00000 0.00013 -0.00027 -0.00014 2.09892 A73 2.10892 0.00001 -0.00020 0.00050 0.00031 2.10923 A74 2.07731 -0.00019 -0.00052 0.00097 0.00045 2.07776 A75 2.09696 0.00018 0.00071 -0.00147 -0.00076 2.09620 A76 3.13611 0.00049 0.00297 0.00885 0.01182 3.14793 A77 3.14295 -0.00008 -0.00072 -0.00097 -0.00169 3.14126 D1 0.01457 -0.00022 -0.00371 0.00189 -0.00182 0.01275 D2 3.13100 -0.00015 -0.00135 -0.00091 -0.00227 3.12874 D3 -0.01417 0.00023 0.00344 -0.00109 0.00235 -0.01182 D4 3.13519 0.00007 0.00125 -0.00037 0.00089 3.13608 D5 -0.80027 -0.00035 -0.00026 -0.00742 -0.00768 -0.80796 D6 1.75430 -0.00009 0.00256 -0.01372 -0.01116 1.74314 D7 2.97470 -0.00039 0.00201 -0.01310 -0.01109 2.96361 D8 -0.00750 -0.00007 -0.00052 -0.00018 -0.00070 -0.00820 D9 3.13325 0.00005 0.00097 -0.00085 0.00012 3.13338 D10 0.00876 -0.00006 -0.00124 0.00107 -0.00016 0.00860 D11 -3.13560 0.00011 0.00248 -0.00477 -0.00229 -3.13789 D12 0.00255 -0.00018 -0.00265 0.00141 -0.00124 0.00131 D13 3.12667 -0.00008 -0.00129 0.00085 -0.00043 3.12624 D14 0.00317 0.00015 0.00197 -0.00075 0.00122 0.00438 D15 -3.13761 0.00004 0.00051 -0.00010 0.00042 -3.13719 D16 -0.00748 0.00015 0.00254 -0.00164 0.00090 -0.00658 D17 3.13675 -0.00001 -0.00100 0.00393 0.00293 3.13968 D18 -3.12917 0.00008 0.00103 -0.00104 -0.00001 -3.12918 D19 0.01506 -0.00008 -0.00251 0.00453 0.00202 0.01707 D20 -0.88134 0.00046 -0.00129 0.01592 0.01463 -0.86671 D21 -3.03446 -0.00002 -0.00378 0.01412 0.01034 -3.02412 D22 1.18052 -0.00015 -0.00434 0.01498 0.01064 1.19116 D23 2.23854 0.00056 0.00037 0.01528 0.01565 2.25419 D24 0.08542 0.00008 -0.00212 0.01348 0.01136 0.09678 D25 -1.98278 -0.00004 -0.00268 0.01435 0.01166 -1.97112 D26 -0.01067 0.00014 0.00288 -0.00212 0.00075 -0.00992 D27 -3.12863 0.00007 0.00066 0.00052 0.00118 -3.12745 D28 -0.00065 0.00004 -0.00013 0.00126 0.00113 0.00048 D29 -3.13923 -0.00001 -0.00100 0.00126 0.00026 -3.13897 D30 1.15598 -0.00095 -0.00780 -0.02177 -0.02957 1.12641 D31 -1.35245 -0.00088 -0.00901 -0.01741 -0.02643 -1.37888 D32 -2.65921 -0.00101 -0.01042 -0.01638 -0.02680 -2.68601 D33 -3.01707 -0.00017 -0.00495 -0.01922 -0.02417 -3.04124 D34 0.75768 -0.00009 -0.00616 -0.01487 -0.02102 0.73666 D35 -0.54907 -0.00022 -0.00756 -0.01384 -0.02139 -0.57047 D36 -0.92306 0.00002 -0.00402 -0.02072 -0.02474 -0.94781 D37 2.85169 0.00009 -0.00523 -0.01636 -0.02160 2.83010 D38 1.54494 -0.00004 -0.00663 -0.01534 -0.02197 1.52297 D39 -0.03931 0.00013 -0.00069 0.00099 0.00029 -0.03903 D40 -2.56022 -0.00019 -0.00244 -0.00258 -0.00503 -2.56525 D41 2.45864 -0.00044 -0.00005 -0.00299 -0.00305 2.45559 D42 -0.06227 -0.00076 -0.00180 -0.00656 -0.00836 -0.07063 D43 0.10224 -0.00008 0.00122 -0.00294 -0.00172 0.10053 D44 2.66708 -0.00015 0.00017 0.00060 0.00077 2.66785 D45 -2.35525 0.00062 0.00479 -0.00912 -0.00433 -2.35959 D46 0.20958 0.00055 0.00374 -0.00558 -0.00184 0.20774 D47 -2.88345 -0.00037 -0.00283 0.00417 0.00134 -2.88211 D48 0.27046 -0.00033 -0.00260 0.00378 0.00118 0.27164 D49 -0.29124 0.00032 0.00002 0.00683 0.00685 -0.28439 D50 2.86267 0.00036 0.00025 0.00643 0.00668 2.86935 D51 2.27979 0.00007 -0.00310 0.00710 0.00400 2.28378 D52 -0.84949 0.00011 -0.00287 0.00670 0.00383 -0.84566 D53 0.08876 -0.00032 0.00096 -0.01074 -0.00979 0.07897 D54 3.07589 -0.00012 0.00141 -0.00173 -0.00031 3.07558 D55 -2.46370 -0.00039 -0.00045 -0.01347 -0.01393 -2.47762 D56 0.52344 -0.00018 0.00000 -0.00446 -0.00445 0.51898 D57 1.25733 -0.00008 0.00226 -0.01403 -0.01178 1.24555 D58 -2.03873 0.00013 0.00271 -0.00502 -0.00230 -2.04103 D59 -0.19396 -0.00038 -0.00110 -0.00339 -0.00449 -0.19845 D60 -2.55596 -0.00014 -0.00106 -0.00117 -0.00224 -2.55820 D61 2.32209 -0.00068 -0.00433 -0.00209 -0.00641 2.31568 D62 -0.03991 -0.00045 -0.00429 0.00013 -0.00416 -0.04407 D63 3.13344 0.00006 -0.00047 0.00123 0.00075 3.13419 D64 -0.19708 -0.00006 -0.00142 0.00079 -0.00064 -0.19772 D65 -0.02062 0.00002 -0.00070 0.00163 0.00092 -0.01970 D66 2.93204 -0.00009 -0.00166 0.00119 -0.00047 2.93158 D67 -2.82622 -0.00019 0.00111 -0.00912 -0.00803 -2.83425 D68 0.50409 -0.00008 0.00352 -0.01300 -0.00949 0.49460 D69 0.50037 -0.00008 0.00196 -0.00851 -0.00656 0.49380 D70 -2.45251 0.00004 0.00437 -0.01239 -0.00802 -2.46053 D71 -0.27259 0.00028 -0.00171 0.01048 0.00877 -0.26382 D72 2.66665 0.00018 -0.00433 0.01480 0.01046 2.67711 D73 2.73078 0.00029 0.00122 0.00588 0.00710 2.73788 D74 -0.25046 -0.00011 0.00057 -0.00352 -0.00295 -0.25341 D75 -0.12567 0.00004 -0.00443 0.01215 0.00772 -0.11795 D76 2.98927 0.00012 -0.00194 0.00920 0.00726 2.99653 D77 1.20731 0.00009 -0.00442 0.01343 0.00901 1.21632 D78 -1.96093 0.00018 -0.00192 0.01048 0.00855 -1.95238 D79 -2.71490 -0.00008 -0.00382 0.00964 0.00581 -2.70909 D80 0.40004 0.00000 -0.00133 0.00668 0.00535 0.40539 D81 0.01161 -0.00020 -0.00266 0.00017 -0.00249 0.00912 D82 -3.13327 -0.00014 -0.00171 0.00018 -0.00153 -3.13480 D83 -3.13859 -0.00002 -0.00023 -0.00065 -0.00088 -3.13947 D84 -0.00028 0.00003 0.00072 -0.00064 0.00008 -0.00020 D85 -3.10331 0.00000 0.00192 -0.00494 -0.00302 -3.10633 D86 0.03834 0.00000 0.00194 -0.00503 -0.00309 0.03524 D87 0.04171 -0.00005 0.00093 -0.00495 -0.00402 0.03769 D88 -3.09983 -0.00006 0.00095 -0.00504 -0.00409 -3.10392 D89 -3.13919 -0.00001 -0.00000 -0.00009 -0.00009 -3.13928 D90 0.00476 -0.00000 0.00011 -0.00038 -0.00027 0.00449 D91 0.00235 -0.00000 -0.00002 -0.00000 -0.00002 0.00233 D92 -3.13688 -0.00000 0.00009 -0.00029 -0.00020 -3.13708 D93 3.14001 0.00000 0.00002 0.00003 0.00005 3.14007 D94 -0.00188 0.00001 0.00009 0.00003 0.00012 -0.00176 D95 -0.00153 0.00000 0.00004 -0.00006 -0.00002 -0.00155 D96 3.13976 0.00001 0.00010 -0.00005 0.00005 3.13981 D97 -0.00145 0.00000 -0.00003 0.00006 0.00003 -0.00142 D98 3.14154 0.00000 0.00004 -0.00007 -0.00004 3.14150 D99 3.13782 -0.00000 -0.00014 0.00035 0.00021 3.13803 D100 -0.00238 0.00000 -0.00007 0.00021 0.00014 -0.00223 D101 -0.00030 0.00000 0.00005 -0.00006 -0.00000 -0.00030 D102 -3.14109 0.00000 0.00013 -0.00023 -0.00011 -3.14120 D103 3.13990 0.00000 -0.00001 0.00008 0.00006 3.13997 D104 -0.00089 0.00000 0.00006 -0.00010 -0.00004 -0.00093 D105 0.00111 -0.00001 -0.00003 -0.00000 -0.00004 0.00107 D106 -3.14095 -0.00001 -0.00010 0.00014 0.00004 -3.14091 D107 -3.14128 -0.00001 -0.00011 0.00017 0.00007 -3.14122 D108 -0.00015 -0.00001 -0.00017 0.00032 0.00014 -0.00001 D109 -0.00018 0.00000 -0.00002 0.00006 0.00005 -0.00013 D110 -3.14146 -0.00001 -0.00008 0.00006 -0.00002 -3.14149 D111 -3.14131 0.00000 0.00005 -0.00008 -0.00003 -3.14134 D112 0.00059 -0.00001 -0.00001 -0.00008 -0.00010 0.00049 Item Value Threshold Converged? Maximum Force 0.004855 0.000002 NO RMS Force 0.000492 0.000001 NO Maximum Displacement 0.120434 0.000006 NO RMS Displacement 0.021716 0.000004 NO Predicted change in Energy=-9.641397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.685701 5.305763 7.291004 2 9 0 -1.142848 7.904119 3.772833 3 9 0 3.809504 9.719039 3.890140 4 8 0 3.134384 5.693498 4.875187 5 1 0 3.384645 5.440307 3.962119 6 7 0 5.365186 7.341596 0.976332 7 7 0 4.531244 5.969119 2.550586 8 7 0 5.013679 7.099944 3.118901 9 7 0 2.008934 7.559729 8.467272 10 7 0 -0.412091 9.344126 15.461075 11 6 0 4.762303 6.163981 1.266861 12 6 0 5.500162 7.903894 2.165435 13 6 0 4.926897 7.285092 4.559010 14 6 0 3.520581 7.007253 5.051717 15 6 0 2.373761 8.056124 4.903016 16 6 0 1.033425 7.536336 4.544071 17 6 0 0.074008 8.369550 4.108747 18 6 0 0.266851 9.802141 4.222680 19 6 0 1.544143 10.224940 4.193281 20 6 0 2.581424 9.407918 4.361788 21 6 0 3.018876 7.637723 6.280478 22 6 0 2.267032 6.949073 7.349410 23 6 0 1.050157 5.503687 8.871146 24 6 0 1.316983 6.755154 9.346687 25 6 0 0.939402 7.294598 10.666230 26 6 0 0.273134 6.507415 11.612808 27 6 0 -0.077504 7.027209 12.845801 28 6 0 0.237896 8.354717 13.153515 29 6 0 0.904747 9.151412 12.218601 30 6 0 1.249578 8.620262 10.987789 31 6 0 -0.122819 8.897911 14.429929 32 1 0 4.485827 5.431886 0.521993 33 1 0 5.937926 8.867454 2.378909 34 1 0 0.833053 6.478849 4.647607 35 1 0 -0.585354 10.419533 4.499072 36 1 0 3.622728 8.443028 6.683887 37 1 0 0.527681 4.691806 9.353583 38 1 0 0.024178 5.476508 11.392321 39 1 0 -0.593098 6.409215 13.571136 40 1 0 1.149506 10.179604 12.457544 41 1 0 1.766163 9.230807 10.258561 42 1 0 5.255157 8.292942 4.792864 43 1 0 5.591858 6.570738 5.049073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208615 0.000000 3 F 5.962669 5.275744 0.000000 4 O 2.843447 4.939306 4.198938 0.000000 5 H 3.739785 5.157944 4.300376 0.980015 0.000000 6 N 7.586719 7.105727 4.069725 4.784744 4.056151 7 N 5.568548 6.118286 4.046878 2.725978 1.893873 8 N 5.630361 6.243167 2.984042 2.931617 2.473694 9 N 2.562898 5.664812 5.371668 4.201491 5.165359 10 N 9.351961 11.799264 12.322701 11.745875 12.723246 11 C 6.818527 6.646711 4.519719 3.986413 3.112243 12 C 6.897236 6.834713 3.021206 4.222027 3.711165 13 C 4.678342 6.151672 2.760444 2.417900 2.477509 14 C 3.358014 4.918077 2.964207 1.380674 1.913380 15 C 3.706804 3.696884 2.419207 2.482201 2.957984 16 C 3.598133 2.337998 3.591439 2.814199 3.203161 17 C 4.702244 1.345437 3.977793 4.136978 4.422927 18 C 5.625403 2.406678 3.559196 5.052668 5.367879 19 C 5.815001 3.575319 2.340874 4.850550 5.131628 20 C 5.119600 4.059369 1.351824 3.790285 4.067780 21 C 2.869940 4.866127 3.266601 2.401706 3.215153 22 C 1.744083 5.033021 4.692385 2.906983 3.872877 23 C 1.714625 6.046829 7.084745 4.510845 5.436212 24 C 2.542149 6.199899 6.691126 4.942102 5.915879 25 C 3.988055 7.226771 7.747954 6.396690 7.373108 26 C 4.702903 8.088325 9.080751 7.365103 8.327860 27 C 6.076844 9.177291 10.127123 8.696303 9.665637 28 C 6.764709 9.492455 10.021370 9.165284 10.142858 29 C 6.299216 8.779487 8.838726 8.417492 9.385717 30 C 4.984208 7.634930 7.624771 7.034368 8.001916 31 C 8.193810 10.751827 11.279387 10.591068 11.568594 32 H 7.326399 6.954270 5.493770 4.565647 3.612082 33 H 7.409166 7.280687 2.745761 4.915816 4.557536 34 H 3.015077 2.588592 4.464509 2.442272 2.838853 35 H 6.253257 2.676851 4.491799 6.026054 6.390767 36 H 3.736722 5.610292 3.077030 3.327129 4.059684 37 H 2.443806 6.652398 8.117428 5.277719 6.147388 38 H 4.428387 8.081575 9.413314 7.224507 8.154873 39 H 6.771306 9.926918 11.138201 9.488198 10.444828 40 H 7.122848 9.265901 8.982656 9.030892 9.981434 41 H 4.921264 7.230983 6.705997 6.585233 7.525461 42 H 5.282515 6.490463 2.222291 3.355825 3.510909 43 H 4.678085 6.983048 3.798910 2.615141 2.707606 6 7 8 9 10 6 N 0.000000 7 N 2.248872 0.000000 8 N 2.184617 1.354434 0.000000 9 N 8.211346 6.625652 6.151827 0.000000 10 N 15.722431 14.230529 13.667647 7.613062 0.000000 11 C 1.354493 1.318828 2.090279 7.834224 15.439021 12 C 1.322256 2.197840 1.338693 7.212509 14.622006 13 C 3.609830 2.433536 1.454554 4.885125 12.312572 14 C 4.485880 2.890471 2.444117 3.775755 11.370207 15 C 4.987787 3.813693 3.326637 3.617103 10.995114 16 C 5.615233 4.320288 4.250172 4.042731 11.159686 17 C 6.234203 5.296875 5.195387 4.836992 11.404448 18 C 6.525801 5.972688 5.572483 5.106841 11.268197 19 C 5.767392 5.452820 4.791407 5.058299 11.470217 20 C 4.845651 4.348286 3.575944 4.538563 11.496059 21 C 5.807480 4.357016 3.776773 2.410008 9.948201 22 C 7.097095 5.395895 5.046191 1.299665 8.872039 23 C 9.182890 7.230773 7.165603 2.304273 7.766228 24 C 9.316367 7.558857 7.250500 1.378225 6.861357 25 C 10.652882 8.973400 8.579033 2.459595 5.386802 26 C 11.821991 10.027219 9.745271 3.743629 4.829661 27 C 13.061623 11.329235 10.978980 4.879376 3.509945 28 C 13.251388 11.685291 11.183740 5.072421 2.593501 29 C 12.229454 10.805045 10.192957 4.221984 3.504973 30 C 10.899655 9.433148 8.854333 2.838020 4.826532 31 C 14.612994 13.090337 12.552117 6.472123 1.160193 32 H 2.150974 2.099016 3.131290 8.590121 16.200969 33 H 2.150232 3.226232 2.127420 7.363104 14.549674 34 H 5.896000 4.281815 4.494478 4.140150 11.255722 35 H 7.569169 7.055662 6.653849 5.536735 11.015990 36 H 6.068402 4.902021 4.055582 2.562228 9.702101 37 H 10.030014 7.996300 8.049507 3.347333 7.734902 38 H 11.853174 9.936428 9.796945 4.103044 5.630591 39 H 13.964224 12.161624 11.881173 5.843259 3.495474 40 H 12.555655 11.283269 10.565339 4.850219 3.486805 41 H 10.133206 8.814600 8.127834 2.461739 5.641257 42 H 3.934855 3.309383 2.069713 4.957504 12.125733 43 H 4.151243 2.780159 2.083246 5.049706 12.334864 11 12 13 14 15 11 C 0.000000 12 C 2.092646 0.000000 13 C 3.481699 2.537864 0.000000 14 C 4.071623 3.612940 1.515809 0.000000 15 C 4.744150 4.158354 2.689114 1.561230 0.000000 16 C 5.150533 5.073928 3.901598 2.592987 1.481729 17 C 5.909396 5.782426 4.992927 3.824123 2.453153 18 C 6.494779 5.934909 5.307040 4.368691 2.819663 19 C 5.950788 5.014928 4.496609 3.872562 2.428118 20 C 4.985773 3.950328 3.169626 2.668560 1.470850 21 C 5.508884 4.812609 2.593905 1.469372 1.577541 22 C 6.621189 6.183722 3.869641 2.618046 2.687340 23 C 8.487707 8.398221 6.066056 4.790798 4.900298 24 C 8.803596 8.389814 6.019481 4.833856 4.749265 25 C 10.209848 9.666194 7.293719 6.186098 5.987650 26 C 11.283137 10.886911 8.486362 7.337824 7.199475 27 C 12.579377 12.080942 9.684081 8.584541 8.375870 28 C 12.905895 12.191497 9.848672 8.844818 8.527709 29 C 11.989415 11.123861 8.850433 7.924912 7.541581 30 C 10.623981 9.819092 7.525592 6.557149 6.213413 31 C 14.304025 13.528629 11.204278 10.237178 9.884513 32 H 1.080385 3.136973 4.463902 4.892022 5.526374 33 H 3.150795 1.079656 2.877307 4.055590 4.442145 34 H 5.193032 5.474837 4.173420 2.768632 2.219641 35 H 7.560049 6.986258 6.341389 5.367288 3.808574 36 H 5.986389 4.922585 2.748959 2.176204 2.209325 37 H 9.246318 9.311958 7.004724 5.729293 5.876580 38 H 11.200330 11.000638 8.602428 7.400762 7.367906 39 H 13.421462 13.017370 10.604523 9.479478 9.308645 40 H 12.426138 11.403270 9.221372 8.398338 7.942220 41 H 9.961573 9.011223 6.801538 5.927343 5.516423 42 H 4.148262 2.667353 1.085451 2.174570 2.893210 43 H 3.893422 3.178220 1.092079 2.116776 3.547373 16 17 18 19 20 16 C 0.000000 17 C 1.343218 0.000000 18 C 2.413462 1.449995 0.000000 19 C 2.759072 2.368737 1.345770 0.000000 20 C 2.435641 2.725688 2.352023 1.331117 0.000000 21 C 2.639584 3.731519 4.061142 3.636609 2.646947 22 C 3.120351 4.162812 4.681576 4.605977 3.882093 23 C 4.780745 5.643268 6.379538 6.664584 6.158093 24 C 4.873989 5.620256 6.053293 6.216801 5.786638 25 C 6.127652 6.701120 6.946901 7.131037 6.848967 26 C 7.183576 7.734218 8.091307 8.395525 8.143611 27 C 8.391191 8.840867 9.065155 9.365966 9.204137 28 C 8.684765 9.046265 9.047413 9.246070 9.159466 29 C 7.843688 8.189699 8.047677 8.122010 8.037820 30 C 6.537822 6.983268 6.937527 6.987639 6.804271 31 C 10.045944 10.336571 10.254629 10.456038 10.437457 32 H 5.703060 6.399908 7.112944 6.716043 5.846333 33 H 5.523942 6.133987 6.036077 4.943688 3.935736 34 H 1.081271 2.107431 3.397854 3.839955 3.423147 35 H 3.306856 2.188503 1.088034 2.160122 3.327265 36 H 3.479280 4.385220 4.377972 3.701196 2.721667 37 H 5.610574 6.421832 7.246359 7.633970 7.167817 38 H 7.222188 7.837258 8.376977 8.756945 8.451265 39 H 9.241422 9.686317 9.982238 10.347547 10.192247 40 H 8.344063 8.610191 8.290629 8.273804 8.257551 41 H 6.005292 6.436254 6.245496 6.150221 5.955497 42 H 4.296204 5.226681 5.242708 4.226553 2.928796 43 H 4.686866 5.879337 6.283358 5.519925 4.193407 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.891211 2.426027 0.000000 24 C 3.616214 2.220205 1.365103 0.000000 25 C 4.865878 3.589329 2.538101 1.474708 0.000000 26 C 6.103313 4.727288 3.021249 2.507249 1.399850 27 C 7.284488 5.976057 4.403478 3.776560 2.419943 28 C 7.448931 6.307207 5.208341 4.267900 2.793304 29 C 6.482446 5.514992 4.953029 3.762962 2.420498 30 C 5.123922 4.131087 3.772663 2.485234 1.398926 31 C 8.824504 7.722895 6.617907 5.701209 4.226624 32 H 6.338596 7.337475 9.028695 9.469310 10.906529 33 H 5.025469 6.470049 8.795133 8.623506 9.805040 34 H 2.964300 3.094697 4.340087 4.732006 6.074585 35 H 4.889003 5.320209 6.779047 6.367569 7.079827 36 H 1.084386 2.124319 4.476824 3.905877 4.937427 37 H 4.932388 3.483864 1.079295 2.209175 2.943992 38 H 6.306346 4.852213 2.722075 2.736951 2.161087 39 H 8.228565 6.868891 5.060649 4.649092 3.401608 40 H 6.936270 6.146399 5.893752 4.629507 3.402382 41 H 4.464566 3.730997 4.040917 2.676217 2.144443 42 H 2.764645 4.155816 6.488016 6.213800 7.356552 43 H 3.045497 4.060684 6.031077 6.064491 7.329514 26 27 28 29 30 26 C 0.000000 27 C 1.383259 0.000000 28 C 2.405731 1.398728 0.000000 29 C 2.785074 2.422898 1.397669 0.000000 30 C 2.410024 2.784093 2.405075 1.384170 0.000000 31 C 3.715834 2.451743 1.433321 2.451556 3.716032 32 H 11.912586 13.238024 13.643430 12.785525 11.409291 33 H 11.087134 12.211787 12.200221 11.055906 9.805841 34 H 6.987728 8.266813 8.730611 8.029177 6.705002 35 H 8.163756 9.024060 8.935357 7.963647 6.979097 36 H 6.265830 7.325670 7.302121 6.206632 4.918009 37 H 2.909524 4.244519 5.285866 5.314000 4.315615 38 H 1.083219 2.127820 3.381060 3.868211 3.398300 39 H 2.143607 1.083451 2.156371 3.404782 3.867541 40 H 3.868666 3.404980 2.155370 1.083596 2.145167 41 H 3.388213 3.866363 3.388790 2.142451 1.082311 42 H 8.632513 9.741106 9.750754 8.648965 7.384368 43 H 8.448399 9.650855 9.875701 8.946006 7.637034 31 32 33 34 35 31 C 0.000000 32 H 15.056016 0.000000 33 H 13.489279 4.166516 0.000000 34 H 10.122222 5.608884 6.075537 0.000000 35 H 10.057396 8.149273 7.032583 4.190815 0.000000 36 H 8.616101 6.912370 4.906437 3.973250 5.136920 37 H 6.624482 9.706267 9.764879 5.043113 7.590257 38 H 4.577627 11.750418 11.300997 6.866596 8.504229 39 H 2.674378 14.036765 13.189510 9.037042 9.918925 40 H 2.674295 13.271369 11.235194 8.648170 8.148901 41 H 4.591229 10.799497 8.923259 6.318763 6.333594 42 H 11.052675 5.197870 2.573600 4.781949 6.222562 43 H 11.228256 4.797368 3.538989 4.776593 7.298882 36 37 38 39 40 36 H 0.000000 37 H 5.547815 0.000000 38 H 6.627152 2.241813 0.000000 39 H 8.327291 4.689711 2.449123 0.000000 40 H 6.516719 6.335390 4.951785 4.300301 0.000000 41 H 4.104354 4.791175 4.291234 4.949814 2.473056 42 H 2.502662 7.491153 8.879655 10.714876 8.897369 43 H 3.171051 6.906886 8.510769 10.531160 9.361829 41 42 43 41 H 0.000000 42 H 6.551833 0.000000 43 H 6.989326 1.773414 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3188539 0.0636964 0.0615071 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3062419620 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.007017 0.011003 -0.005584 Rot= 1.000000 -0.000259 0.000126 0.000395 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2108. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3043 2900. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1765 1235. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1754.11882746 A.U. after 12 cycles NFock= 12 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 -0.000036721 -0.000016951 -0.000439226 2 9 0.000634647 0.000321818 0.000242396 3 9 0.000657024 0.000594697 -0.000456508 4 8 -0.000038634 0.001010405 0.001642447 5 1 0.000447126 -0.000707425 -0.001272014 6 7 -0.000340821 -0.000425676 0.001196446 7 7 0.000248122 0.000097497 -0.000659776 8 7 -0.000473483 0.000462041 0.001666183 9 7 -0.000315962 -0.000444650 -0.000262757 10 7 0.001540314 -0.002733553 -0.005722651 11 6 0.000140221 0.000461599 -0.000804756 12 6 0.000479644 -0.000354933 -0.001126804 13 6 0.000325717 -0.000409872 0.000122471 14 6 -0.000716882 -0.000692935 -0.000253750 15 6 -0.000664154 0.000737095 -0.000421830 16 6 0.000375235 -0.000502013 0.000169248 17 6 -0.000877256 0.000408340 -0.000294131 18 6 0.000467786 -0.001196695 -0.000035696 19 6 0.000186759 0.000893117 -0.000137495 20 6 -0.001136417 -0.000434779 0.000471383 21 6 0.000486605 -0.000208149 0.000165521 22 6 0.000005072 -0.000109727 0.000576863 23 6 0.000426502 0.000207167 -0.000171288 24 6 -0.000027692 0.000381132 0.000117185 25 6 -0.000002285 -0.000053076 0.000003852 26 6 0.000178937 0.000614511 -0.000031997 27 6 0.000349171 0.000329532 -0.000548869 28 6 -0.000214076 -0.000079953 0.000465750 29 6 -0.000199940 -0.000785434 -0.000134846 30 6 -0.000014819 -0.000200356 -0.000019198 31 6 -0.001521649 0.003065690 0.005908620 32 1 -0.000007386 -0.000044802 -0.000178836 33 1 -0.000110557 0.000259019 -0.000102877 34 1 -0.000145312 -0.000051374 0.000106693 35 1 -0.000120638 0.000125129 -0.000041989 36 1 -0.000017415 0.000254430 0.000166369 37 1 -0.000085565 -0.000054710 0.000169228 38 1 -0.000026423 -0.000266947 -0.000180124 39 1 -0.000079920 0.000079827 0.000246662 40 1 -0.000054190 0.000106648 0.000200439 41 1 0.000065602 -0.000077637 -0.000267702 42 1 -0.000133702 -0.000141952 -0.000096989 43 1 0.000347416 -0.000416096 0.000024353 ------------------------------------------------------------------- Cartesian Forces: Max 0.005908620 RMS 0.000954260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006521551 RMS 0.000513771 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= -5.18D-05 DEPred=-9.64D-05 R= 5.38D-01 TightC=F SS= 1.41D+00 RLast= 9.35D-02 DXNew= 5.0454D-01 2.8036D-01 Trust test= 5.38D-01 RLast= 9.35D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00589 0.00966 0.01050 0.01102 0.01176 Eigenvalues --- 0.01439 0.01582 0.01590 0.01633 0.01644 Eigenvalues --- 0.01739 0.01803 0.01822 0.01877 0.02018 Eigenvalues --- 0.02048 0.02115 0.02116 0.02123 0.02172 Eigenvalues --- 0.02178 0.02208 0.02209 0.02231 0.02235 Eigenvalues --- 0.02240 0.02266 0.02321 0.02397 0.02467 Eigenvalues --- 0.02515 0.02527 0.02571 0.02595 0.02716 Eigenvalues --- 0.02777 0.02934 0.04570 0.05085 0.05466 Eigenvalues --- 0.06482 0.09155 0.09229 0.11377 0.12438 Eigenvalues --- 0.12811 0.15771 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16086 Eigenvalues --- 0.16180 0.17351 0.18026 0.20462 0.20724 Eigenvalues --- 0.22013 0.22392 0.23038 0.23104 0.23326 Eigenvalues --- 0.23494 0.23818 0.24257 0.24429 0.24553 Eigenvalues --- 0.24637 0.24985 0.24996 0.25000 0.25000 Eigenvalues --- 0.25692 0.29041 0.30289 0.30428 0.30867 Eigenvalues --- 0.32039 0.33243 0.33314 0.34481 0.34883 Eigenvalues --- 0.35005 0.35218 0.35246 0.35366 0.35413 Eigenvalues --- 0.35455 0.35475 0.35627 0.35696 0.35804 Eigenvalues --- 0.35898 0.35987 0.36043 0.37376 0.40348 Eigenvalues --- 0.41199 0.42132 0.42751 0.45999 0.46150 Eigenvalues --- 0.47035 0.47949 0.48168 0.48506 0.48736 Eigenvalues --- 0.49875 0.51077 0.51630 0.52360 0.54323 Eigenvalues --- 0.55061 0.55239 0.57255 0.58546 0.60106 Eigenvalues --- 0.62230 0.64999 1.66661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.48752298D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88431 0.50968 -0.39399 Iteration 1 RMS(Cart)= 0.01265100 RMS(Int)= 0.00005108 Iteration 2 RMS(Cart)= 0.00009978 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29584 -0.00011 -0.00008 -0.00014 -0.00022 3.29562 R2 3.24017 0.00027 -0.00033 0.00063 0.00030 3.24047 R3 2.54251 -0.00074 0.00087 -0.00111 -0.00024 2.54227 R4 2.55458 0.00089 -0.00072 0.00109 0.00037 2.55495 R5 1.85196 0.00148 -0.00043 0.00147 0.00105 1.85301 R6 2.60910 -0.00045 -0.00018 -0.00033 -0.00051 2.60859 R7 2.55962 -0.00085 0.00022 -0.00085 -0.00063 2.55899 R8 2.49870 -0.00067 0.00064 -0.00107 -0.00043 2.49827 R9 2.55951 0.00056 -0.00054 0.00065 0.00012 2.55963 R10 2.49222 0.00033 -0.00002 0.00026 0.00024 2.49247 R11 2.52976 0.00065 -0.00058 0.00098 0.00040 2.53016 R12 2.74871 -0.00005 0.00076 -0.00085 -0.00010 2.74861 R13 2.45601 -0.00046 0.00031 -0.00052 -0.00021 2.45580 R14 2.60447 -0.00054 0.00012 -0.00076 -0.00064 2.60383 R15 2.19245 -0.00652 0.00139 -0.00334 -0.00195 2.19050 R16 2.04163 0.00016 -0.00015 0.00028 0.00013 2.04176 R17 2.04025 0.00017 -0.00007 0.00021 0.00015 2.04040 R18 2.86446 0.00033 -0.00011 0.00041 0.00029 2.86476 R19 2.05121 -0.00019 0.00010 -0.00027 -0.00017 2.05104 R20 2.06373 0.00049 -0.00027 0.00087 0.00060 2.06433 R21 2.95030 0.00067 0.00009 0.00207 0.00216 2.95246 R22 2.77671 0.00011 -0.00057 0.00032 -0.00026 2.77645 R23 2.80006 -0.00004 -0.00081 0.00048 -0.00034 2.79973 R24 2.77950 0.00052 -0.00177 0.00199 0.00022 2.77973 R25 2.98112 0.00037 0.00070 0.00022 0.00093 2.98205 R26 2.53831 0.00020 -0.00006 0.00018 0.00012 2.53843 R27 2.04331 0.00009 -0.00012 0.00019 0.00008 2.04338 R28 2.74009 -0.00053 -0.00040 -0.00061 -0.00101 2.73909 R29 2.54314 -0.00000 0.00109 -0.00064 0.00045 2.54359 R30 2.05609 0.00016 -0.00007 0.00025 0.00018 2.05627 R31 2.51545 -0.00003 0.00117 -0.00066 0.00051 2.51596 R32 2.79151 -0.00004 -0.00004 -0.00005 -0.00009 2.79142 R33 2.04919 0.00024 -0.00016 0.00043 0.00027 2.04947 R34 2.57967 0.00003 0.00006 0.00004 0.00010 2.57977 R35 2.03957 0.00016 -0.00015 0.00029 0.00014 2.03971 R36 2.78679 -0.00008 0.00011 -0.00015 -0.00004 2.78675 R37 2.64533 -0.00036 0.00022 -0.00053 -0.00031 2.64502 R38 2.64359 -0.00040 0.00008 -0.00058 -0.00050 2.64309 R39 2.61398 0.00017 0.00002 0.00023 0.00025 2.61423 R40 2.04699 0.00030 -0.00026 0.00057 0.00031 2.04730 R41 2.64321 -0.00026 0.00010 -0.00040 -0.00030 2.64291 R42 2.04743 0.00016 -0.00016 0.00031 0.00015 2.04758 R43 2.64121 -0.00023 0.00009 -0.00030 -0.00022 2.64099 R44 2.70858 0.00029 -0.00020 0.00048 0.00028 2.70886 R45 2.61570 0.00024 0.00002 0.00031 0.00033 2.61603 R46 2.04770 0.00013 -0.00016 0.00027 0.00010 2.04780 R47 2.04527 0.00017 -0.00010 0.00032 0.00021 2.04548 A1 1.55472 -0.00036 0.00011 -0.00081 -0.00070 1.55401 A2 1.86871 0.00053 -0.00037 0.00135 0.00099 1.86970 A3 1.79494 0.00060 -0.00110 0.00107 -0.00002 1.79492 A4 1.79534 0.00036 -0.00035 0.00058 0.00023 1.79557 A5 1.90921 -0.00082 0.00022 -0.00094 -0.00072 1.90849 A6 2.09492 0.00121 0.00127 -0.00001 0.00126 2.09617 A7 2.27891 -0.00039 -0.00151 0.00099 -0.00053 2.27838 A8 1.95437 0.00023 -0.00031 0.00043 0.00012 1.95449 A9 1.99899 -0.00034 0.00073 -0.00070 0.00002 1.99901 A10 2.15935 0.00007 -0.00023 -0.00006 -0.00029 2.15906 A11 2.12485 0.00027 -0.00050 0.00076 0.00026 2.12511 A12 1.92626 0.00019 0.00050 -0.00001 0.00048 1.92675 A13 2.21271 -0.00021 -0.00010 -0.00061 -0.00072 2.21200 A14 2.14420 0.00003 -0.00039 0.00064 0.00024 2.14444 A15 1.93247 0.00080 0.00120 -0.00004 0.00117 1.93363 A16 1.88962 -0.00059 -0.00241 0.00085 -0.00155 1.88807 A17 1.90149 -0.00002 0.00239 -0.00202 0.00037 1.90185 A18 1.96139 -0.00028 -0.00162 0.00075 -0.00087 1.96051 A19 1.87460 -0.00006 0.00099 -0.00026 0.00072 1.87532 A20 1.90344 0.00016 -0.00040 0.00062 0.00022 1.90366 A21 1.97399 -0.00005 0.00233 -0.00271 -0.00040 1.97360 A22 2.00602 -0.00001 0.00045 0.00026 0.00071 2.00673 A23 2.00390 0.00009 -0.00018 -0.00024 -0.00043 2.00348 A24 2.12633 0.00022 -0.00349 0.00509 0.00160 2.12794 A25 2.10592 -0.00022 -0.00065 -0.00066 -0.00131 2.10462 A26 2.03965 -0.00032 0.00131 -0.00261 -0.00130 2.03836 A27 2.15170 0.00040 -0.00323 0.00511 0.00188 2.15359 A28 1.94011 -0.00000 0.00051 0.00007 0.00058 1.94069 A29 2.08105 -0.00008 -0.00006 -0.00062 -0.00067 2.08038 A30 2.10287 0.00009 0.00132 -0.00182 -0.00050 2.10237 A31 2.10251 -0.00019 -0.00069 0.00030 -0.00040 2.10211 A32 2.08004 0.00019 0.00028 0.00020 0.00049 2.08053 A33 2.10057 0.00000 0.00041 -0.00051 -0.00010 2.10047 A34 2.10870 0.00005 -0.00047 0.00015 -0.00032 2.10838 A35 2.07337 -0.00010 0.00006 -0.00047 -0.00041 2.07297 A36 2.08565 0.00004 0.00058 -0.00011 0.00047 2.08611 A37 2.02073 0.00055 0.00104 0.00083 0.00186 2.02260 A38 2.06737 -0.00024 -0.00027 -0.00049 -0.00076 2.06662 A39 2.17812 -0.00028 -0.00036 -0.00064 -0.00101 2.17711 A40 2.14600 -0.00054 -0.00251 0.00042 -0.00208 2.14392 A41 2.05801 0.00047 -0.00196 0.00248 0.00053 2.05854 A42 2.12057 -0.00067 0.00029 -0.00204 -0.00175 2.11883 A43 2.09516 0.00020 0.00146 -0.00002 0.00144 2.09661 A44 2.18815 -0.00029 -0.00005 0.00026 0.00020 2.18835 A45 2.02596 0.00033 -0.00045 0.00115 0.00070 2.02665 A46 2.14999 -0.00016 -0.00020 -0.00027 -0.00047 2.14953 A47 1.93434 0.00011 -0.00056 -0.00026 -0.00082 1.93352 A48 1.93953 -0.00005 0.00075 -0.00098 -0.00024 1.93929 A49 1.98812 0.00021 0.00003 0.00051 0.00054 1.98866 A50 2.19526 0.00013 -0.00033 0.00049 0.00016 2.19542 A51 2.09952 -0.00034 0.00026 -0.00092 -0.00067 2.09885 A52 1.93308 0.00016 -0.00007 0.00068 0.00060 1.93368 A53 2.09964 0.00004 -0.00049 0.00027 -0.00022 2.09942 A54 2.25045 -0.00020 0.00055 -0.00092 -0.00037 2.25008 A55 1.99439 -0.00024 0.00018 -0.00069 -0.00051 1.99388 A56 2.07824 -0.00016 0.00017 -0.00044 -0.00027 2.07797 A57 2.21056 0.00040 -0.00035 0.00114 0.00079 2.21134 A58 2.11907 0.00033 -0.00031 0.00093 0.00063 2.11970 A59 2.08926 -0.00015 0.00016 -0.00041 -0.00026 2.08900 A60 2.07486 -0.00017 0.00015 -0.00052 -0.00037 2.07449 A61 2.10840 0.00011 -0.00011 0.00033 0.00022 2.10862 A62 2.10241 -0.00019 0.00031 -0.00072 -0.00041 2.10201 A63 2.07237 0.00007 -0.00020 0.00039 0.00019 2.07256 A64 2.08930 0.00025 -0.00029 0.00071 0.00042 2.08972 A65 2.09790 0.00010 -0.00028 0.00064 0.00036 2.09826 A66 2.09599 -0.00035 0.00057 -0.00135 -0.00078 2.09520 A67 2.09604 -0.00053 0.00061 -0.00150 -0.00089 2.09514 A68 2.09306 0.00033 -0.00015 0.00067 0.00052 2.09358 A69 2.09409 0.00020 -0.00045 0.00083 0.00038 2.09446 A70 2.08855 0.00037 -0.00051 0.00115 0.00064 2.08918 A71 2.09571 -0.00038 0.00062 -0.00142 -0.00080 2.09492 A72 2.09892 0.00001 -0.00011 0.00027 0.00016 2.09909 A73 2.10923 -0.00003 0.00015 -0.00017 -0.00001 2.10922 A74 2.07776 -0.00022 0.00044 -0.00099 -0.00055 2.07721 A75 2.09620 0.00025 -0.00059 0.00115 0.00056 2.09676 A76 3.14793 -0.00055 -0.00420 -0.00538 -0.00958 3.13835 A77 3.14126 0.00003 0.00088 -0.00058 0.00031 3.14156 D1 0.01275 -0.00013 0.00375 -0.00716 -0.00341 0.00934 D2 3.12874 -0.00007 0.00155 -0.00340 -0.00185 3.12689 D3 -0.01182 0.00012 -0.00356 0.00700 0.00344 -0.00838 D4 3.13608 0.00004 -0.00129 0.00254 0.00124 3.13732 D5 -0.80796 -0.00010 0.00114 -0.00358 -0.00244 -0.81039 D6 1.74314 0.00023 -0.00116 0.00212 0.00095 1.74409 D7 2.96361 0.00023 -0.00064 0.00161 0.00097 2.96457 D8 -0.00820 -0.00002 0.00057 -0.00116 -0.00059 -0.00878 D9 3.13338 0.00002 -0.00094 0.00131 0.00037 3.13375 D10 0.00860 -0.00003 0.00120 -0.00174 -0.00054 0.00806 D11 -3.13789 0.00015 -0.00210 0.00414 0.00203 -3.13585 D12 0.00131 -0.00008 0.00267 -0.00436 -0.00169 -0.00038 D13 3.12624 -0.00006 0.00128 -0.00226 -0.00098 3.12526 D14 0.00438 0.00006 -0.00202 0.00344 0.00142 0.00580 D15 -3.13719 0.00002 -0.00054 0.00102 0.00048 -3.13671 D16 -0.00658 0.00007 -0.00253 0.00399 0.00146 -0.00512 D17 3.13968 -0.00010 0.00062 -0.00161 -0.00100 3.13868 D18 -3.12918 0.00004 -0.00098 0.00162 0.00063 -3.12855 D19 0.01707 -0.00013 0.00217 -0.00399 -0.00182 0.01525 D20 -0.86671 -0.00021 -0.00046 0.00213 0.00167 -0.86504 D21 -3.02412 0.00003 0.00241 0.00064 0.00305 -3.02107 D22 1.19116 0.00018 0.00292 0.00055 0.00346 1.19462 D23 2.25419 -0.00019 -0.00216 0.00471 0.00255 2.25674 D24 0.09678 0.00004 0.00071 0.00322 0.00393 0.10071 D25 -1.97112 0.00019 0.00121 0.00313 0.00434 -1.96678 D26 -0.00992 0.00009 -0.00283 0.00520 0.00237 -0.00756 D27 -3.12745 0.00004 -0.00077 0.00165 0.00089 -3.12657 D28 0.00048 0.00000 -0.00001 0.00039 0.00039 0.00087 D29 -3.13897 -0.00002 0.00093 -0.00156 -0.00064 -3.13961 D30 1.12641 0.00070 0.01087 0.00465 0.01552 1.14193 D31 -1.37888 0.00044 0.01166 0.00061 0.01227 -1.36660 D32 -2.68601 0.00048 0.01305 -0.00078 0.01228 -2.67373 D33 -3.04124 0.00031 0.00752 0.00624 0.01375 -3.02749 D34 0.73666 0.00006 0.00831 0.00220 0.01050 0.74716 D35 -0.57047 0.00009 0.00969 0.00081 0.01051 -0.55996 D36 -0.94781 0.00030 0.00670 0.00728 0.01398 -0.93383 D37 2.83010 0.00005 0.00749 0.00324 0.01073 2.84082 D38 1.52297 0.00009 0.00888 0.00185 0.01073 1.53370 D39 -0.03903 0.00007 0.00063 -0.00110 -0.00048 -0.03951 D40 -2.56525 -0.00006 0.00292 -0.00565 -0.00273 -2.56798 D41 2.45559 0.00031 0.00040 0.00206 0.00246 2.45806 D42 -0.07063 0.00019 0.00269 -0.00248 0.00021 -0.07042 D43 0.10053 0.00003 -0.00097 -0.00027 -0.00124 0.09929 D44 2.66785 0.00001 -0.00026 0.00030 0.00004 2.66789 D45 -2.35959 0.00030 -0.00407 0.00613 0.00206 -2.35753 D46 0.20774 0.00028 -0.00336 0.00670 0.00334 0.21108 D47 -2.88211 -0.00015 0.00255 -0.00196 0.00060 -2.88151 D48 0.27164 -0.00010 0.00235 -0.00093 0.00142 0.27306 D49 -0.28439 0.00012 -0.00081 0.00394 0.00313 -0.28126 D50 2.86935 0.00016 -0.00101 0.00497 0.00395 2.87331 D51 2.28378 0.00016 0.00250 -0.00046 0.00204 2.28582 D52 -0.84566 0.00021 0.00230 0.00056 0.00286 -0.84280 D53 0.07897 0.00001 0.00022 -0.00266 -0.00244 0.07653 D54 3.07558 -0.00004 -0.00131 0.00044 -0.00087 3.07470 D55 -2.47762 0.00001 0.00204 -0.00602 -0.00397 -2.48159 D56 0.51898 -0.00004 0.00051 -0.00292 -0.00240 0.51658 D57 1.24555 0.00002 -0.00079 -0.00201 -0.00280 1.24275 D58 -2.04103 -0.00003 -0.00232 0.00109 -0.00123 -2.04226 D59 -0.19845 -0.00020 0.00157 -0.00383 -0.00225 -0.20071 D60 -2.55820 -0.00006 0.00128 -0.00149 -0.00022 -2.55842 D61 2.31568 -0.00018 0.00487 -0.00798 -0.00310 2.31258 D62 -0.04407 -0.00004 0.00458 -0.00564 -0.00107 -0.04514 D63 3.13419 0.00008 0.00036 0.00058 0.00093 3.13512 D64 -0.19772 0.00003 0.00143 -0.00211 -0.00068 -0.19840 D65 -0.01970 0.00004 0.00057 -0.00046 0.00011 -0.01959 D66 2.93158 -0.00001 0.00164 -0.00314 -0.00151 2.93007 D67 -2.83425 0.00002 -0.00013 -0.00333 -0.00347 -2.83771 D68 0.49460 -0.00005 -0.00226 -0.00162 -0.00388 0.49072 D69 0.49380 0.00005 -0.00111 -0.00076 -0.00189 0.49191 D70 -2.46053 -0.00002 -0.00325 0.00095 -0.00231 -2.46284 D71 -0.26382 0.00003 0.00061 0.00198 0.00259 -0.26123 D72 2.67711 0.00012 0.00293 0.00018 0.00309 2.68020 D73 2.73788 0.00002 -0.00198 0.00348 0.00151 2.73939 D74 -0.25341 -0.00003 -0.00020 -0.00012 -0.00032 -0.25373 D75 -0.11795 0.00005 0.00334 -0.00065 0.00269 -0.11526 D76 2.99653 0.00012 0.00101 0.00335 0.00436 3.00089 D77 1.21632 0.00003 0.00318 0.00030 0.00347 1.21979 D78 -1.95238 0.00010 0.00085 0.00429 0.00514 -1.94724 D79 -2.70909 -0.00005 0.00298 -0.00177 0.00121 -2.70788 D80 0.40539 0.00002 0.00065 0.00223 0.00288 0.40827 D81 0.00912 -0.00010 0.00283 -0.00577 -0.00295 0.00618 D82 -3.13480 -0.00007 0.00181 -0.00365 -0.00183 -3.13663 D83 -3.13947 -0.00000 0.00032 -0.00082 -0.00050 -3.13997 D84 -0.00020 0.00002 -0.00070 0.00131 0.00061 0.00041 D85 -3.10633 -0.00001 -0.00149 0.00036 -0.00113 -3.10746 D86 0.03524 -0.00001 -0.00149 0.00035 -0.00114 0.03410 D87 0.03769 -0.00004 -0.00043 -0.00186 -0.00229 0.03540 D88 -3.10392 -0.00004 -0.00043 -0.00187 -0.00230 -3.10623 D89 -3.13928 -0.00001 0.00001 -0.00020 -0.00019 -3.13947 D90 0.00449 -0.00001 -0.00007 -0.00011 -0.00018 0.00431 D91 0.00233 -0.00001 0.00002 -0.00019 -0.00017 0.00216 D92 -3.13708 -0.00001 -0.00006 -0.00010 -0.00016 -3.13725 D93 3.14007 0.00001 -0.00003 0.00016 0.00013 3.14020 D94 -0.00176 0.00001 -0.00010 0.00038 0.00028 -0.00149 D95 -0.00155 0.00001 -0.00004 0.00015 0.00012 -0.00143 D96 3.13981 0.00001 -0.00010 0.00037 0.00027 3.14008 D97 -0.00142 0.00000 0.00003 0.00007 0.00010 -0.00132 D98 3.14150 0.00000 -0.00003 0.00010 0.00007 3.14157 D99 3.13803 0.00000 0.00011 -0.00002 0.00009 3.13812 D100 -0.00223 0.00000 0.00005 0.00001 0.00006 -0.00217 D101 -0.00030 0.00000 -0.00005 0.00009 0.00004 -0.00026 D102 -3.14120 0.00000 -0.00011 0.00012 0.00001 -3.14119 D103 3.13997 0.00000 0.00000 0.00006 0.00007 3.14004 D104 -0.00093 0.00000 -0.00005 0.00009 0.00003 -0.00090 D105 0.00107 -0.00000 0.00003 -0.00013 -0.00010 0.00097 D106 -3.14091 -0.00001 0.00009 -0.00021 -0.00012 -3.14102 D107 -3.14122 -0.00000 0.00009 -0.00016 -0.00007 -3.14128 D108 -0.00001 -0.00001 0.00015 -0.00023 -0.00008 -0.00009 D109 -0.00013 -0.00000 0.00001 0.00001 0.00002 -0.00012 D110 -3.14149 -0.00001 0.00008 -0.00021 -0.00013 3.14157 D111 -3.14134 0.00000 -0.00004 0.00008 0.00004 -3.14130 D112 0.00049 -0.00000 0.00002 -0.00014 -0.00011 0.00038 Item Value Threshold Converged? Maximum Force 0.006522 0.000002 NO RMS Force 0.000514 0.000001 NO Maximum Displacement 0.083847 0.000006 NO RMS Displacement 0.012651 0.000004 NO Predicted change in Energy=-4.662974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.686643 5.297843 7.294785 2 9 0 -1.143438 7.897792 3.777957 3 9 0 3.809962 9.714402 3.895580 4 8 0 3.132067 5.683041 4.876942 5 1 0 3.381269 5.427447 3.963660 6 7 0 5.367923 7.370934 0.979161 7 7 0 4.521871 5.984177 2.534097 8 7 0 5.013312 7.102963 3.118446 9 7 0 2.008618 7.554859 8.466075 10 7 0 -0.416714 9.351528 15.456069 11 6 0 4.754318 6.195256 1.253058 12 6 0 5.507862 7.915110 2.175844 13 6 0 4.927791 7.270389 4.560748 14 6 0 3.519973 6.996245 5.051706 15 6 0 2.374036 8.047903 4.903856 16 6 0 1.033192 7.528676 4.546735 17 6 0 0.074280 8.362486 4.111245 18 6 0 0.267717 9.794557 4.223912 19 6 0 1.544744 10.219028 4.196217 20 6 0 2.581353 9.400709 4.364706 21 6 0 3.020573 7.627789 6.280693 22 6 0 2.268244 6.941033 7.350437 23 6 0 1.053693 5.498870 8.875749 24 6 0 1.317644 6.752385 9.347639 25 6 0 0.939487 7.295758 10.665379 26 6 0 0.272887 6.512172 11.614459 27 6 0 -0.077902 7.036125 12.845793 28 6 0 0.237404 8.364364 13.149696 29 6 0 0.904473 9.157306 12.211924 30 6 0 1.249617 8.622167 10.982730 31 6 0 -0.123405 8.911985 14.424357 32 1 0 4.471609 5.476255 0.497746 33 1 0 5.953053 8.872455 2.401945 34 1 0 0.831431 6.471612 4.652287 35 1 0 -0.585182 10.412162 4.498054 36 1 0 3.625304 8.432956 6.683452 37 1 0 0.532668 4.687502 9.360777 38 1 0 0.023756 5.480479 11.397067 39 1 0 -0.593799 6.420874 13.573362 40 1 0 1.149145 10.186280 12.447820 41 1 0 1.766355 9.229998 10.251181 42 1 0 5.261844 8.273626 4.805569 43 1 0 5.589322 6.546497 5.042084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.209334 0.000000 3 F 5.963981 5.277317 0.000000 4 O 2.843166 4.938910 4.204103 0.000000 5 H 3.739646 5.158495 4.308874 0.980569 0.000000 6 N 7.598462 7.106945 4.052725 4.800076 4.078133 7 N 5.583343 6.107768 4.034232 2.740650 1.911693 8 N 5.636221 6.242778 2.978524 2.940675 2.487027 9 N 2.563144 5.659638 5.366366 4.200918 5.165442 10 N 9.352167 11.790664 12.314275 11.746045 12.723936 11 C 6.835089 6.637565 4.501013 4.003324 3.134032 12 C 6.903286 6.841554 3.012940 4.233493 3.729229 13 C 4.676637 6.153553 2.768608 2.417493 2.478846 14 C 3.358135 4.917583 2.968013 1.380405 1.914213 15 C 3.708353 3.696322 2.419860 2.483527 2.960622 16 C 3.599359 2.337731 3.593307 2.814370 3.204467 17 C 4.703900 1.345309 3.978632 4.137122 4.424072 18 C 5.627081 2.405817 3.558332 5.053268 5.369692 19 C 5.817157 3.576227 2.340138 4.853675 5.136746 20 C 5.120486 4.059200 1.352021 3.792984 4.072778 21 C 2.869913 4.865755 3.265862 2.401039 3.215625 22 C 1.743969 5.031657 4.690896 2.906356 3.872987 23 C 1.714784 6.047287 7.083065 4.510433 5.436113 24 C 2.542845 6.195986 6.686565 4.941939 5.916185 25 C 3.988836 7.220638 7.740778 6.396426 7.373325 26 C 4.704560 8.083111 9.074485 7.365901 8.329069 27 C 6.078564 9.170795 10.119040 8.696972 9.666747 28 C 6.766375 9.484403 10.011216 9.165534 10.143600 29 C 6.299643 8.769954 8.826879 8.416332 9.385107 30 C 4.984282 7.626283 7.614200 7.032974 8.001096 31 C 8.195675 10.743132 11.268114 10.591379 11.569396 32 H 7.347625 6.939191 5.472197 4.584156 3.633700 33 H 7.410802 7.294077 2.744569 4.925031 4.573960 34 H 3.015280 2.588155 4.467655 2.442384 2.840100 35 H 6.256128 2.674368 4.490783 6.027112 6.392628 36 H 3.736450 5.609741 3.073831 3.326979 4.060777 37 H 2.443869 6.654559 8.116573 5.277570 6.147432 38 H 4.430267 8.078154 9.409238 7.225970 8.156669 39 H 6.773636 9.921358 11.131033 9.489689 10.446743 40 H 7.123166 9.255249 8.969026 9.029359 9.980473 41 H 4.920211 7.221101 6.693627 6.582439 7.523315 42 H 5.275750 6.498066 2.238722 3.354426 3.513703 43 H 4.675971 6.982411 3.810015 2.609776 2.700142 6 7 8 9 10 6 N 0.000000 7 N 2.248716 0.000000 8 N 2.184971 1.354496 0.000000 9 N 8.208083 6.631127 6.150571 0.000000 10 N 15.715140 14.237487 13.665949 7.613821 0.000000 11 C 1.354160 1.318957 2.090618 7.836772 15.441086 12 C 1.322029 2.197504 1.338903 7.207044 14.612606 13 C 3.609929 2.434424 1.454503 4.884063 12.312713 14 C 4.487865 2.892479 2.445188 3.775468 11.370823 15 C 4.982457 3.806300 3.323609 3.614696 10.992585 16 C 5.616259 4.313591 4.250011 4.038980 11.155204 17 C 6.230232 5.284394 5.192888 4.833059 11.398434 18 C 6.512639 5.955862 5.566633 5.103227 11.261708 19 C 5.751329 5.436901 4.785647 5.054173 11.462292 20 C 4.831860 4.334677 3.570326 4.533918 11.489524 21 C 5.803642 4.358019 3.774421 2.409412 9.948555 22 C 7.098308 5.402919 5.046916 1.299553 8.872472 23 C 9.190935 7.244330 7.169255 2.303650 7.765674 24 C 9.317660 7.568459 7.251463 1.377885 6.861229 25 C 10.650799 8.981729 8.578427 2.459088 5.386667 26 C 11.823977 10.039204 9.746943 3.743298 4.826537 27 C 13.060860 11.339999 10.979354 4.878994 3.505627 28 C 13.245038 11.692428 11.181520 5.072357 2.592628 29 C 12.218366 10.808082 10.187945 4.221179 3.508238 30 C 10.890245 9.436421 8.849878 2.837038 4.829015 31 C 14.604890 13.096905 12.549185 6.472128 1.159163 32 H 2.150569 2.099342 3.131723 8.595416 16.206938 33 H 2.149711 3.226127 2.127814 7.353115 14.533189 34 H 5.905963 4.282951 4.498823 4.135719 11.250488 35 H 7.554544 7.038903 6.648101 5.535085 11.010514 36 H 6.058345 4.900765 4.050274 2.561732 9.702602 37 H 10.041513 8.012407 8.054645 3.346738 7.733502 38 H 11.860299 9.951833 9.801208 4.102858 5.626237 39 H 13.966339 12.174816 11.883190 5.843191 3.487790 40 H 12.540112 11.283388 10.558212 4.849471 3.492604 41 H 10.119178 8.813716 8.120524 2.459956 5.645478 42 H 3.932874 3.308885 2.068479 4.949687 12.117798 43 H 4.151632 2.783101 2.083704 5.055883 12.344706 11 12 13 14 15 11 C 0.000000 12 C 2.092191 0.000000 13 C 3.482358 2.537698 0.000000 14 C 4.073686 3.614775 1.515964 0.000000 15 C 4.735649 4.156988 2.691453 1.562375 0.000000 16 C 5.145201 5.078693 3.903179 2.592789 1.481551 17 C 5.896514 5.785304 4.995128 3.824118 2.452768 18 C 6.473834 5.931781 5.310478 4.369549 2.819521 19 C 5.929106 5.009616 4.502485 3.875529 2.429457 20 C 4.967802 3.944943 3.175290 2.671034 1.470968 21 C 5.507734 4.808216 2.592957 1.469236 1.578033 22 C 6.626823 6.182262 3.868337 2.618021 2.687399 23 C 8.502058 8.400390 6.063509 4.790404 4.900695 24 C 8.811547 8.387163 6.017958 4.833711 4.747794 25 C 10.215470 9.660530 7.292032 6.185624 5.984882 26 C 11.293462 10.883963 8.485156 7.338094 7.197603 27 C 12.587650 12.075644 9.682655 8.584526 8.373175 28 C 12.908816 12.182158 9.847159 8.844458 8.524038 29 C 11.987151 11.111126 8.848053 7.923367 7.536461 30 C 10.622587 9.807845 7.523173 6.555546 6.208608 31 C 14.305800 13.517803 11.202687 10.236740 9.880475 32 H 1.080454 3.136534 4.464863 4.894336 5.516066 33 H 3.150287 1.079735 2.877188 4.057250 4.443963 34 H 5.198094 5.485022 4.174517 2.768219 2.219823 35 H 7.538073 6.982343 6.345671 5.369107 3.809378 36 H 5.980899 4.912303 2.748438 2.176655 2.209276 37 H 9.264489 9.316290 7.002049 5.729081 5.877676 38 H 11.215616 11.001536 8.601662 7.401667 7.367311 39 H 13.432913 13.014085 10.603624 9.480126 9.306751 40 H 12.419672 11.387279 9.218812 8.396407 7.936272 41 H 9.955089 8.996603 6.798218 5.924471 5.510037 42 H 4.146992 2.665429 1.085364 2.174028 2.898283 43 H 3.895808 3.177273 1.092395 2.117681 3.551253 16 17 18 19 20 16 C 0.000000 17 C 1.343281 0.000000 18 C 2.413376 1.449462 0.000000 19 C 2.760896 2.369860 1.346009 0.000000 20 C 2.436072 2.725356 2.351138 1.331388 0.000000 21 C 2.639340 3.731880 4.062444 3.638356 2.647105 22 C 3.119522 4.162496 4.681866 4.606280 3.881061 23 C 4.781306 5.644470 6.380460 6.664761 6.156915 24 C 4.871573 5.617669 6.050599 6.213401 5.782751 25 C 6.123793 6.696504 6.941742 7.124740 6.842882 26 C 7.180812 7.730545 8.086672 8.389799 8.138279 27 C 8.387580 8.835990 9.058986 9.358367 9.197377 28 C 8.680011 9.039923 9.039690 9.236542 9.151184 29 C 7.837354 8.181806 8.038649 8.111027 8.028076 30 C 6.531814 6.976114 6.929664 6.978097 6.795432 31 C 10.040850 10.329632 10.246023 10.445379 10.428382 32 H 5.694686 6.381552 7.085531 6.688731 5.824755 33 H 5.532712 6.143432 6.040934 4.946298 3.936984 34 H 1.081311 2.107465 3.397535 3.841868 3.424112 35 H 3.306962 2.187620 1.088129 2.159859 3.326825 36 H 3.478839 4.385315 4.379119 3.702044 2.720839 37 H 5.612289 6.424422 7.248420 7.635100 7.167437 38 H 7.220880 7.835286 8.374063 8.753256 8.447699 39 H 9.238740 9.682347 9.976781 10.340706 10.186283 40 H 8.336873 8.601165 8.280279 8.261146 8.246520 41 H 5.997727 6.427636 6.236394 6.139209 5.945078 42 H 4.301562 5.234577 5.252890 4.239426 2.941038 43 H 4.687042 5.880473 6.287987 5.528254 4.201576 21 22 23 24 25 21 C 0.000000 22 C 1.477155 0.000000 23 C 3.890402 2.425189 0.000000 24 C 3.615586 2.219920 1.365155 0.000000 25 C 4.864837 3.588909 2.538627 1.474685 0.000000 26 C 6.102741 4.727288 3.022743 2.507527 1.399684 27 C 7.283623 5.975984 4.405101 3.776922 2.420061 28 C 7.447938 6.307265 5.209991 4.268610 2.794042 29 C 6.480494 5.514145 4.953432 3.762776 2.420411 30 C 5.121937 4.130057 3.772631 2.484801 1.398662 31 C 8.823436 7.723016 6.619816 5.702066 4.227510 32 H 6.338538 7.345730 9.048402 9.481382 10.916374 33 H 5.019294 6.464966 8.791754 8.615357 9.793169 34 H 2.963241 3.092701 4.339729 4.728802 6.070269 35 H 4.892035 5.322299 6.781634 6.366569 7.076192 36 H 1.084531 2.124221 4.475288 3.904805 4.935846 37 H 4.931722 3.483115 1.079369 2.209095 2.944569 38 H 6.306278 4.852438 2.723629 2.737160 2.160826 39 H 8.228205 6.869254 5.062795 4.649758 3.401875 40 H 6.934088 6.145513 5.894117 4.629379 3.402377 41 H 4.461492 3.729017 4.039928 2.675126 2.143958 42 H 2.759780 4.148951 6.478747 6.204941 7.346861 43 H 3.049888 4.063707 6.030459 6.068561 7.335108 26 27 28 29 30 26 C 0.000000 27 C 1.383389 0.000000 28 C 2.405998 1.398568 0.000000 29 C 2.784349 2.422036 1.397553 0.000000 30 C 2.409391 2.783674 2.405572 1.384346 0.000000 31 C 3.716406 2.452098 1.433469 2.451852 3.716716 32 H 11.928273 13.251623 13.650696 12.786577 11.411086 33 H 11.077258 12.199118 12.183634 11.036529 9.788505 34 H 6.984658 8.263117 8.725900 8.022867 6.698827 35 H 8.160234 9.018853 8.928664 7.955974 6.972919 36 H 6.264418 7.323886 7.300334 6.204160 4.915636 37 H 2.911355 4.246665 5.287949 5.314737 4.315824 38 H 1.083382 2.128187 3.381442 3.867650 3.397737 39 H 2.144011 1.083531 2.155816 3.403879 3.867201 40 H 3.867995 3.404042 2.154827 1.083650 2.145467 41 H 3.387559 3.866054 3.389455 2.143044 1.082424 42 H 8.622841 9.730853 9.740517 8.638383 7.374060 43 H 8.453507 9.656865 9.883372 8.953812 7.644131 31 32 33 34 35 31 C 0.000000 32 H 15.062167 0.000000 33 H 13.470831 4.165912 0.000000 34 H 10.117336 5.612650 6.087619 0.000000 35 H 10.049640 8.120145 7.036539 4.190288 0.000000 36 H 8.614168 6.908058 4.893146 3.972182 5.140176 37 H 6.626955 9.730914 9.763183 5.044024 7.593904 38 H 4.578360 11.771941 11.294878 6.864891 8.502275 39 H 2.674153 14.054266 13.178470 9.034347 9.914215 40 H 2.673931 13.267530 11.212639 8.641183 8.139883 41 H 4.592137 10.795298 8.903189 6.311132 6.326588 42 H 11.042168 5.196835 2.571726 4.785322 6.233427 43 H 11.236451 4.800594 3.537331 4.774419 7.305055 36 37 38 39 40 36 H 0.000000 37 H 5.546250 0.000000 38 H 6.626192 2.243720 0.000000 39 H 8.325873 4.692481 2.449894 0.000000 40 H 6.514096 6.336122 4.951277 4.299183 0.000000 41 H 4.101177 4.790519 4.290525 4.949585 2.473994 42 H 2.496016 7.481665 8.870573 10.704926 8.886874 43 H 3.179652 6.904834 8.514560 10.537053 9.370599 41 42 43 41 H 0.000000 42 H 6.541236 0.000000 43 H 6.996495 1.773741 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3190118 0.0637050 0.0615505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.4157601936 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.011877 -0.007435 0.004614 Rot= 1.000000 0.000149 -0.000023 -0.000449 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= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1777. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1688 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1777. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2868 1864. Error on total polarization charges = 0.01005 SCF Done: E(RCAM-B3LYP) = -1754.11887849 A.U. after 11 cycles NFock= 11 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 0.000182603 0.000008288 -0.000079416 2 9 0.000537454 0.000272875 0.000157470 3 9 0.000700022 0.000137286 -0.000174608 4 8 0.000202704 0.000469110 0.000389795 5 1 0.000072762 -0.000157358 -0.000649326 6 7 -0.000270659 -0.000207942 0.001100506 7 7 -0.000157492 -0.000042902 -0.000119322 8 7 -0.000254907 0.000186232 0.001075189 9 7 -0.000098868 -0.000337517 -0.000274499 10 7 0.001082507 -0.001419592 -0.003630652 11 6 0.000133620 0.000031570 -0.000506274 12 6 0.000392085 0.000029654 -0.000923138 13 6 0.000123737 -0.000115281 -0.000298218 14 6 -0.000256155 -0.000334297 0.000033082 15 6 -0.000398231 0.000539739 -0.000373828 16 6 0.000426904 -0.000423862 0.000126372 17 6 -0.000833508 0.000267471 -0.000236417 18 6 0.000340605 -0.000910525 0.000081034 19 6 0.000178219 0.000690277 -0.000154417 20 6 -0.000859221 -0.000413704 0.000309088 21 6 0.000252489 -0.000143858 0.000150946 22 6 -0.000120474 0.000109893 0.000297372 23 6 0.000032077 0.000115299 -0.000124160 24 6 0.000033322 0.000112067 0.000137359 25 6 -0.000013147 -0.000120521 0.000014858 26 6 0.000076092 0.000401000 0.000061259 27 6 0.000210501 0.000106679 -0.000390026 28 6 0.000024355 0.000311297 0.000187697 29 6 -0.000104216 -0.000598518 -0.000224640 30 6 0.000025126 0.000068276 0.000060272 31 6 -0.001204944 0.001333029 0.003840223 32 1 -0.000006169 -0.000049571 -0.000108562 33 1 -0.000088163 0.000189736 -0.000056467 34 1 -0.000108896 -0.000024393 0.000082300 35 1 -0.000116912 0.000082136 -0.000046971 36 1 0.000001256 0.000118663 0.000089871 37 1 -0.000085631 -0.000020212 0.000143957 38 1 -0.000029167 -0.000175468 -0.000114182 39 1 -0.000058658 0.000037149 0.000157561 40 1 -0.000022991 0.000094142 0.000121567 41 1 0.000034056 -0.000061079 -0.000152201 42 1 -0.000095098 0.000080788 -0.000014399 43 1 0.000121011 -0.000236059 0.000033943 ------------------------------------------------------------------- Cartesian Forces: Max 0.003840223 RMS 0.000600147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004043687 RMS 0.000309134 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= -5.10D-05 DEPred=-4.66D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 5.0454D-01 1.3213D-01 Trust test= 1.09D+00 RLast= 4.40D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00509 0.00965 0.01040 0.01100 0.01165 Eigenvalues --- 0.01438 0.01577 0.01631 0.01640 0.01670 Eigenvalues --- 0.01747 0.01803 0.01862 0.01888 0.02029 Eigenvalues --- 0.02090 0.02115 0.02123 0.02166 0.02173 Eigenvalues --- 0.02178 0.02208 0.02209 0.02231 0.02235 Eigenvalues --- 0.02240 0.02267 0.02343 0.02398 0.02493 Eigenvalues --- 0.02515 0.02555 0.02565 0.02591 0.02715 Eigenvalues --- 0.02920 0.03355 0.04585 0.05260 0.05675 Eigenvalues --- 0.06477 0.09164 0.09283 0.11124 0.12612 Eigenvalues --- 0.13050 0.15774 0.15977 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16033 Eigenvalues --- 0.16124 0.17551 0.17988 0.20302 0.20789 Eigenvalues --- 0.21999 0.22651 0.22962 0.23165 0.23417 Eigenvalues --- 0.23630 0.23974 0.24195 0.24501 0.24576 Eigenvalues --- 0.24859 0.24988 0.24997 0.24998 0.25000 Eigenvalues --- 0.28556 0.29659 0.30288 0.30412 0.31282 Eigenvalues --- 0.33076 0.33242 0.33523 0.34404 0.34932 Eigenvalues --- 0.34999 0.35244 0.35250 0.35353 0.35434 Eigenvalues --- 0.35469 0.35478 0.35614 0.35652 0.35796 Eigenvalues --- 0.35912 0.35982 0.36010 0.39788 0.40345 Eigenvalues --- 0.41420 0.42116 0.42749 0.45993 0.46121 Eigenvalues --- 0.47045 0.47748 0.48011 0.48482 0.48760 Eigenvalues --- 0.49959 0.50952 0.51397 0.51991 0.53933 Eigenvalues --- 0.54856 0.55549 0.57039 0.58590 0.59836 Eigenvalues --- 0.62332 0.64915 1.32772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.56556314D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85050 -0.39472 0.05742 -0.51320 Iteration 1 RMS(Cart)= 0.01778493 RMS(Int)= 0.00006850 Iteration 2 RMS(Cart)= 0.00013507 RMS(Int)= 0.00000913 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29562 -0.00005 -0.00050 -0.00009 -0.00059 3.29504 R2 3.24047 0.00016 -0.00046 0.00086 0.00040 3.24087 R3 2.54227 -0.00062 0.00200 -0.00201 -0.00001 2.54226 R4 2.55495 0.00073 -0.00162 0.00224 0.00062 2.55557 R5 1.85301 0.00066 -0.00026 0.00172 0.00146 1.85447 R6 2.60859 -0.00034 -0.00108 -0.00057 -0.00164 2.60694 R7 2.55899 -0.00033 0.00007 -0.00088 -0.00081 2.55818 R8 2.49827 -0.00057 0.00101 -0.00139 -0.00037 2.49790 R9 2.55963 0.00040 -0.00150 0.00182 0.00032 2.55994 R10 2.49247 0.00012 0.00018 0.00015 0.00033 2.49280 R11 2.53016 0.00043 -0.00101 0.00127 0.00027 2.53043 R12 2.74861 -0.00049 0.00106 -0.00207 -0.00101 2.74760 R13 2.45580 -0.00036 0.00054 -0.00090 -0.00036 2.45544 R14 2.60383 -0.00018 -0.00067 -0.00023 -0.00090 2.60293 R15 2.19050 -0.00404 0.00095 -0.00419 -0.00325 2.18725 R16 2.04176 0.00011 -0.00021 0.00053 0.00032 2.04208 R17 2.04040 0.00012 -0.00008 0.00045 0.00037 2.04078 R18 2.86476 -0.00018 -0.00024 -0.00053 -0.00077 2.86399 R19 2.05104 0.00004 0.00002 -0.00008 -0.00006 2.05098 R20 2.06433 0.00024 0.00004 0.00091 0.00095 2.06528 R21 2.95246 -0.00001 0.00473 -0.00071 0.00402 2.95648 R22 2.77645 0.00019 -0.00179 0.00069 -0.00112 2.77534 R23 2.79973 -0.00013 -0.00249 0.00037 -0.00213 2.79760 R24 2.77973 -0.00008 -0.00357 0.00155 -0.00201 2.77772 R25 2.98205 0.00022 0.00289 0.00095 0.00384 2.98589 R26 2.53843 0.00022 -0.00004 0.00052 0.00047 2.53890 R27 2.04338 0.00005 -0.00017 0.00028 0.00011 2.04349 R28 2.73909 -0.00033 -0.00265 -0.00053 -0.00317 2.73591 R29 2.54359 0.00013 0.00341 -0.00087 0.00254 2.54613 R30 2.05627 0.00013 0.00003 0.00047 0.00050 2.05677 R31 2.51596 -0.00001 0.00374 -0.00124 0.00251 2.51846 R32 2.79142 0.00006 -0.00021 0.00026 0.00005 2.79147 R33 2.04947 0.00012 -0.00005 0.00047 0.00041 2.04988 R34 2.57977 -0.00004 0.00032 -0.00021 0.00011 2.57988 R35 2.03971 0.00012 -0.00021 0.00052 0.00031 2.04003 R36 2.78675 -0.00007 0.00024 -0.00037 -0.00012 2.78663 R37 2.64502 -0.00021 0.00015 -0.00065 -0.00051 2.64451 R38 2.64309 -0.00014 -0.00057 -0.00020 -0.00077 2.64232 R39 2.61423 -0.00001 0.00044 -0.00020 0.00024 2.61446 R40 2.04730 0.00020 -0.00027 0.00081 0.00055 2.04784 R41 2.64291 -0.00011 -0.00022 -0.00021 -0.00043 2.64248 R42 2.04758 0.00011 -0.00021 0.00048 0.00027 2.04785 R43 2.64099 -0.00010 -0.00007 -0.00025 -0.00032 2.64068 R44 2.70886 0.00018 -0.00014 0.00064 0.00050 2.70936 R45 2.61603 0.00003 0.00057 -0.00011 0.00047 2.61650 R46 2.04780 0.00011 -0.00030 0.00050 0.00020 2.04801 R47 2.04548 0.00008 0.00004 0.00029 0.00033 2.04582 A1 1.55401 -0.00008 -0.00076 0.00015 -0.00061 1.55341 A2 1.86970 0.00003 -0.00046 0.00074 0.00028 1.86998 A3 1.79492 0.00061 -0.00288 0.00420 0.00132 1.79624 A4 1.79557 0.00009 -0.00142 0.00204 0.00062 1.79619 A5 1.90849 -0.00022 0.00064 -0.00098 -0.00035 1.90815 A6 2.09617 -0.00002 0.00185 -0.00101 0.00084 2.09702 A7 2.27838 0.00025 -0.00250 0.00200 -0.00050 2.27788 A8 1.95449 0.00020 -0.00065 0.00108 0.00044 1.95493 A9 1.99901 -0.00030 0.00235 -0.00340 -0.00105 1.99796 A10 2.15906 0.00010 -0.00119 0.00134 0.00015 2.15921 A11 2.12511 0.00020 -0.00116 0.00206 0.00090 2.12601 A12 1.92675 -0.00018 0.00131 -0.00184 -0.00053 1.92621 A13 2.21200 0.00002 -0.00114 0.00056 -0.00059 2.21141 A14 2.14444 0.00016 -0.00016 0.00130 0.00112 2.14556 A15 1.93363 -0.00043 0.00204 -0.00401 -0.00198 1.93166 A16 1.88807 0.00015 -0.00223 0.00179 -0.00044 1.88763 A17 1.90185 0.00010 0.00168 -0.00092 0.00075 1.90261 A18 1.96051 0.00004 -0.00170 0.00090 -0.00081 1.95971 A19 1.87532 0.00014 0.00105 0.00038 0.00142 1.87675 A20 1.90366 0.00001 -0.00072 0.00186 0.00114 1.90480 A21 1.97360 -0.00016 0.00244 -0.00314 -0.00071 1.97288 A22 2.00673 0.00013 0.00117 -0.00182 -0.00065 2.00608 A23 2.00348 0.00021 -0.00048 0.00348 0.00300 2.00648 A24 2.12794 -0.00006 -0.00410 0.00271 -0.00139 2.12654 A25 2.10462 -0.00004 -0.00067 0.00050 -0.00017 2.10445 A26 2.03836 -0.00009 -0.00034 -0.00194 -0.00227 2.03609 A27 2.15359 -0.00010 -0.00072 0.00073 0.00001 2.15360 A28 1.94069 0.00019 0.00188 0.00075 0.00261 1.94330 A29 2.08038 -0.00003 -0.00083 -0.00036 -0.00118 2.07919 A30 2.10237 -0.00012 -0.00005 0.00020 0.00016 2.10253 A31 2.10211 -0.00025 -0.00176 -0.00038 -0.00219 2.09992 A32 2.08053 0.00019 0.00112 0.00067 0.00182 2.08234 A33 2.10047 0.00005 0.00063 -0.00030 0.00035 2.10083 A34 2.10838 0.00009 -0.00186 0.00107 -0.00076 2.10762 A35 2.07297 -0.00006 -0.00068 -0.00028 -0.00095 2.07202 A36 2.08611 -0.00002 0.00241 -0.00093 0.00146 2.08757 A37 2.02260 0.00044 0.00535 0.00107 0.00640 2.02900 A38 2.06662 -0.00022 -0.00195 -0.00046 -0.00242 2.06419 A39 2.17711 -0.00020 -0.00260 -0.00012 -0.00273 2.17438 A40 2.14392 -0.00053 -0.00898 0.00018 -0.00881 2.13511 A41 2.05854 -0.00018 -0.00255 0.00105 -0.00150 2.05704 A42 2.11883 -0.00002 -0.00286 -0.00040 -0.00327 2.11556 A43 2.09661 0.00021 0.00612 -0.00058 0.00552 2.10212 A44 2.18835 0.00007 0.00041 0.00058 0.00100 2.18935 A45 2.02665 0.00004 -0.00036 0.00130 0.00094 2.02759 A46 2.14953 0.00011 -0.00190 0.00031 -0.00159 2.14794 A47 1.93352 -0.00003 -0.00222 0.00003 -0.00220 1.93132 A48 1.93929 -0.00009 0.00147 -0.00124 0.00022 1.93950 A49 1.98866 -0.00000 0.00092 -0.00056 0.00036 1.98902 A50 2.19542 0.00015 -0.00056 0.00113 0.00058 2.19600 A51 2.09885 -0.00015 -0.00039 -0.00054 -0.00094 2.09792 A52 1.93368 -0.00002 0.00076 -0.00027 0.00049 1.93417 A53 2.09942 0.00013 -0.00171 0.00153 -0.00018 2.09924 A54 2.25008 -0.00011 0.00095 -0.00126 -0.00031 2.24977 A55 1.99388 -0.00010 -0.00027 -0.00041 -0.00068 1.99320 A56 2.07797 -0.00006 0.00004 -0.00031 -0.00027 2.07770 A57 2.21134 0.00016 0.00023 0.00071 0.00094 2.21228 A58 2.11970 0.00014 0.00012 0.00064 0.00076 2.12046 A59 2.08900 -0.00007 0.00004 -0.00034 -0.00031 2.08869 A60 2.07449 -0.00007 -0.00015 -0.00030 -0.00045 2.07404 A61 2.10862 0.00006 0.00007 0.00026 0.00033 2.10895 A62 2.10201 -0.00011 0.00023 -0.00084 -0.00061 2.10140 A63 2.07256 0.00005 -0.00031 0.00058 0.00028 2.07284 A64 2.08972 0.00014 -0.00020 0.00082 0.00061 2.09033 A65 2.09826 0.00006 -0.00018 0.00073 0.00055 2.09881 A66 2.09520 -0.00020 0.00039 -0.00155 -0.00117 2.09404 A67 2.09514 -0.00031 0.00034 -0.00171 -0.00137 2.09377 A68 2.09358 0.00005 0.00008 0.00030 0.00038 2.09396 A69 2.09446 0.00025 -0.00042 0.00141 0.00099 2.09545 A70 2.08918 0.00024 -0.00043 0.00148 0.00105 2.09023 A71 2.09492 -0.00023 0.00052 -0.00172 -0.00120 2.09372 A72 2.09909 -0.00001 -0.00009 0.00025 0.00015 2.09924 A73 2.10922 -0.00007 0.00037 -0.00054 -0.00017 2.10905 A74 2.07721 -0.00011 0.00038 -0.00107 -0.00069 2.07652 A75 2.09676 0.00018 -0.00075 0.00161 0.00086 2.09762 A76 3.13835 0.00029 -0.00645 0.02255 0.01610 3.15446 A77 3.14156 0.00001 0.00038 0.00052 0.00090 3.14247 D1 0.00934 0.00004 0.00088 -0.00064 0.00024 0.00959 D2 3.12689 0.00003 -0.00092 0.00100 0.00008 3.12697 D3 -0.00838 -0.00005 -0.00028 -0.00005 -0.00033 -0.00870 D4 3.13732 -0.00001 -0.00009 0.00018 0.00009 3.13740 D5 -0.81039 -0.00001 -0.00525 -0.00071 -0.00596 -0.81635 D6 1.74409 -0.00017 -0.00746 -0.00305 -0.01051 1.73358 D7 2.96457 0.00000 -0.00673 -0.00201 -0.00875 2.95582 D8 -0.00878 0.00004 -0.00017 0.00192 0.00174 -0.00704 D9 3.13375 0.00000 -0.00084 0.00095 0.00012 3.13387 D10 0.00806 -0.00002 0.00100 -0.00212 -0.00112 0.00694 D11 -3.13585 0.00008 -0.00240 0.00526 0.00286 -3.13300 D12 -0.00038 0.00003 0.00129 -0.00049 0.00081 0.00043 D13 3.12526 0.00003 0.00057 -0.00005 0.00052 3.12578 D14 0.00580 -0.00005 -0.00068 -0.00093 -0.00161 0.00419 D15 -3.13671 -0.00001 -0.00004 0.00001 -0.00002 -3.13673 D16 -0.00512 -0.00001 -0.00151 0.00174 0.00023 -0.00489 D17 3.13868 -0.00011 0.00173 -0.00530 -0.00357 3.13512 D18 -3.12855 0.00000 -0.00074 0.00128 0.00053 -3.12802 D19 0.01525 -0.00009 0.00250 -0.00576 -0.00326 0.01199 D20 -0.86504 -0.00003 0.00970 -0.00191 0.00778 -0.85726 D21 -3.02107 0.00009 0.01201 -0.00165 0.01036 -3.01071 D22 1.19462 -0.00006 0.01320 -0.00438 0.00882 1.20344 D23 2.25674 -0.00005 0.00885 -0.00141 0.00744 2.26418 D24 0.10071 0.00008 0.01116 -0.00115 0.01001 0.11072 D25 -1.96678 -0.00007 0.01235 -0.00388 0.00847 -1.95831 D26 -0.00756 -0.00002 -0.00122 0.00113 -0.00009 -0.00765 D27 -3.12657 -0.00002 0.00047 -0.00043 0.00004 -3.12653 D28 0.00087 -0.00001 0.00101 -0.00118 -0.00017 0.00070 D29 -3.13961 -0.00000 0.00082 -0.00084 -0.00002 -3.13963 D30 1.14193 -0.00003 0.00943 -0.00263 0.00680 1.14873 D31 -1.36660 0.00008 0.00960 0.00181 0.01141 -1.35519 D32 -2.67373 0.00005 0.01118 -0.00016 0.01102 -2.66271 D33 -3.02749 -0.00012 0.00683 -0.00255 0.00428 -3.02321 D34 0.74716 -0.00001 0.00701 0.00189 0.00889 0.75606 D35 -0.55996 -0.00004 0.00858 -0.00008 0.00851 -0.55146 D36 -0.93383 0.00001 0.00561 0.00054 0.00615 -0.92768 D37 2.84082 0.00012 0.00579 0.00498 0.01076 2.85158 D38 1.53370 0.00009 0.00736 0.00300 0.01037 1.54407 D39 -0.03951 0.00019 0.00059 0.00428 0.00485 -0.03466 D40 -2.56798 0.00013 -0.00157 0.00495 0.00339 -2.56460 D41 2.45806 -0.00002 0.00077 -0.00063 0.00013 2.45819 D42 -0.07042 -0.00008 -0.00139 0.00004 -0.00133 -0.07175 D43 0.09929 -0.00002 -0.00336 0.00327 -0.00009 0.09919 D44 2.66789 0.00001 0.00017 0.00421 0.00438 2.67227 D45 -2.35753 0.00003 -0.00618 0.00315 -0.00303 -2.36056 D46 0.21108 0.00006 -0.00265 0.00409 0.00144 0.21251 D47 -2.88151 0.00007 0.00464 0.00224 0.00689 -2.87461 D48 0.27306 0.00009 0.00498 0.00355 0.00852 0.28158 D49 -0.28126 0.00004 0.00576 0.00178 0.00754 -0.27371 D50 2.87331 0.00006 0.00610 0.00309 0.00917 2.88248 D51 2.28582 0.00008 0.00742 0.00281 0.01024 2.29606 D52 -0.84280 0.00009 0.00775 0.00412 0.01186 -0.83093 D53 0.07653 -0.00003 -0.00773 -0.00396 -0.01169 0.06484 D54 3.07470 -0.00001 -0.00264 -0.00343 -0.00607 3.06863 D55 -2.48159 -0.00001 -0.00916 -0.00249 -0.01165 -2.49324 D56 0.51658 0.00001 -0.00407 -0.00196 -0.00602 0.51055 D57 1.24275 -0.00008 -0.01056 -0.00334 -0.01390 1.22886 D58 -2.04226 -0.00006 -0.00547 -0.00281 -0.00827 -2.05054 D59 -0.20071 -0.00009 -0.00259 -0.00251 -0.00509 -0.20580 D60 -2.55842 -0.00004 0.00012 -0.00083 -0.00072 -2.55914 D61 2.31258 0.00005 -0.00018 -0.00122 -0.00141 2.31117 D62 -0.04514 0.00011 0.00253 0.00046 0.00297 -0.04217 D63 3.13512 0.00003 0.00172 -0.00081 0.00087 3.13600 D64 -0.19840 0.00005 0.00090 -0.00163 -0.00076 -0.19916 D65 -0.01959 0.00002 0.00139 -0.00213 -0.00076 -0.02035 D66 2.93007 0.00003 0.00056 -0.00295 -0.00240 2.92767 D67 -2.83771 0.00006 -0.00798 0.00132 -0.00670 -2.84441 D68 0.49072 -0.00004 -0.01200 -0.00137 -0.01339 0.47733 D69 0.49191 0.00003 -0.00704 0.00197 -0.00511 0.48681 D70 -2.46284 -0.00007 -0.01106 -0.00072 -0.01180 -2.47464 D71 -0.26123 -0.00003 0.00832 -0.00220 0.00609 -0.25514 D72 2.68020 0.00008 0.01279 0.00065 0.01339 2.69359 D73 2.73939 0.00004 0.00300 0.00296 0.00596 2.74535 D74 -0.25373 0.00003 -0.00232 0.00229 -0.00003 -0.25376 D75 -0.11526 0.00008 0.01132 0.00206 0.01339 -0.10187 D76 3.00089 0.00007 0.00943 0.00380 0.01323 3.01412 D77 1.21979 0.00005 0.01255 0.00169 0.01424 1.23404 D78 -1.94724 0.00004 0.01066 0.00343 0.01409 -1.93315 D79 -2.70788 0.00002 0.00843 0.00049 0.00892 -2.69896 D80 0.40827 0.00001 0.00654 0.00223 0.00877 0.41703 D81 0.00618 0.00004 -0.00033 0.00069 0.00036 0.00653 D82 -3.13663 0.00003 -0.00013 0.00032 0.00019 -3.13644 D83 -3.13997 0.00001 -0.00054 0.00044 -0.00010 -3.14007 D84 0.00041 -0.00000 -0.00034 0.00007 -0.00027 0.00014 D85 -3.10746 -0.00004 -0.00473 -0.00221 -0.00693 -3.11439 D86 0.03410 -0.00003 -0.00479 -0.00193 -0.00672 0.02738 D87 0.03540 -0.00002 -0.00494 -0.00182 -0.00676 0.02864 D88 -3.10623 -0.00002 -0.00500 -0.00155 -0.00655 -3.11278 D89 -3.13947 -0.00000 -0.00020 -0.00016 -0.00036 -3.13983 D90 0.00431 -0.00001 -0.00041 -0.00024 -0.00065 0.00366 D91 0.00216 -0.00001 -0.00014 -0.00043 -0.00057 0.00158 D92 -3.13725 -0.00001 -0.00035 -0.00051 -0.00086 -3.13810 D93 3.14020 0.00000 0.00010 0.00010 0.00020 3.14040 D94 -0.00149 0.00000 0.00018 0.00021 0.00039 -0.00110 D95 -0.00143 0.00001 0.00004 0.00037 0.00041 -0.00102 D96 3.14008 0.00001 0.00012 0.00047 0.00059 3.14067 D97 -0.00132 0.00000 0.00013 0.00019 0.00033 -0.00100 D98 3.14157 0.00000 -0.00000 0.00009 0.00008 -3.14153 D99 3.13812 0.00001 0.00034 0.00027 0.00061 3.13872 D100 -0.00217 0.00000 0.00020 0.00016 0.00036 -0.00181 D101 -0.00026 0.00000 -0.00003 0.00012 0.00009 -0.00017 D102 -3.14119 0.00000 -0.00020 0.00013 -0.00007 -3.14126 D103 3.14004 0.00000 0.00010 0.00023 0.00033 3.14037 D104 -0.00090 0.00000 -0.00007 0.00024 0.00017 -0.00072 D105 0.00097 -0.00000 -0.00006 -0.00019 -0.00025 0.00073 D106 -3.14102 -0.00000 0.00004 -0.00026 -0.00022 -3.14125 D107 -3.14128 -0.00000 0.00011 -0.00019 -0.00009 -3.14137 D108 -0.00009 -0.00000 0.00021 -0.00027 -0.00006 -0.00016 D109 -0.00012 0.00000 0.00006 -0.00006 -0.00000 -0.00012 D110 3.14157 -0.00000 -0.00002 -0.00017 -0.00019 3.14138 D111 -3.14130 0.00000 -0.00004 0.00002 -0.00003 -3.14133 D112 0.00038 -0.00000 -0.00012 -0.00009 -0.00021 0.00017 Item Value Threshold Converged? Maximum Force 0.004044 0.000002 NO RMS Force 0.000309 0.000001 NO Maximum Displacement 0.087079 0.000006 NO RMS Displacement 0.017780 0.000004 NO Predicted change in Energy=-3.291490D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708689 5.280677 7.307047 2 9 0 -1.136267 7.892536 3.789244 3 9 0 3.820797 9.708592 3.917709 4 8 0 3.136294 5.674074 4.873038 5 1 0 3.376339 5.425307 3.954602 6 7 0 5.348928 7.400131 0.977025 7 7 0 4.497349 6.003697 2.518821 8 7 0 5.005938 7.108857 3.114696 9 7 0 2.013902 7.545275 8.467852 10 7 0 -0.430046 9.386194 15.434974 11 6 0 4.724527 6.227891 1.238882 12 6 0 5.503883 7.927365 2.179210 13 6 0 4.932115 7.259261 4.558979 14 6 0 3.526359 6.984826 5.054406 15 6 0 2.380136 8.040014 4.911516 16 6 0 1.039549 7.520769 4.558143 17 6 0 0.082999 8.355731 4.118917 18 6 0 0.278459 9.786349 4.224760 19 6 0 1.555029 10.216735 4.202318 20 6 0 2.588145 9.392878 4.375683 21 6 0 3.032257 7.613760 6.286163 22 6 0 2.280383 6.927213 7.356396 23 6 0 1.069504 5.486896 8.885058 24 6 0 1.324976 6.744237 9.351580 25 6 0 0.940189 7.293188 10.665008 26 6 0 0.267942 6.514943 11.614104 27 6 0 -0.088455 7.044570 12.841534 28 6 0 0.226193 8.373507 13.141996 29 6 0 0.898484 9.160901 12.203529 30 6 0 1.249580 8.620347 10.978120 31 6 0 -0.140670 8.926787 14.412777 32 1 0 4.428692 5.522336 0.475721 33 1 0 5.959376 8.878166 2.413212 34 1 0 0.834369 6.464974 4.670207 35 1 0 -0.577817 10.405757 4.485001 36 1 0 3.637761 8.418891 6.688423 37 1 0 0.551511 4.675040 9.372879 38 1 0 0.018461 5.482472 11.399378 39 1 0 -0.608806 6.433387 13.569573 40 1 0 1.142604 10.190769 12.436576 41 1 0 1.770371 9.224236 10.245919 42 1 0 5.269988 8.259005 4.812548 43 1 0 5.594985 6.527454 5.027476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224033 0.000000 3 F 5.962805 5.280819 0.000000 4 O 2.849073 4.934670 4.202206 0.000000 5 H 3.747115 5.145695 4.306441 0.981342 0.000000 6 N 7.603461 7.085816 4.038787 4.801452 4.081299 7 N 5.588068 6.076127 4.017569 2.739245 1.911195 8 N 5.638254 6.228632 2.967829 2.940398 2.489051 9 N 2.563011 5.650976 5.352439 4.205216 5.169132 10 N 9.353750 11.762346 12.280920 11.749600 12.726985 11 C 6.842158 6.604869 4.484207 4.004533 3.136381 12 C 6.906748 6.832643 3.004651 4.235506 3.733464 13 C 4.675163 6.149699 2.765046 2.415869 2.479737 14 C 3.358935 4.915756 2.966087 1.379535 1.914203 15 C 3.715286 3.694094 2.418121 2.484136 2.957161 16 C 3.608633 2.337433 3.596118 2.811723 3.196219 17 C 4.718368 1.345304 3.980182 4.133110 4.411403 18 C 5.643326 2.403675 3.556470 5.049584 5.356168 19 C 5.833320 3.579889 2.339427 4.856546 5.131893 20 C 5.126064 4.057854 1.352348 3.791745 4.066962 21 C 2.870072 4.867127 3.258787 2.402109 3.216193 22 C 1.743659 5.032884 4.683323 2.910328 3.876731 23 C 1.714993 6.051434 7.075796 4.516964 5.443775 24 C 2.543492 6.189983 6.674090 4.948076 5.922418 25 C 3.989572 7.207428 7.723867 6.402446 7.379251 26 C 4.706368 8.068334 9.058514 7.374040 8.337710 27 C 6.080426 9.152099 10.100194 8.704837 9.674935 28 C 6.768309 9.463699 9.989550 9.172311 10.150050 29 C 6.299849 8.749237 8.803107 8.420324 9.388249 30 C 4.984069 7.609331 7.592420 7.036493 8.003823 31 C 8.197905 10.720092 11.245039 10.598361 11.575973 32 H 7.356890 6.896814 5.453582 4.585817 3.635859 33 H 7.413494 7.294729 2.743471 4.928158 4.579323 34 H 3.019921 2.587940 4.472814 2.442442 2.838065 35 H 6.281600 2.666875 4.489506 6.027771 6.381345 36 H 3.735291 5.610137 3.061648 3.328831 4.062471 37 H 2.444078 6.661671 8.110719 5.284670 6.156321 38 H 4.432241 8.065727 9.396447 7.235379 8.167209 39 H 6.776337 9.902635 11.113363 9.499055 10.456829 40 H 7.123308 9.233173 8.942948 9.032300 9.982138 41 H 4.918580 7.204903 6.669715 6.583103 7.522744 42 H 5.270276 6.497812 2.236559 3.352339 3.514516 43 H 4.674847 6.978999 3.807751 2.607157 2.699662 6 7 8 9 10 6 N 0.000000 7 N 2.247743 0.000000 8 N 2.184519 1.354663 0.000000 9 N 8.200972 6.628344 6.148090 0.000000 10 N 15.696282 14.231919 13.657431 7.609380 0.000000 11 C 1.353732 1.319134 2.091404 7.832049 15.429631 12 C 1.321830 2.197486 1.339044 7.202289 14.596403 13 C 3.608875 2.434689 1.453969 4.886415 12.311128 14 C 4.485451 2.886976 2.442747 3.775346 11.365558 15 C 4.970251 3.788690 3.315185 3.609213 10.975085 16 C 5.604437 4.291472 4.240926 4.029365 11.133057 17 C 6.206019 5.251558 5.176725 4.826848 11.374454 18 C 6.476996 5.917577 5.545292 5.102744 11.239706 19 C 5.720965 5.407505 4.769759 5.053914 11.436909 20 C 4.810805 4.310400 3.557044 4.526503 11.463744 21 C 5.796512 4.351054 3.769422 2.408631 9.941318 22 C 7.094787 5.400922 5.045162 1.299364 8.868846 23 C 9.192982 7.248875 7.171007 2.302797 7.768820 24 C 9.314266 7.569607 7.251286 1.377410 6.860592 25 C 10.644502 8.982012 8.577382 2.458435 5.386167 26 C 11.821482 10.043577 9.748911 3.742842 4.830147 27 C 13.055962 11.343343 10.980362 4.878495 3.510814 28 C 13.235422 11.692332 11.179984 5.072425 2.591126 29 C 12.204145 10.803395 10.182776 4.220153 3.501141 30 C 10.877292 9.431575 8.844673 2.835738 4.824025 31 C 14.594034 13.096637 12.547473 6.472472 1.157445 32 H 2.150408 2.100161 3.132803 8.590556 16.196172 33 H 2.149389 3.226647 2.128750 7.348606 14.513755 34 H 5.907229 4.273016 4.498466 4.120735 11.225528 35 H 7.514386 7.000094 6.627639 5.546392 10.998329 36 H 6.048640 4.894655 4.044703 2.562515 9.694579 37 H 10.046477 8.019544 8.057930 3.346029 7.739988 38 H 11.862409 9.959740 9.805917 4.102535 5.632605 39 H 13.964292 12.180993 11.886381 5.843155 3.497248 40 H 12.522066 11.275982 10.550875 4.848564 3.480080 41 H 10.101774 8.804336 8.111600 2.457589 5.638648 42 H 3.931302 3.308258 2.067671 4.946994 12.107719 43 H 4.150695 2.787916 2.084162 5.069152 12.360801 11 12 13 14 15 11 C 0.000000 12 C 2.092802 0.000000 13 C 3.482795 2.537043 0.000000 14 C 4.070231 3.614655 1.515557 0.000000 15 C 4.718919 4.151624 2.691924 1.564502 0.000000 16 C 5.125241 5.074931 3.901340 2.591859 1.480425 17 C 5.862259 5.773382 4.990975 3.822466 2.450454 18 C 6.430055 5.911442 5.306071 4.368718 2.817510 19 C 5.893941 4.992758 4.503174 3.880391 2.433491 20 C 4.941739 3.933669 3.174920 2.672007 1.469906 21 C 5.500860 4.803576 2.591967 1.468646 1.580067 22 C 6.624717 6.180171 3.868783 2.618193 2.688070 23 C 8.507190 8.401667 6.064322 4.791015 4.901551 24 C 8.811323 8.384864 6.020442 4.834219 4.744109 25 C 10.213124 9.655995 7.295218 6.185646 5.977781 26 C 11.295520 10.882428 8.490188 7.339462 7.191098 27 C 12.587823 12.072229 9.687772 8.585442 8.364810 28 C 12.904371 12.175210 9.851671 8.844696 8.514194 29 C 11.977672 11.100373 8.850172 7.921552 7.524967 30 C 10.613757 9.797965 7.524558 6.553551 6.198276 31 C 14.300549 13.509996 11.207637 10.237062 9.869894 32 H 1.080621 3.137208 4.465797 4.890546 5.496504 33 H 3.150851 1.079933 2.877575 4.059583 4.444657 34 H 5.192642 5.490721 4.175499 2.768513 2.219994 35 H 7.490441 6.960329 6.345491 5.373197 3.811579 36 H 5.973194 4.904795 2.748568 2.176917 2.209654 37 H 9.272935 9.319468 7.002965 5.730100 5.879684 38 H 11.222227 11.003584 8.607673 7.404126 7.362804 39 H 13.436242 13.012967 10.610121 9.482181 9.299300 40 H 12.406568 11.373536 9.220123 8.393854 7.923621 41 H 9.941420 8.982916 6.796987 5.920326 5.498187 42 H 4.146570 2.664426 1.085331 2.173078 2.899827 43 H 3.898830 3.175007 1.092899 2.118756 3.554791 16 17 18 19 20 16 C 0.000000 17 C 1.343528 0.000000 18 C 2.413142 1.447784 0.000000 19 C 2.767772 2.374272 1.347355 0.000000 20 C 2.436438 2.723483 2.347817 1.332714 0.000000 21 C 2.639240 3.734381 4.068529 3.646930 2.648099 22 C 3.118044 4.165385 4.689297 4.614684 3.880576 23 C 4.781185 5.649735 6.389791 6.673468 6.156089 24 C 4.864309 5.614284 6.052597 6.214988 5.776716 25 C 6.111911 6.686933 6.937617 7.119797 6.832280 26 C 7.168936 7.720138 8.081127 8.384178 8.127766 27 C 8.373394 8.822278 9.049904 9.348782 9.184191 28 C 8.664366 9.024233 9.028618 9.223944 9.135982 29 C 7.820604 8.165431 8.027226 8.097235 8.011488 30 C 6.516846 6.962729 6.921741 6.968016 6.780909 31 C 10.024152 10.312114 10.232801 10.430381 10.411865 32 H 5.669762 6.339247 7.032890 6.647018 5.794688 33 H 5.536059 6.141187 6.031527 4.938718 3.934643 34 H 1.081370 2.107946 3.396909 3.848893 3.425652 35 H 3.308228 2.184789 1.088393 2.159785 3.325837 36 H 3.477847 4.386648 4.384573 3.708199 2.720131 37 H 5.614093 6.432037 7.259695 7.645400 7.167834 38 H 7.211087 7.827190 8.370550 8.750541 8.439600 39 H 9.225256 9.668966 9.967704 10.331572 10.173824 40 H 8.319208 8.583332 8.267056 8.244621 8.228257 41 H 5.982198 6.414178 6.228654 6.128340 5.929323 42 H 4.301898 5.234056 5.252964 4.243349 2.944283 43 H 4.686037 5.877931 6.287305 5.532895 4.204352 21 22 23 24 25 21 C 0.000000 22 C 1.477180 0.000000 23 C 3.889757 2.424365 0.000000 24 C 3.614922 2.219694 1.365215 0.000000 25 C 4.863516 3.588449 2.539219 1.474619 0.000000 26 C 6.102114 4.727363 3.024413 2.507770 1.399416 27 C 7.282562 5.975944 4.406917 3.777270 2.420163 28 C 7.446721 6.307506 5.212026 4.269555 2.795058 29 C 6.477796 5.513048 4.953767 3.762416 2.420152 30 C 5.119141 4.128697 3.772512 2.484171 1.398253 31 C 8.822322 7.723491 6.622163 5.703277 4.228792 32 H 6.331297 7.343882 9.055515 9.481928 10.914537 33 H 5.016622 6.463457 8.791834 8.612332 9.787569 34 H 2.960023 3.085487 4.333231 4.715287 6.052666 35 H 4.906329 5.339895 6.802158 6.380512 7.084130 36 H 1.084750 2.124563 4.474119 3.904592 4.935313 37 H 4.931328 3.482453 1.079535 2.209135 2.945397 38 H 6.306372 4.852759 2.725163 2.737245 2.160457 39 H 8.227921 6.869850 5.065299 4.650549 3.402227 40 H 6.931042 6.144393 5.894492 4.629152 3.402264 41 H 4.457091 3.726362 4.038671 2.673690 2.143311 42 H 2.755961 4.145187 6.474101 6.201649 7.343789 43 H 3.054820 4.070659 6.036860 6.080941 7.350866 26 27 28 29 30 26 C 0.000000 27 C 1.383513 0.000000 28 C 2.406337 1.398340 0.000000 29 C 2.783182 2.420735 1.397385 0.000000 30 C 2.408488 2.783114 2.406369 1.384592 0.000000 31 C 3.717059 2.452401 1.433734 2.452638 3.718007 32 H 11.931500 13.252741 13.646417 12.776658 11.401965 33 H 11.074008 12.193778 12.175010 11.024648 9.777846 34 H 6.967140 8.243671 8.705376 8.001441 6.678906 35 H 8.165651 9.020459 8.928607 7.956431 6.977654 36 H 6.264425 7.323538 7.299962 6.202467 4.913805 37 H 2.913545 4.249211 5.290627 5.315629 4.316195 38 H 1.083671 2.128707 3.382004 3.866774 3.396965 39 H 2.144574 1.083675 2.155020 3.402548 3.866785 40 H 3.866935 3.402655 2.154035 1.083759 2.145872 41 H 3.386664 3.865669 3.390499 2.143929 1.082600 42 H 8.621100 9.728945 9.738207 8.634237 7.369431 43 H 8.471199 9.676177 9.903397 8.971505 7.659824 31 32 33 34 35 31 C 0.000000 32 H 15.056922 0.000000 33 H 13.461147 4.166349 0.000000 34 H 10.095984 5.603699 6.097805 0.000000 35 H 10.046850 8.061468 7.025719 4.190267 0.000000 36 H 8.613950 6.900238 4.886539 3.968626 5.154978 37 H 6.630010 9.742169 9.764642 5.039742 7.616288 38 H 4.579214 11.780408 11.294972 6.849289 8.508989 39 H 2.673422 14.058996 13.175065 9.015679 9.915147 40 H 2.673914 13.253479 11.197858 8.619341 8.138403 41 H 4.593829 10.780886 8.889253 6.291120 6.332310 42 H 11.040179 5.196654 2.572048 4.786807 6.238001 43 H 11.257816 4.805099 3.534545 4.774412 7.310198 36 37 38 39 40 36 H 0.000000 37 H 5.545057 0.000000 38 H 6.626838 2.245615 0.000000 39 H 8.326210 4.695781 2.451010 0.000000 40 H 6.512036 6.337104 4.950508 4.297562 0.000000 41 H 4.097743 4.789885 4.289575 4.949343 2.475329 42 H 2.491714 7.476994 8.869836 10.704139 8.882162 43 H 3.188575 6.910180 8.531749 10.557618 9.388202 41 42 43 41 H 0.000000 42 H 6.534563 0.000000 43 H 7.009455 1.774848 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3197329 0.0637827 0.0616447 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4300226761 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.023332 -0.014021 0.010857 Rot= 1.000000 0.000301 0.000038 -0.000700 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2226 2141. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3261 1783. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11889939 A.U. after 11 cycles NFock= 11 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 0.000059067 0.000102588 -0.000020772 2 9 0.000464582 0.000234297 0.000072602 3 9 0.000584667 0.000059422 0.000007442 4 8 0.000037536 -0.000138164 0.000267045 5 1 -0.000023230 0.000184695 -0.000118744 6 7 0.000136348 0.000054336 0.000535956 7 7 0.000056811 -0.000293661 0.000033366 8 7 -0.000067101 0.000102840 0.000322581 9 7 0.000074723 -0.000043607 -0.000254530 10 7 -0.000267602 -0.000392883 0.000249843 11 6 -0.000088816 0.000147081 -0.000033474 12 6 0.000100742 0.000015197 -0.000903534 13 6 0.000216866 -0.000016915 -0.000318964 14 6 -0.000193169 0.000087063 0.000122291 15 6 -0.000051240 0.000075079 -0.000035740 16 6 0.000392696 -0.000076376 0.000107457 17 6 -0.000834058 -0.000138739 -0.000225673 18 6 0.000096193 -0.000043228 0.000089264 19 6 0.000206449 -0.000167449 -0.000219597 20 6 -0.000737538 0.000063112 0.000278361 21 6 -0.000028273 -0.000178872 -0.000136526 22 6 -0.000040187 0.000308378 0.000088440 23 6 -0.000044299 -0.000180305 0.000053735 24 6 -0.000091631 -0.000121294 0.000035923 25 6 -0.000077315 -0.000228185 0.000004951 26 6 -0.000083230 -0.000039938 0.000146741 27 6 0.000083980 -0.000150564 -0.000302332 28 6 -0.000253179 -0.000443699 0.000162695 29 6 0.000059274 -0.000066562 -0.000184170 30 6 0.000049558 0.000408150 0.000240741 31 6 0.000525170 0.000896646 -0.000383737 32 1 0.000009578 -0.000001222 0.000037804 33 1 -0.000057216 -0.000015291 0.000008724 34 1 -0.000025120 0.000038798 0.000081858 35 1 -0.000065081 -0.000019395 0.000044146 36 1 0.000047831 -0.000089099 -0.000019068 37 1 -0.000016680 0.000045787 0.000089943 38 1 -0.000007714 -0.000008077 -0.000018159 39 1 -0.000018884 -0.000025514 0.000007753 40 1 0.000009725 0.000058367 0.000016523 41 1 -0.000022268 -0.000029181 0.000031644 42 1 0.000059590 0.000025729 0.000036825 43 1 -0.000177556 0.000000655 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903534 RMS 0.000228390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001136955 RMS 0.000133509 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= -2.09D-05 DEPred=-3.29D-05 R= 6.35D-01 TightC=F SS= 1.41D+00 RLast= 7.09D-02 DXNew= 5.0454D-01 2.1272D-01 Trust test= 6.35D-01 RLast= 7.09D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00270 0.01025 0.01041 0.01102 0.01175 Eigenvalues --- 0.01440 0.01582 0.01619 0.01636 0.01657 Eigenvalues --- 0.01752 0.01803 0.01860 0.01975 0.02048 Eigenvalues --- 0.02115 0.02123 0.02137 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02231 0.02235 0.02240 Eigenvalues --- 0.02261 0.02340 0.02398 0.02482 0.02498 Eigenvalues --- 0.02539 0.02553 0.02584 0.02664 0.02835 Eigenvalues --- 0.03062 0.04266 0.04756 0.05429 0.05683 Eigenvalues --- 0.06487 0.09149 0.09266 0.10979 0.12485 Eigenvalues --- 0.12908 0.15794 0.15937 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16048 Eigenvalues --- 0.16270 0.17571 0.17946 0.20377 0.20862 Eigenvalues --- 0.22005 0.22709 0.22938 0.23186 0.23476 Eigenvalues --- 0.23730 0.23995 0.24199 0.24500 0.24613 Eigenvalues --- 0.24859 0.24981 0.24997 0.25000 0.25802 Eigenvalues --- 0.29107 0.29954 0.30401 0.30541 0.31290 Eigenvalues --- 0.33031 0.33230 0.33401 0.34484 0.34928 Eigenvalues --- 0.34996 0.35242 0.35256 0.35367 0.35424 Eigenvalues --- 0.35474 0.35477 0.35622 0.35653 0.35799 Eigenvalues --- 0.35916 0.35993 0.36017 0.39469 0.40340 Eigenvalues --- 0.41358 0.42130 0.42742 0.45981 0.46286 Eigenvalues --- 0.47063 0.47672 0.48068 0.48543 0.49030 Eigenvalues --- 0.50077 0.50862 0.51529 0.52098 0.54112 Eigenvalues --- 0.54817 0.55839 0.57577 0.58609 0.59905 Eigenvalues --- 0.62472 0.64929 1.32279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-6.06484997D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56164 1.19711 -0.30483 -0.19150 -0.26242 Iteration 1 RMS(Cart)= 0.00470040 RMS(Int)= 0.00002484 Iteration 2 RMS(Cart)= 0.00002430 RMS(Int)= 0.00000845 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29504 0.00002 -0.00014 0.00002 -0.00012 3.29492 R2 3.24087 0.00002 -0.00042 0.00049 0.00007 3.24094 R3 2.54226 -0.00052 0.00134 -0.00153 -0.00019 2.54206 R4 2.55557 0.00054 -0.00135 0.00172 0.00037 2.55594 R5 1.85447 0.00006 -0.00065 0.00092 0.00027 1.85474 R6 2.60694 -0.00007 -0.00014 -0.00027 -0.00042 2.60653 R7 2.55818 -0.00003 0.00030 -0.00046 -0.00016 2.55802 R8 2.49790 -0.00050 0.00074 -0.00100 -0.00026 2.49764 R9 2.55994 0.00012 -0.00120 0.00131 0.00012 2.56006 R10 2.49280 -0.00003 0.00003 0.00002 0.00004 2.49284 R11 2.53043 0.00039 -0.00072 0.00093 0.00021 2.53064 R12 2.74760 0.00000 0.00101 -0.00119 -0.00017 2.74743 R13 2.45544 -0.00019 0.00048 -0.00062 -0.00014 2.45531 R14 2.60293 0.00022 -0.00026 0.00024 -0.00002 2.60291 R15 2.18725 0.00013 0.00156 -0.00205 -0.00049 2.18676 R16 2.04208 -0.00003 -0.00025 0.00028 0.00003 2.04211 R17 2.04078 -0.00004 -0.00020 0.00024 0.00004 2.04082 R18 2.86399 0.00027 0.00018 -0.00011 0.00007 2.86406 R19 2.05098 0.00005 -0.00001 0.00005 0.00004 2.05102 R20 2.06528 -0.00011 -0.00024 0.00031 0.00006 2.06534 R21 2.95648 -0.00002 0.00236 -0.00152 0.00085 2.95733 R22 2.77534 -0.00008 -0.00081 0.00038 -0.00044 2.77490 R23 2.79760 -0.00012 -0.00086 0.00023 -0.00064 2.79696 R24 2.77772 -0.00013 -0.00140 0.00068 -0.00071 2.77701 R25 2.98589 -0.00014 0.00052 0.00032 0.00085 2.98674 R26 2.53890 0.00026 -0.00021 0.00047 0.00024 2.53914 R27 2.04349 -0.00002 -0.00014 0.00013 -0.00001 2.04348 R28 2.73591 -0.00002 -0.00075 -0.00001 -0.00077 2.73515 R29 2.54613 0.00009 0.00136 -0.00066 0.00070 2.54684 R30 2.05677 0.00005 -0.00015 0.00030 0.00015 2.05691 R31 2.51846 -0.00020 0.00162 -0.00108 0.00056 2.51902 R32 2.79147 -0.00004 -0.00019 0.00017 -0.00002 2.79144 R33 2.04988 -0.00005 -0.00015 0.00018 0.00003 2.04991 R34 2.57988 -0.00004 0.00020 -0.00019 0.00001 2.57989 R35 2.04003 0.00001 -0.00025 0.00031 0.00007 2.04009 R36 2.78663 -0.00003 0.00022 -0.00026 -0.00005 2.78658 R37 2.64451 -0.00000 0.00024 -0.00032 -0.00008 2.64443 R38 2.64232 0.00029 -0.00021 0.00026 0.00005 2.64237 R39 2.61446 -0.00020 0.00028 -0.00037 -0.00009 2.61437 R40 2.04784 0.00001 -0.00034 0.00044 0.00010 2.04794 R41 2.64248 0.00017 -0.00005 0.00010 0.00004 2.64252 R42 2.04785 0.00003 -0.00022 0.00029 0.00007 2.04792 R43 2.64068 0.00001 0.00003 -0.00008 -0.00005 2.64063 R44 2.70936 0.00001 -0.00024 0.00033 0.00009 2.70946 R45 2.61650 -0.00027 0.00029 -0.00038 -0.00008 2.61642 R46 2.04801 0.00006 -0.00027 0.00036 0.00008 2.04809 R47 2.04582 -0.00005 -0.00006 0.00007 0.00001 2.04583 A1 1.55341 0.00012 -0.00046 0.00053 0.00007 1.55347 A2 1.86998 -0.00033 -0.00033 -0.00034 -0.00067 1.86931 A3 1.79624 0.00014 -0.00258 0.00292 0.00034 1.79658 A4 1.79619 -0.00010 -0.00134 0.00140 0.00005 1.79624 A5 1.90815 -0.00008 0.00059 -0.00064 -0.00005 1.90810 A6 2.09702 -0.00032 0.00067 -0.00090 -0.00023 2.09678 A7 2.27788 0.00040 -0.00126 0.00155 0.00030 2.27817 A8 1.95493 0.00000 -0.00061 0.00068 0.00007 1.95500 A9 1.99796 0.00006 0.00218 -0.00235 -0.00018 1.99778 A10 2.15921 -0.00000 -0.00100 0.00108 0.00008 2.15929 A11 2.12601 -0.00005 -0.00117 0.00127 0.00010 2.12611 A12 1.92621 -0.00002 0.00115 -0.00132 -0.00017 1.92605 A13 2.21141 0.00003 -0.00070 0.00067 -0.00004 2.21137 A14 2.14556 -0.00001 -0.00044 0.00065 0.00020 2.14576 A15 1.93166 0.00003 0.00210 -0.00251 -0.00041 1.93125 A16 1.88763 0.00009 -0.00064 0.00115 0.00051 1.88813 A17 1.90261 -0.00006 0.00001 -0.00020 -0.00019 1.90242 A18 1.95971 0.00002 -0.00038 0.00048 0.00010 1.95981 A19 1.87675 -0.00011 -0.00016 -0.00009 -0.00026 1.87649 A20 1.90480 0.00002 -0.00094 0.00118 0.00024 1.90504 A21 1.97288 -0.00009 0.00134 -0.00155 -0.00022 1.97266 A22 2.00608 0.00004 0.00110 -0.00112 -0.00002 2.00606 A23 2.00648 -0.00010 -0.00166 0.00195 0.00029 2.00677 A24 2.12654 0.00003 -0.00130 0.00056 -0.00075 2.12580 A25 2.10445 0.00020 -0.00022 0.00094 0.00072 2.10516 A26 2.03609 -0.00005 0.00006 -0.00068 -0.00061 2.03547 A27 2.15360 -0.00001 0.00092 -0.00116 -0.00024 2.15336 A28 1.94330 0.00008 0.00027 0.00058 0.00084 1.94413 A29 2.07919 -0.00010 -0.00019 0.00006 -0.00013 2.07906 A30 2.10253 0.00003 -0.00074 0.00060 -0.00014 2.10239 A31 2.09992 0.00001 -0.00026 -0.00011 -0.00041 2.09951 A32 2.08234 -0.00000 0.00006 0.00028 0.00035 2.08270 A33 2.10083 -0.00001 0.00020 -0.00018 0.00005 2.10088 A34 2.10762 0.00016 -0.00107 0.00104 -0.00001 2.10761 A35 2.07202 0.00000 -0.00021 -0.00001 -0.00022 2.07180 A36 2.08757 -0.00016 0.00120 -0.00095 0.00022 2.08780 A37 2.02900 0.00006 0.00141 0.00023 0.00163 2.03063 A38 2.06419 -0.00008 -0.00053 -0.00022 -0.00075 2.06345 A39 2.17438 0.00002 -0.00092 0.00032 -0.00060 2.17377 A40 2.13511 -0.00000 -0.00284 0.00076 -0.00209 2.13303 A41 2.05704 -0.00019 -0.00063 -0.00010 -0.00074 2.05629 A42 2.11556 0.00017 -0.00123 0.00073 -0.00052 2.11504 A43 2.10212 0.00003 0.00227 -0.00074 0.00150 2.10362 A44 2.18935 -0.00007 -0.00005 0.00003 -0.00001 2.18934 A45 2.02759 -0.00002 -0.00050 0.00054 0.00004 2.02763 A46 2.14794 -0.00003 -0.00088 0.00038 -0.00050 2.14744 A47 1.93132 -0.00001 -0.00073 0.00044 -0.00030 1.93103 A48 1.93950 0.00007 0.00083 -0.00052 0.00030 1.93981 A49 1.98902 -0.00005 0.00064 -0.00067 -0.00003 1.98899 A50 2.19600 -0.00020 -0.00058 0.00044 -0.00015 2.19585 A51 2.09792 0.00025 -0.00006 0.00023 0.00017 2.09808 A52 1.93417 -0.00015 0.00049 -0.00060 -0.00011 1.93405 A53 2.09924 0.00018 -0.00119 0.00141 0.00022 2.09947 A54 2.24977 -0.00003 0.00071 -0.00082 -0.00011 2.24965 A55 1.99320 0.00007 -0.00003 0.00004 0.00001 1.99321 A56 2.07770 0.00002 0.00007 -0.00008 -0.00001 2.07769 A57 2.21228 -0.00010 -0.00004 0.00004 0.00001 2.21229 A58 2.12046 -0.00008 -0.00008 0.00008 0.00001 2.12046 A59 2.08869 0.00001 0.00009 -0.00012 -0.00003 2.08866 A60 2.07404 0.00007 -0.00001 0.00004 0.00002 2.07406 A61 2.10895 -0.00008 -0.00003 -0.00002 -0.00005 2.10890 A62 2.10140 0.00003 0.00032 -0.00038 -0.00006 2.10133 A63 2.07284 0.00005 -0.00029 0.00041 0.00011 2.07295 A64 2.09033 0.00002 -0.00030 0.00043 0.00013 2.09046 A65 2.09881 -0.00003 -0.00027 0.00030 0.00004 2.09885 A66 2.09404 0.00000 0.00057 -0.00073 -0.00016 2.09387 A67 2.09377 0.00004 0.00060 -0.00076 -0.00016 2.09361 A68 2.09396 0.00020 -0.00002 0.00031 0.00030 2.09425 A69 2.09545 -0.00024 -0.00058 0.00045 -0.00013 2.09532 A70 2.09023 -0.00002 -0.00058 0.00071 0.00013 2.09036 A71 2.09372 0.00001 0.00068 -0.00085 -0.00017 2.09355 A72 2.09924 0.00002 -0.00009 0.00014 0.00004 2.09928 A73 2.10905 -0.00003 0.00033 -0.00039 -0.00006 2.10898 A74 2.07652 0.00001 0.00042 -0.00049 -0.00007 2.07645 A75 2.09762 0.00002 -0.00074 0.00088 0.00014 2.09775 A76 3.15446 -0.00114 -0.01085 -0.00708 -0.01793 3.13652 A77 3.14247 -0.00004 -0.00047 -0.00010 -0.00058 3.14189 D1 0.00959 -0.00001 -0.00116 0.00144 0.00028 0.00986 D2 3.12697 -0.00002 -0.00161 0.00124 -0.00036 3.12661 D3 -0.00870 0.00001 0.00164 -0.00186 -0.00022 -0.00893 D4 3.13740 0.00001 0.00051 -0.00047 0.00004 3.13745 D5 -0.81635 -0.00003 -0.00256 0.00041 -0.00214 -0.81849 D6 1.73358 -0.00006 -0.00136 -0.00248 -0.00385 1.72973 D7 2.95582 -0.00012 -0.00174 -0.00174 -0.00349 2.95234 D8 -0.00704 -0.00007 -0.00120 0.00076 -0.00044 -0.00748 D9 3.13387 0.00001 -0.00033 0.00046 0.00013 3.13399 D10 0.00694 0.00004 0.00079 -0.00051 0.00028 0.00722 D11 -3.13300 0.00003 -0.00233 0.00300 0.00067 -3.13233 D12 0.00043 -0.00004 -0.00051 0.00030 -0.00021 0.00022 D13 3.12578 0.00002 -0.00035 0.00098 0.00063 3.12641 D14 0.00419 0.00007 0.00108 -0.00068 0.00041 0.00460 D15 -3.13673 -0.00001 0.00024 -0.00039 -0.00015 -3.13688 D16 -0.00489 -0.00001 -0.00020 0.00015 -0.00005 -0.00494 D17 3.13512 0.00001 0.00278 -0.00320 -0.00043 3.13469 D18 -3.12802 -0.00006 -0.00041 -0.00058 -0.00099 -3.12901 D19 0.01199 -0.00005 0.00256 -0.00393 -0.00137 0.01062 D20 -0.85726 0.00001 0.00532 -0.00470 0.00061 -0.85664 D21 -3.01071 -0.00009 0.00487 -0.00446 0.00041 -3.01030 D22 1.20344 -0.00014 0.00636 -0.00642 -0.00006 1.20338 D23 2.26418 0.00008 0.00554 -0.00390 0.00164 2.26582 D24 0.11072 -0.00003 0.00510 -0.00366 0.00144 0.11216 D25 -1.95831 -0.00007 0.00658 -0.00561 0.00097 -1.95734 D26 -0.00765 0.00000 0.00035 -0.00060 -0.00025 -0.00790 D27 -3.12653 0.00002 0.00077 -0.00042 0.00035 -3.12618 D28 0.00070 0.00001 0.00097 -0.00089 0.00008 0.00077 D29 -3.13963 -0.00001 0.00028 -0.00029 -0.00001 -3.13964 D30 1.14873 -0.00017 0.00034 -0.00401 -0.00367 1.14506 D31 -1.35519 -0.00013 -0.00195 -0.00017 -0.00213 -1.35732 D32 -2.66271 -0.00020 -0.00106 -0.00139 -0.00244 -2.66515 D33 -3.02321 -0.00001 0.00073 -0.00397 -0.00324 -3.02645 D34 0.75606 0.00002 -0.00156 -0.00014 -0.00170 0.75436 D35 -0.55146 -0.00004 -0.00066 -0.00135 -0.00201 -0.55347 D36 -0.92768 -0.00004 -0.00076 -0.00229 -0.00305 -0.93073 D37 2.85158 -0.00001 -0.00305 0.00155 -0.00151 2.85008 D38 1.54407 -0.00007 -0.00216 0.00033 -0.00182 1.54225 D39 -0.03466 -0.00005 -0.00192 0.00232 0.00039 -0.03426 D40 -2.56460 -0.00010 -0.00428 0.00442 0.00015 -2.56445 D41 2.45819 -0.00012 0.00046 -0.00171 -0.00126 2.45694 D42 -0.07175 -0.00018 -0.00190 0.00039 -0.00150 -0.07325 D43 0.09919 -0.00007 -0.00246 0.00202 -0.00044 0.09876 D44 2.67227 -0.00008 -0.00165 0.00199 0.00034 2.67262 D45 -2.36056 -0.00004 -0.00212 0.00061 -0.00152 -2.36208 D46 0.21251 -0.00005 -0.00131 0.00058 -0.00073 0.21178 D47 -2.87461 0.00002 -0.00016 0.00283 0.00268 -2.87193 D48 0.28158 0.00002 -0.00047 0.00350 0.00303 0.28461 D49 -0.27371 0.00004 0.00217 0.00043 0.00260 -0.27111 D50 2.88248 0.00005 0.00185 0.00111 0.00295 2.88543 D51 2.29606 0.00007 0.00085 0.00265 0.00350 2.29956 D52 -0.83093 0.00007 0.00054 0.00332 0.00385 -0.82708 D53 0.06484 -0.00009 -0.00178 -0.00296 -0.00474 0.06010 D54 3.06863 -0.00005 0.00096 -0.00382 -0.00285 3.06578 D55 -2.49324 -0.00011 -0.00394 -0.00061 -0.00455 -2.49779 D56 0.51055 -0.00006 -0.00120 -0.00147 -0.00266 0.50789 D57 1.22886 -0.00008 -0.00281 -0.00266 -0.00547 1.22338 D58 -2.05054 -0.00004 -0.00008 -0.00352 -0.00358 -2.05412 D59 -0.20580 0.00004 -0.00082 -0.00032 -0.00113 -0.20693 D60 -2.55914 -0.00002 -0.00019 -0.00047 -0.00067 -2.55981 D61 2.31117 0.00008 -0.00190 0.00207 0.00017 2.31134 D62 -0.04217 0.00002 -0.00128 0.00192 0.00063 -0.04154 D63 3.13600 -0.00002 0.00096 -0.00123 -0.00030 3.13570 D64 -0.19916 0.00001 0.00043 -0.00074 -0.00033 -0.19949 D65 -0.02035 -0.00003 0.00128 -0.00191 -0.00065 -0.02100 D66 2.92767 0.00000 0.00075 -0.00142 -0.00068 2.92700 D67 -2.84441 0.00003 -0.00404 0.00262 -0.00145 -2.84586 D68 0.47733 0.00002 -0.00362 0.00067 -0.00297 0.47436 D69 0.48681 -0.00002 -0.00342 0.00201 -0.00145 0.48536 D70 -2.47464 -0.00003 -0.00300 0.00007 -0.00296 -2.47760 D71 -0.25514 -0.00007 0.00436 -0.00314 0.00119 -0.25394 D72 2.69359 -0.00007 0.00398 -0.00112 0.00282 2.69641 D73 2.74535 0.00009 0.00098 0.00195 0.00293 2.74828 D74 -0.25376 0.00008 -0.00193 0.00291 0.00098 -0.25278 D75 -0.10187 0.00001 0.00250 0.00123 0.00373 -0.09815 D76 3.01412 -0.00001 0.00204 0.00101 0.00305 3.01717 D77 1.23404 0.00001 0.00329 0.00045 0.00374 1.23778 D78 -1.93315 -0.00001 0.00283 0.00024 0.00306 -1.93009 D79 -2.69896 0.00004 0.00208 0.00097 0.00305 -2.69592 D80 0.41703 0.00002 0.00162 0.00076 0.00237 0.41940 D81 0.00653 -0.00001 -0.00183 0.00196 0.00013 0.00667 D82 -3.13644 0.00000 -0.00108 0.00131 0.00023 -3.13621 D83 -3.14007 -0.00001 -0.00059 0.00043 -0.00016 -3.14023 D84 0.00014 0.00000 0.00016 -0.00022 -0.00006 0.00008 D85 -3.11439 -0.00001 -0.00041 -0.00174 -0.00215 -3.11653 D86 0.02738 -0.00002 -0.00056 -0.00159 -0.00214 0.02524 D87 0.02864 -0.00003 -0.00119 -0.00105 -0.00225 0.02639 D88 -3.11278 -0.00003 -0.00134 -0.00091 -0.00225 -3.11502 D89 -3.13983 -0.00000 -0.00003 -0.00011 -0.00014 -3.13997 D90 0.00366 -0.00001 -0.00004 -0.00022 -0.00026 0.00340 D91 0.00158 -0.00000 0.00012 -0.00026 -0.00014 0.00144 D92 -3.13810 -0.00000 0.00010 -0.00036 -0.00026 -3.13837 D93 3.14040 0.00000 0.00002 0.00009 0.00011 3.14051 D94 -0.00110 0.00000 0.00004 0.00006 0.00010 -0.00099 D95 -0.00102 0.00000 -0.00012 0.00024 0.00011 -0.00091 D96 3.14067 -0.00000 -0.00010 0.00021 0.00011 3.14077 D97 -0.00100 -0.00000 -0.00004 0.00010 0.00006 -0.00093 D98 -3.14153 -0.00000 -0.00002 0.00002 -0.00000 -3.14154 D99 3.13872 0.00000 -0.00002 0.00020 0.00018 3.13890 D100 -0.00181 0.00000 -0.00000 0.00012 0.00012 -0.00170 D101 -0.00017 0.00000 -0.00004 0.00009 0.00004 -0.00013 D102 -3.14126 0.00001 -0.00009 0.00015 0.00006 -3.14120 D103 3.14037 0.00000 -0.00006 0.00017 0.00011 3.14048 D104 -0.00072 0.00001 -0.00011 0.00024 0.00013 -0.00060 D105 0.00073 -0.00000 0.00004 -0.00011 -0.00007 0.00065 D106 -3.14125 -0.00000 0.00009 -0.00014 -0.00005 -3.14129 D107 -3.14137 -0.00001 0.00009 -0.00018 -0.00009 -3.14146 D108 -0.00016 -0.00000 0.00014 -0.00020 -0.00006 -0.00022 D109 -0.00012 -0.00000 0.00005 -0.00005 -0.00001 -0.00013 D110 3.14138 0.00000 0.00002 -0.00003 -0.00000 3.14138 D111 -3.14133 -0.00000 -0.00001 -0.00003 -0.00003 -3.14136 D112 0.00017 0.00000 -0.00003 0.00000 -0.00003 0.00014 Item Value Threshold Converged? Maximum Force 0.001137 0.000002 NO RMS Force 0.000134 0.000001 NO Maximum Displacement 0.031128 0.000006 NO RMS Displacement 0.004700 0.000004 NO Predicted change in Energy=-2.042654D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.715598 5.280096 7.309281 2 9 0 -1.134257 7.894389 3.790309 3 9 0 3.823920 9.711697 3.925356 4 8 0 3.137543 5.676317 4.872778 5 1 0 3.374124 5.429924 3.952651 6 7 0 5.343961 7.393007 0.973971 7 7 0 4.494440 6.000981 2.520616 8 7 0 5.003755 7.107884 3.112767 9 7 0 2.015340 7.546104 8.468445 10 7 0 -0.443571 9.369722 15.438242 11 6 0 4.719703 6.221663 1.239706 12 6 0 5.500481 7.923817 2.174227 13 6 0 4.932548 7.261545 4.556747 14 6 0 3.527814 6.986667 5.054937 15 6 0 2.381312 8.042401 4.913416 16 6 0 1.041011 7.522808 4.560895 17 6 0 0.084979 8.357545 4.119726 18 6 0 0.280717 9.787899 4.223049 19 6 0 1.557146 10.219953 4.202383 20 6 0 2.589456 9.395181 4.378453 21 6 0 3.035103 7.614817 6.287374 22 6 0 2.283643 6.927856 7.357616 23 6 0 1.074839 5.486155 8.886714 24 6 0 1.327524 6.744375 9.352398 25 6 0 0.941000 7.293543 10.665197 26 6 0 0.267556 6.515478 11.613529 27 6 0 -0.090284 7.045317 12.840394 28 6 0 0.223966 8.374304 13.141155 29 6 0 0.897339 9.161473 12.203312 30 6 0 1.249955 8.620803 10.978441 31 6 0 -0.144247 8.928032 14.411406 32 1 0 4.422998 5.513947 0.478863 33 1 0 5.955931 8.875528 2.404688 34 1 0 0.835141 6.467401 4.675279 35 1 0 -0.576673 10.407671 4.479047 36 1 0 3.640975 8.419787 6.689438 37 1 0 0.558279 4.673644 9.375041 38 1 0 0.018196 5.482985 11.398504 39 1 0 -0.611591 6.434306 13.567947 40 1 0 1.141115 10.191416 12.436586 41 1 0 1.771602 9.224523 10.246700 42 1 0 5.269975 8.262069 4.807906 43 1 0 5.596639 6.530966 5.025511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228706 0.000000 3 F 5.961129 5.282458 0.000000 4 O 2.848766 4.933544 4.201549 0.000000 5 H 3.747015 5.140568 4.305420 0.981485 0.000000 6 N 7.600366 7.081698 4.049385 4.797499 4.075106 7 N 5.583274 6.072836 4.023966 2.734820 1.905765 8 N 5.635913 6.225178 2.971894 2.937647 2.485287 9 N 2.562870 5.650330 5.347936 4.205267 5.168841 10 N 9.352383 11.761293 12.283118 11.751368 12.728535 11 C 6.837465 6.600941 4.493938 3.999980 3.130096 12 C 6.905315 6.828786 3.012278 4.232837 3.728765 13 C 4.674543 6.147686 2.762418 2.415547 2.479607 14 C 3.358359 4.915094 2.964696 1.379315 1.913662 15 C 3.716675 3.693575 2.417422 2.484329 2.955298 16 C 3.610880 2.337448 3.597183 2.811094 3.192733 17 C 4.722592 1.345201 3.981355 4.132096 4.406513 18 C 5.648362 2.403080 3.556504 5.048634 5.351096 19 C 5.837817 3.580740 2.339516 4.857130 5.129148 20 C 5.127115 4.057626 1.352546 3.791399 4.064515 21 C 2.869897 4.867963 3.255498 2.401949 3.215529 22 C 1.743595 5.034074 4.680025 2.910312 3.876433 23 C 1.715030 6.054176 7.073028 4.516923 5.443790 24 C 2.543431 6.190293 6.670066 4.948122 5.922298 25 C 3.989505 7.206372 7.719078 6.402527 7.379123 26 C 4.706330 8.066551 9.053814 7.374194 8.337760 27 C 6.080331 9.149582 10.094973 8.704938 9.674895 28 C 6.768298 9.461153 9.983950 9.172466 10.149950 29 C 6.299697 8.747086 8.797283 8.420307 9.387882 30 C 4.983962 7.607982 7.586920 7.036484 8.003469 31 C 8.197965 10.717100 11.239116 10.598548 11.575891 32 H 7.351144 6.893131 5.464276 4.580966 3.629656 33 H 7.413676 7.290634 2.749014 4.926432 4.575381 34 H 3.020408 2.588048 4.474444 2.442514 2.836369 35 H 6.289416 2.664929 4.489563 6.027946 6.376822 36 H 3.734828 5.611046 3.056575 3.328712 4.062080 37 H 2.444286 6.665366 8.108357 5.284726 6.156562 38 H 4.432165 8.063972 9.392203 7.235524 8.167362 39 H 6.776349 9.899860 11.108312 9.499290 10.456989 40 H 7.123227 9.231022 8.936924 9.032333 9.981748 41 H 4.918340 7.204045 6.663988 6.582902 7.522108 42 H 5.270924 6.494989 2.229662 3.352251 3.513795 43 H 4.673624 6.977793 3.803934 2.607854 2.702386 6 7 8 9 10 6 N 0.000000 7 N 2.247561 0.000000 8 N 2.184373 1.354724 0.000000 9 N 8.201848 6.626464 6.148655 0.000000 10 N 15.704078 14.233673 13.664063 7.612483 0.000000 11 C 1.353647 1.319156 2.091513 7.830862 15.432696 12 C 1.321693 2.197590 1.339156 7.204586 14.606727 13 C 3.608715 2.434499 1.453878 4.887992 12.318848 14 C 4.485286 2.885953 2.442360 3.775260 11.369427 15 C 4.971743 3.789221 3.315549 3.608114 10.977874 16 C 5.603415 4.290090 4.239408 4.027258 11.132464 17 C 6.203467 5.249180 5.173971 4.826602 11.375969 18 C 6.475219 5.915614 5.542770 5.104699 11.246334 19 C 5.723132 5.408859 4.769838 5.055561 11.444225 20 C 4.815236 4.312901 3.558445 4.525123 11.468166 21 C 5.797610 4.350011 3.769709 2.408674 9.945816 22 C 7.094564 5.398452 5.044816 1.299292 8.871129 23 C 9.190919 7.244717 7.169718 2.302798 7.765963 24 C 9.313996 7.566719 7.251193 1.377400 6.860520 25 C 10.644991 8.979524 8.577858 2.458396 5.386048 26 C 11.821173 10.040534 9.749127 3.742791 4.825023 27 C 13.056183 11.340554 10.980887 4.878358 3.503782 28 C 13.236981 11.690401 11.181180 5.072391 2.590959 29 C 12.206475 10.801965 10.184199 4.220020 3.508016 30 C 10.879236 9.430002 8.845833 2.835642 4.828948 31 C 14.595937 13.094882 12.548869 6.472427 1.157186 32 H 2.150388 2.100253 3.132947 8.588359 16.196713 33 H 2.149262 3.226827 2.128986 7.352876 14.528296 34 H 5.906428 4.272071 4.497667 4.116380 11.220515 35 H 7.511835 6.997896 6.625442 5.551792 11.009042 36 H 6.051529 4.894701 4.046089 2.563373 9.701932 37 H 10.043688 8.014882 8.056293 3.346037 7.734291 38 H 11.860980 9.956002 9.805587 4.102473 5.624894 39 H 13.964094 12.177965 11.886825 5.843096 3.484667 40 H 12.525436 11.275238 10.552808 4.848513 3.492328 41 H 10.104440 8.803263 8.112951 2.457374 5.646254 42 H 3.931895 3.308423 2.067973 4.950233 12.119223 43 H 4.149932 2.787512 2.083971 5.070504 12.368009 11 12 13 14 15 11 C 0.000000 12 C 2.092910 0.000000 13 C 3.482731 2.537233 0.000000 14 C 4.069621 3.614990 1.515596 0.000000 15 C 4.720095 4.152882 2.691795 1.564951 0.000000 16 C 5.124066 5.073841 3.900300 2.591470 1.480086 17 C 5.859793 5.770680 4.989101 3.821916 2.449980 18 C 6.428294 5.909180 5.304089 4.368361 2.817067 19 C 5.896231 4.993550 4.502343 3.881304 2.434451 20 C 4.945796 3.936698 3.174000 2.671908 1.469532 21 C 5.500701 4.805366 2.592329 1.468413 1.580517 22 C 6.622833 6.181222 3.869485 2.617967 2.688097 23 C 8.503102 8.401546 6.064862 4.790734 4.901874 24 C 8.808852 8.386345 6.021788 4.834061 4.743406 25 C 10.211141 9.658296 7.297030 6.185531 5.976477 26 C 11.292658 10.884270 8.492170 7.339375 7.189644 27 C 12.585322 12.074582 9.689913 8.585302 8.363011 28 C 12.903101 12.178590 9.853987 8.844652 8.512344 29 C 11.977212 11.104200 8.852266 7.921392 7.523104 30 C 10.613103 9.801374 7.526435 6.553391 6.196696 31 C 14.299514 13.513694 11.210055 10.237013 9.867857 32 H 1.080638 3.137308 4.465744 4.889858 5.497892 33 H 3.150943 1.079954 2.878127 4.060465 4.445865 34 H 5.191663 5.490155 4.175340 2.768441 2.219906 35 H 7.487829 6.957982 6.344735 5.374173 3.812197 36 H 5.974527 4.908245 2.749192 2.176748 2.209848 37 H 9.268089 9.318836 7.003386 5.729878 5.880312 38 H 11.218333 11.004562 8.609517 7.404007 7.361474 39 H 13.433295 13.015103 10.612423 9.482147 9.297545 40 H 12.407068 11.378140 9.222309 8.393777 7.921770 41 H 9.941549 8.986723 6.798561 5.920024 5.496643 42 H 4.147059 2.665297 1.085351 2.173201 2.898925 43 H 3.898333 3.174760 1.092932 2.118623 3.554621 16 17 18 19 20 16 C 0.000000 17 C 1.343656 0.000000 18 C 2.413052 1.447377 0.000000 19 C 2.769389 2.375430 1.347728 0.000000 20 C 2.436544 2.723239 2.347052 1.333009 0.000000 21 C 2.639242 3.735449 4.070672 3.649422 2.648071 22 C 3.117651 4.166781 4.692235 4.617488 3.880287 23 C 4.781403 5.652334 6.394169 6.677157 6.156214 24 C 4.862771 5.614899 6.055498 6.217316 5.775757 25 C 6.109425 6.686409 6.939673 7.121199 6.830626 26 C 7.166072 7.719043 8.082580 8.385181 8.125899 27 C 8.370061 8.820584 9.050858 9.349202 9.181902 28 C 8.661032 9.022515 9.029623 9.224177 9.133602 29 C 7.817442 8.163981 8.028526 8.097567 8.009139 30 C 6.514149 6.961927 6.923645 6.968975 6.778920 31 C 10.020581 10.310027 10.233405 10.430146 10.409203 32 H 5.668893 6.337219 7.031649 6.650128 5.799367 33 H 5.534937 6.138220 6.028840 4.938471 3.936870 34 H 1.081366 2.108086 3.396705 3.850529 3.426022 35 H 3.308479 2.184012 1.088471 2.159852 3.325601 36 H 3.477798 4.387756 4.387043 3.710578 2.719879 37 H 5.614870 6.435330 7.264686 7.649553 7.168297 38 H 7.208323 7.826120 8.371879 8.751651 8.437877 39 H 9.221871 9.667105 9.968446 10.331908 10.171543 40 H 8.316128 8.581880 8.268331 8.244755 8.225885 41 H 5.979797 6.413747 6.230931 6.129489 5.927422 42 H 4.300193 5.231338 5.250040 4.240881 2.941693 43 H 4.685442 5.876668 6.285744 5.532058 4.203042 21 22 23 24 25 21 C 0.000000 22 C 1.477168 0.000000 23 C 3.889782 2.424427 0.000000 24 C 3.614950 2.219681 1.365221 0.000000 25 C 4.863519 3.588386 2.539206 1.474595 0.000000 26 C 6.102113 4.727310 3.024356 2.507716 1.399373 27 C 7.282475 5.975800 4.406822 3.777151 2.420051 28 C 7.446719 6.307441 5.212069 4.269566 2.795094 29 C 6.477693 5.512863 4.953715 3.762331 2.420096 30 C 5.119069 4.128553 3.772532 2.484152 1.398282 31 C 8.822283 7.723426 6.622303 5.703335 4.228876 32 H 6.330775 7.341200 9.050023 9.478161 10.911127 33 H 5.019550 6.466114 8.793724 8.615952 9.792253 34 H 2.958928 3.083036 4.330876 4.711114 6.047549 35 H 4.910703 5.345716 6.810017 6.387116 7.090104 36 H 1.084764 2.124776 4.474290 3.905178 4.936087 37 H 4.931414 3.482578 1.079570 2.209112 2.945310 38 H 6.306353 4.852698 2.724994 2.737151 2.160423 39 H 8.227923 6.869802 5.065271 4.650501 3.402173 40 H 6.931007 6.144276 5.894528 4.629153 3.402283 41 H 4.456888 3.726080 4.038618 2.673596 2.143297 42 H 2.757248 4.147207 6.476229 6.204734 7.347512 43 H 3.054259 4.070894 6.037151 6.082173 7.352725 26 27 28 29 30 26 C 0.000000 27 C 1.383466 0.000000 28 C 2.406404 1.398363 0.000000 29 C 2.783121 2.420618 1.397360 0.000000 30 C 2.408493 2.783032 2.406398 1.384548 0.000000 31 C 3.717272 2.452673 1.433782 2.452564 3.717989 32 H 11.926925 13.248482 13.643576 12.774875 11.400083 33 H 11.078366 12.198785 12.181067 11.031054 9.783677 34 H 6.961593 8.237688 8.699476 7.995823 6.673759 35 H 8.170845 9.025194 8.933517 7.961783 6.983665 36 H 6.265223 7.324325 7.300869 6.203261 4.914563 37 H 2.913365 4.249016 5.290583 5.315514 4.316175 38 H 1.083724 2.128778 3.382144 3.866766 3.396996 39 H 2.144583 1.083710 2.154971 3.402431 3.866738 40 H 3.866918 3.402550 2.153945 1.083802 2.145894 41 H 3.386636 3.865593 3.390564 2.143978 1.082607 42 H 8.625038 9.733126 9.742580 8.638340 7.373246 43 H 8.473567 9.678742 9.905917 8.973506 7.661491 31 32 33 34 35 31 C 0.000000 32 H 15.054284 0.000000 33 H 13.467598 4.166403 0.000000 34 H 10.089900 5.602830 6.097307 0.000000 35 H 10.051272 8.058953 7.023200 4.190161 0.000000 36 H 8.614813 6.901210 4.891401 3.967538 5.160045 37 H 6.630107 9.735715 9.766079 5.038053 7.624823 38 H 4.579553 11.774626 11.298441 6.843846 8.513829 39 H 2.673668 14.054119 13.179919 9.009643 9.919523 40 H 2.673614 13.252796 11.205043 8.613931 8.143708 41 H 4.593818 10.780024 8.895367 6.286447 6.338774 42 H 11.044661 5.197129 2.573388 4.786040 6.236590 43 H 11.260494 4.804557 3.534795 4.774784 7.310077 36 37 38 39 40 36 H 0.000000 37 H 5.545184 0.000000 38 H 6.627567 2.245245 0.000000 39 H 8.327085 4.695634 2.451147 0.000000 40 H 6.512886 6.337078 4.950544 4.297422 0.000000 41 H 4.098325 4.789827 4.289544 4.949303 2.475479 42 H 2.493728 7.479010 8.873583 10.708495 8.886317 43 H 3.187619 6.910364 8.534186 10.560524 9.390134 41 42 43 41 H 0.000000 42 H 6.537998 0.000000 43 H 7.010490 1.775043 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3199739 0.0637883 0.0616309 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4606794760 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.002844 0.001073 -0.001296 Rot= 1.000000 -0.000064 0.000059 -0.000025 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3314 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1762. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 2339 1821. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11891049 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006581 0.000050130 -0.000037584 2 9 0.000390242 0.000184179 0.000058530 3 9 0.000469514 0.000096554 -0.000039905 4 8 -0.000089023 -0.000094764 0.000334637 5 1 0.000066969 0.000032140 -0.000078312 6 7 0.000112919 0.000091997 0.000317620 7 7 0.000078280 -0.000201492 -0.000106351 8 7 -0.000055545 0.000172439 0.000259283 9 7 0.000065497 0.000018444 -0.000197546 10 7 -0.000119059 0.000469845 0.000622264 11 6 -0.000022939 0.000120746 0.000011561 12 6 0.000030114 -0.000026429 -0.000732388 13 6 0.000295204 -0.000101272 -0.000130063 14 6 -0.000188935 0.000139466 0.000093917 15 6 -0.000110230 -0.000025648 0.000066904 16 6 0.000335967 0.000031610 0.000102775 17 6 -0.000713573 -0.000180734 -0.000233288 18 6 0.000042053 0.000088160 0.000093062 19 6 0.000210869 -0.000275001 -0.000240476 20 6 -0.000639370 0.000137196 0.000260005 21 6 -0.000002297 -0.000118973 -0.000203629 22 6 0.000001319 0.000251383 0.000077411 23 6 -0.000004982 -0.000178612 0.000047615 24 6 -0.000097009 -0.000111832 0.000020511 25 6 -0.000050777 -0.000156703 -0.000016169 26 6 -0.000079462 -0.000049107 0.000130170 27 6 -0.000022352 -0.000172931 -0.000071512 28 6 0.000125538 0.000296050 -0.000083408 29 6 0.000066393 -0.000093304 -0.000214281 30 6 0.000066548 0.000381975 0.000172944 31 6 0.000030091 -0.000696383 -0.000582334 32 1 0.000001836 0.000011981 0.000051207 33 1 -0.000042597 -0.000037875 0.000033352 34 1 -0.000011609 0.000038511 0.000074101 35 1 -0.000038758 -0.000032051 0.000064024 36 1 0.000034867 -0.000079599 -0.000025905 37 1 0.000001027 0.000053800 0.000060406 38 1 -0.000007916 0.000029188 0.000014627 39 1 -0.000007922 -0.000019417 -0.000009013 40 1 0.000013646 0.000034429 -0.000007102 41 1 -0.000025030 -0.000031180 0.000036340 42 1 0.000072689 -0.000060431 0.000013885 43 1 -0.000175616 0.000013512 -0.000007884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732388 RMS 0.000200749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000762320 RMS 0.000107694 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= -1.11D-05 DEPred=-2.04D-05 R= 5.44D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 5.0454D-01 8.1286D-02 Trust test= 5.44D-01 RLast= 2.71D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00304 0.01023 0.01062 0.01099 0.01159 Eigenvalues --- 0.01440 0.01590 0.01632 0.01652 0.01675 Eigenvalues --- 0.01752 0.01803 0.01869 0.01988 0.02057 Eigenvalues --- 0.02115 0.02123 0.02143 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02231 0.02235 0.02240 Eigenvalues --- 0.02262 0.02336 0.02398 0.02484 0.02518 Eigenvalues --- 0.02529 0.02559 0.02586 0.02746 0.02899 Eigenvalues --- 0.03265 0.04602 0.05370 0.05659 0.06445 Eigenvalues --- 0.08377 0.09137 0.09255 0.10867 0.12384 Eigenvalues --- 0.12881 0.15779 0.15847 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16087 Eigenvalues --- 0.16262 0.17506 0.17933 0.20444 0.20840 Eigenvalues --- 0.22010 0.22512 0.22920 0.23204 0.23359 Eigenvalues --- 0.23765 0.24059 0.24217 0.24513 0.24655 Eigenvalues --- 0.24876 0.24977 0.25000 0.25831 0.25910 Eigenvalues --- 0.29209 0.29888 0.30401 0.30584 0.31323 Eigenvalues --- 0.33120 0.33232 0.33540 0.34521 0.34926 Eigenvalues --- 0.34997 0.35244 0.35262 0.35372 0.35419 Eigenvalues --- 0.35467 0.35475 0.35628 0.35676 0.35805 Eigenvalues --- 0.35924 0.35992 0.36054 0.39984 0.40347 Eigenvalues --- 0.41257 0.42144 0.42739 0.45928 0.46327 Eigenvalues --- 0.46868 0.47072 0.48076 0.48623 0.49049 Eigenvalues --- 0.50069 0.50173 0.51510 0.52049 0.53619 Eigenvalues --- 0.54770 0.55735 0.56573 0.58595 0.59951 Eigenvalues --- 0.62257 0.64828 1.40715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.25731409D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07033 0.08216 0.07021 -0.21188 -0.11732 RFO-DIIS coefs: 0.10651 Iteration 1 RMS(Cart)= 0.00232213 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29492 0.00005 -0.00012 0.00013 0.00001 3.29493 R2 3.24094 -0.00000 0.00023 -0.00016 0.00007 3.24101 R3 2.54206 -0.00043 -0.00034 -0.00026 -0.00060 2.54146 R4 2.55594 0.00046 0.00043 0.00033 0.00076 2.55670 R5 1.85474 0.00008 0.00061 -0.00027 0.00034 1.85508 R6 2.60653 0.00003 -0.00033 0.00013 -0.00020 2.60633 R7 2.55802 -0.00003 -0.00035 0.00014 -0.00021 2.55781 R8 2.49764 -0.00037 -0.00036 -0.00021 -0.00057 2.49707 R9 2.56006 0.00010 0.00026 -0.00005 0.00021 2.56027 R10 2.49284 -0.00003 0.00011 -0.00010 0.00001 2.49286 R11 2.53064 0.00033 0.00032 0.00022 0.00054 2.53118 R12 2.74743 0.00016 -0.00040 0.00055 0.00016 2.74759 R13 2.45531 -0.00012 -0.00021 -0.00000 -0.00021 2.45510 R14 2.60291 0.00020 -0.00030 0.00049 0.00019 2.60310 R15 2.18676 0.00076 -0.00137 0.00127 -0.00010 2.18667 R16 2.04211 -0.00004 0.00013 -0.00017 -0.00005 2.04206 R17 2.04082 -0.00004 0.00011 -0.00016 -0.00004 2.04078 R18 2.86406 0.00036 -0.00001 0.00079 0.00079 2.86485 R19 2.05102 -0.00003 -0.00007 0.00003 -0.00004 2.05098 R20 2.06534 -0.00012 0.00036 -0.00048 -0.00012 2.06522 R21 2.95733 0.00008 0.00104 -0.00030 0.00074 2.95807 R22 2.77490 -0.00013 -0.00008 -0.00044 -0.00051 2.77439 R23 2.79696 -0.00011 -0.00019 -0.00029 -0.00047 2.79648 R24 2.77701 -0.00003 0.00022 -0.00054 -0.00032 2.77669 R25 2.98674 -0.00013 0.00062 -0.00042 0.00020 2.98694 R26 2.53914 0.00021 0.00013 0.00023 0.00036 2.53951 R27 2.04348 -0.00003 0.00007 -0.00011 -0.00004 2.04344 R28 2.73515 0.00001 -0.00061 0.00018 -0.00043 2.73472 R29 2.54684 0.00006 0.00019 0.00020 0.00039 2.54723 R30 2.05691 0.00003 0.00015 -0.00001 0.00014 2.05705 R31 2.51902 -0.00022 0.00016 -0.00011 0.00005 2.51907 R32 2.79144 -0.00004 -0.00000 -0.00009 -0.00009 2.79135 R33 2.04991 -0.00005 0.00017 -0.00022 -0.00005 2.04986 R34 2.57989 -0.00001 0.00002 -0.00001 0.00001 2.57990 R35 2.04009 -0.00001 0.00013 -0.00011 0.00002 2.04011 R36 2.78658 -0.00001 -0.00007 0.00003 -0.00004 2.78654 R37 2.64443 0.00006 -0.00022 0.00023 0.00001 2.64444 R38 2.64237 0.00025 -0.00024 0.00056 0.00032 2.64269 R39 2.61437 -0.00018 0.00007 -0.00032 -0.00025 2.61413 R40 2.04794 -0.00003 0.00024 -0.00020 0.00003 2.04797 R41 2.64252 0.00012 -0.00015 0.00030 0.00015 2.64267 R42 2.04792 0.00001 0.00013 -0.00006 0.00006 2.04798 R43 2.64063 0.00007 -0.00012 0.00017 0.00004 2.64067 R44 2.70946 -0.00003 0.00020 -0.00017 0.00003 2.70949 R45 2.61642 -0.00022 0.00013 -0.00042 -0.00029 2.61612 R46 2.04809 0.00003 0.00011 0.00000 0.00011 2.04820 R47 2.04583 -0.00005 0.00013 -0.00019 -0.00006 2.04577 A1 1.55347 0.00009 -0.00026 0.00042 0.00016 1.55363 A2 1.86931 -0.00012 0.00034 -0.00106 -0.00072 1.86858 A3 1.79658 0.00003 0.00057 -0.00049 0.00007 1.79665 A4 1.79624 -0.00004 0.00028 -0.00029 -0.00000 1.79624 A5 1.90810 -0.00015 -0.00031 -0.00005 -0.00036 1.90774 A6 2.09678 -0.00001 0.00008 -0.00016 -0.00009 2.09670 A7 2.27817 0.00016 0.00024 0.00024 0.00048 2.27865 A8 1.95500 -0.00003 0.00019 -0.00021 -0.00002 1.95498 A9 1.99778 0.00009 -0.00041 0.00051 0.00010 1.99789 A10 2.15929 -0.00001 0.00005 -0.00002 0.00002 2.15932 A11 2.12611 -0.00007 0.00036 -0.00049 -0.00013 2.12598 A12 1.92605 0.00008 -0.00013 0.00031 0.00018 1.92623 A13 2.21137 0.00001 -0.00021 0.00019 -0.00002 2.21135 A14 2.14576 -0.00008 0.00034 -0.00050 -0.00016 2.14560 A15 1.93125 0.00029 -0.00038 0.00118 0.00081 1.93206 A16 1.88813 -0.00011 0.00020 -0.00023 -0.00004 1.88809 A17 1.90242 -0.00002 -0.00040 0.00039 -0.00001 1.90241 A18 1.95981 -0.00003 0.00009 -0.00006 0.00003 1.95984 A19 1.87649 -0.00016 0.00012 -0.00092 -0.00080 1.87569 A20 1.90504 0.00004 0.00036 -0.00035 0.00001 1.90505 A21 1.97266 -0.00001 -0.00083 0.00067 -0.00016 1.97250 A22 2.00606 -0.00003 -0.00006 0.00060 0.00054 2.00660 A23 2.00677 -0.00013 0.00043 -0.00149 -0.00106 2.00571 A24 2.12580 0.00008 0.00107 -0.00095 0.00012 2.12592 A25 2.10516 0.00012 -0.00013 0.00074 0.00061 2.10577 A26 2.03547 -0.00004 -0.00100 0.00033 -0.00067 2.03480 A27 2.15336 0.00005 0.00121 -0.00113 0.00009 2.15345 A28 1.94413 0.00000 0.00042 0.00025 0.00067 1.94481 A29 2.07906 -0.00008 -0.00032 0.00024 -0.00007 2.07899 A30 2.10239 0.00008 -0.00041 0.00015 -0.00025 2.10215 A31 2.09951 0.00009 -0.00025 0.00044 0.00018 2.09970 A32 2.08270 -0.00005 0.00032 -0.00035 -0.00003 2.08267 A33 2.10088 -0.00003 -0.00008 -0.00008 -0.00016 2.10071 A34 2.10761 0.00013 -0.00003 0.00032 0.00029 2.10790 A35 2.07180 0.00003 -0.00025 0.00017 -0.00008 2.07172 A36 2.08780 -0.00016 0.00014 -0.00035 -0.00021 2.08759 A37 2.03063 -0.00001 0.00114 -0.00023 0.00092 2.03155 A38 2.06345 -0.00004 -0.00049 -0.00017 -0.00066 2.06279 A39 2.17377 0.00005 -0.00054 0.00029 -0.00025 2.17353 A40 2.13303 0.00009 -0.00114 0.00039 -0.00075 2.13227 A41 2.05629 -0.00007 0.00038 -0.00097 -0.00059 2.05570 A42 2.11504 0.00007 -0.00094 0.00071 -0.00023 2.11481 A43 2.10362 0.00000 0.00077 0.00019 0.00095 2.10457 A44 2.18934 -0.00010 0.00020 -0.00067 -0.00046 2.18887 A45 2.02763 -0.00000 0.00043 -0.00054 -0.00010 2.02753 A46 2.14744 -0.00009 -0.00029 -0.00016 -0.00045 2.14699 A47 1.93103 0.00002 -0.00036 0.00052 0.00016 1.93119 A48 1.93981 0.00008 -0.00022 0.00065 0.00043 1.94023 A49 1.98899 -0.00002 0.00015 -0.00019 -0.00004 1.98895 A50 2.19585 -0.00020 0.00021 -0.00075 -0.00054 2.19531 A51 2.09808 0.00022 -0.00034 0.00091 0.00057 2.09865 A52 1.93405 -0.00010 0.00021 -0.00044 -0.00024 1.93381 A53 2.09947 0.00013 0.00010 0.00043 0.00053 2.10000 A54 2.24965 -0.00003 -0.00031 0.00001 -0.00029 2.24936 A55 1.99321 0.00007 -0.00026 0.00042 0.00015 1.99336 A56 2.07769 0.00003 -0.00015 0.00017 0.00002 2.07770 A57 2.21229 -0.00010 0.00041 -0.00058 -0.00017 2.21212 A58 2.12046 -0.00008 0.00034 -0.00049 -0.00015 2.12032 A59 2.08866 0.00003 -0.00015 0.00016 0.00001 2.08867 A60 2.07406 0.00006 -0.00019 0.00033 0.00014 2.07420 A61 2.10890 -0.00003 0.00012 -0.00020 -0.00007 2.10883 A62 2.10133 0.00003 -0.00028 0.00029 0.00001 2.10135 A63 2.07295 -0.00000 0.00015 -0.00009 0.00006 2.07301 A64 2.09046 -0.00003 0.00028 -0.00027 0.00001 2.09047 A65 2.09885 -0.00000 0.00025 -0.00022 0.00002 2.09887 A66 2.09387 0.00004 -0.00053 0.00049 -0.00004 2.09384 A67 2.09361 0.00008 -0.00059 0.00061 0.00001 2.09362 A68 2.09425 -0.00015 0.00024 -0.00037 -0.00013 2.09412 A69 2.09532 0.00007 0.00035 -0.00023 0.00012 2.09544 A70 2.09036 -0.00002 0.00046 -0.00038 0.00008 2.09044 A71 2.09355 0.00002 -0.00055 0.00047 -0.00008 2.09346 A72 2.09928 -0.00001 0.00010 -0.00009 0.00000 2.09928 A73 2.10898 -0.00006 -0.00008 -0.00009 -0.00017 2.10881 A74 2.07645 0.00003 -0.00036 0.00033 -0.00003 2.07642 A75 2.09775 0.00003 0.00044 -0.00024 0.00020 2.09795 A76 3.13652 0.00044 -0.00004 0.00464 0.00459 3.14112 A77 3.14189 -0.00001 -0.00004 -0.00050 -0.00053 3.14135 D1 0.00986 -0.00003 -0.00168 0.00075 -0.00093 0.00893 D2 3.12661 -0.00003 -0.00080 -0.00069 -0.00148 3.12513 D3 -0.00893 0.00003 0.00161 -0.00053 0.00108 -0.00784 D4 3.13745 0.00001 0.00062 -0.00008 0.00055 3.13799 D5 -0.81849 -0.00001 -0.00175 0.00028 -0.00148 -0.81997 D6 1.72973 0.00008 -0.00112 0.00040 -0.00072 1.72901 D7 2.95234 -0.00003 -0.00097 0.00009 -0.00087 2.95146 D8 -0.00748 -0.00004 -0.00004 -0.00128 -0.00132 -0.00880 D9 3.13399 -0.00000 0.00036 -0.00021 0.00016 3.13415 D10 0.00722 0.00002 -0.00059 0.00118 0.00058 0.00780 D11 -3.13233 0.00001 0.00155 -0.00086 0.00069 -3.13164 D12 0.00022 -0.00002 -0.00096 -0.00005 -0.00102 -0.00080 D13 3.12641 0.00002 -0.00043 0.00138 0.00095 3.12736 D14 0.00460 0.00004 0.00062 0.00084 0.00147 0.00606 D15 -3.13688 -0.00000 0.00023 -0.00021 0.00002 -3.13685 D16 -0.00494 -0.00000 0.00102 -0.00075 0.00027 -0.00467 D17 3.13469 0.00001 -0.00102 0.00120 0.00017 3.13486 D18 -3.12901 -0.00005 0.00042 -0.00238 -0.00196 -3.13097 D19 0.01062 -0.00003 -0.00163 -0.00043 -0.00206 0.00856 D20 -0.85664 -0.00003 0.00143 -0.00442 -0.00299 -0.85963 D21 -3.01030 -0.00010 0.00142 -0.00494 -0.00351 -3.01382 D22 1.20338 -0.00007 0.00111 -0.00460 -0.00350 1.19988 D23 2.26582 0.00002 0.00208 -0.00264 -0.00056 2.26527 D24 0.11216 -0.00005 0.00208 -0.00316 -0.00108 0.11108 D25 -1.95734 -0.00002 0.00176 -0.00283 -0.00107 -1.95840 D26 -0.00790 0.00002 0.00125 -0.00074 0.00051 -0.00740 D27 -3.12618 0.00003 0.00041 0.00063 0.00104 -3.12514 D28 0.00077 0.00001 0.00004 0.00032 0.00037 0.00114 D29 -3.13964 -0.00001 -0.00040 0.00011 -0.00029 -3.13994 D30 1.14506 0.00006 0.00190 0.00030 0.00220 1.14726 D31 -1.35732 0.00001 0.00171 -0.00048 0.00123 -1.35609 D32 -2.66515 -0.00002 0.00127 -0.00039 0.00087 -2.66428 D33 -3.02645 0.00010 0.00195 0.00079 0.00274 -3.02371 D34 0.75436 0.00005 0.00176 0.00001 0.00177 0.75613 D35 -0.55347 0.00001 0.00131 0.00010 0.00141 -0.55206 D36 -0.93073 0.00003 0.00253 -0.00029 0.00224 -0.92849 D37 2.85008 -0.00002 0.00234 -0.00107 0.00127 2.85135 D38 1.54225 -0.00006 0.00189 -0.00098 0.00091 1.54316 D39 -0.03426 -0.00007 0.00048 -0.00211 -0.00163 -0.03589 D40 -2.56445 -0.00010 -0.00077 -0.00123 -0.00200 -2.56645 D41 2.45694 -0.00001 0.00043 -0.00131 -0.00088 2.45606 D42 -0.07325 -0.00005 -0.00082 -0.00043 -0.00125 -0.07449 D43 0.09876 -0.00004 -0.00002 -0.00127 -0.00130 0.09746 D44 2.67262 -0.00006 0.00075 -0.00220 -0.00145 2.67117 D45 -2.36208 -0.00000 0.00108 -0.00136 -0.00028 -2.36236 D46 0.21178 -0.00002 0.00186 -0.00228 -0.00042 0.21136 D47 -2.87193 -0.00001 0.00066 0.00216 0.00281 -2.86912 D48 0.28461 -0.00001 0.00117 0.00199 0.00316 0.28777 D49 -0.27111 0.00004 0.00211 0.00090 0.00301 -0.26811 D50 2.88543 0.00004 0.00262 0.00073 0.00335 2.88878 D51 2.29956 0.00007 0.00150 0.00201 0.00351 2.30307 D52 -0.82708 0.00008 0.00202 0.00184 0.00386 -0.82323 D53 0.06010 -0.00005 -0.00252 -0.00242 -0.00493 0.05517 D54 3.06578 -0.00005 -0.00096 -0.00294 -0.00389 3.06189 D55 -2.49779 -0.00007 -0.00325 -0.00163 -0.00489 -2.50267 D56 0.50789 -0.00006 -0.00169 -0.00215 -0.00385 0.50405 D57 1.22338 -0.00005 -0.00267 -0.00279 -0.00547 1.21792 D58 -2.05412 -0.00004 -0.00111 -0.00331 -0.00443 -2.05855 D59 -0.20693 0.00003 -0.00169 0.00101 -0.00068 -0.20761 D60 -2.55981 -0.00001 -0.00050 -0.00057 -0.00107 -2.56088 D61 2.31134 0.00004 -0.00208 0.00226 0.00018 2.31152 D62 -0.04154 -0.00001 -0.00089 0.00068 -0.00022 -0.04175 D63 3.13570 -0.00002 0.00021 -0.00087 -0.00066 3.13503 D64 -0.19949 -0.00000 -0.00067 -0.00001 -0.00068 -0.20017 D65 -0.02100 -0.00002 -0.00031 -0.00070 -0.00101 -0.02201 D66 2.92700 -0.00001 -0.00118 0.00016 -0.00103 2.92597 D67 -2.84586 0.00002 -0.00170 0.00085 -0.00084 -2.84671 D68 0.47436 0.00002 -0.00231 0.00142 -0.00089 0.47347 D69 0.48536 -0.00000 -0.00087 -0.00001 -0.00087 0.48449 D70 -2.47760 -0.00000 -0.00148 0.00056 -0.00092 -2.47852 D71 -0.25394 -0.00008 0.00124 -0.00139 -0.00015 -0.25409 D72 2.69641 -0.00009 0.00192 -0.00205 -0.00013 2.69629 D73 2.74828 0.00007 0.00184 0.00178 0.00362 2.75190 D74 -0.25278 0.00007 0.00011 0.00246 0.00257 -0.25021 D75 -0.09815 -0.00001 0.00184 0.00029 0.00213 -0.09601 D76 3.01717 -0.00002 0.00278 -0.00124 0.00154 3.01871 D77 1.23778 0.00000 0.00216 -0.00006 0.00210 1.23988 D78 -1.93009 -0.00001 0.00310 -0.00159 0.00151 -1.92858 D79 -2.69592 0.00003 0.00092 0.00148 0.00240 -2.69352 D80 0.41940 0.00002 0.00186 -0.00005 0.00181 0.42121 D81 0.00667 -0.00003 -0.00131 0.00024 -0.00106 0.00560 D82 -3.13621 -0.00001 -0.00082 0.00047 -0.00035 -3.13655 D83 -3.14023 -0.00001 -0.00021 -0.00026 -0.00046 -3.14069 D84 0.00008 0.00001 0.00028 -0.00003 0.00025 0.00034 D85 -3.11653 -0.00001 -0.00100 -0.00082 -0.00181 -3.11835 D86 0.02524 -0.00001 -0.00096 -0.00096 -0.00192 0.02331 D87 0.02639 -0.00003 -0.00150 -0.00106 -0.00256 0.02383 D88 -3.11502 -0.00003 -0.00147 -0.00120 -0.00267 -3.11769 D89 -3.13997 -0.00000 -0.00011 -0.00008 -0.00019 -3.14016 D90 0.00340 -0.00001 -0.00013 -0.00020 -0.00033 0.00307 D91 0.00144 -0.00000 -0.00014 0.00006 -0.00008 0.00136 D92 -3.13837 -0.00000 -0.00016 -0.00006 -0.00023 -3.13859 D93 3.14051 0.00000 0.00007 0.00011 0.00019 3.14070 D94 -0.00099 0.00000 0.00015 -0.00001 0.00014 -0.00085 D95 -0.00091 0.00000 0.00011 -0.00002 0.00008 -0.00083 D96 3.14077 -0.00000 0.00018 -0.00015 0.00004 3.14081 D97 -0.00093 -0.00000 0.00007 -0.00004 0.00002 -0.00091 D98 -3.14154 -0.00000 0.00004 -0.00008 -0.00005 -3.14158 D99 3.13890 0.00000 0.00009 0.00008 0.00017 3.13907 D100 -0.00170 0.00000 0.00006 0.00004 0.00010 -0.00160 D101 -0.00013 0.00000 0.00004 -0.00001 0.00003 -0.00009 D102 -3.14120 0.00000 0.00003 0.00005 0.00008 -3.14112 D103 3.14048 0.00000 0.00007 0.00003 0.00010 3.14058 D104 -0.00060 0.00000 0.00006 0.00009 0.00015 -0.00045 D105 0.00065 0.00000 -0.00007 0.00004 -0.00003 0.00062 D106 -3.14129 0.00000 -0.00009 0.00006 -0.00003 -3.14132 D107 -3.14146 -0.00000 -0.00006 -0.00002 -0.00008 -3.14153 D108 -0.00022 -0.00000 -0.00008 0.00000 -0.00007 -0.00029 D109 -0.00013 -0.00000 -0.00000 -0.00003 -0.00003 -0.00015 D110 3.14138 0.00000 -0.00008 0.00010 0.00002 3.14139 D111 -3.14136 -0.00000 0.00001 -0.00004 -0.00003 -3.14139 D112 0.00014 0.00000 -0.00006 0.00008 0.00002 0.00016 Item Value Threshold Converged? Maximum Force 0.000762 0.000002 NO RMS Force 0.000108 0.000001 NO Maximum Displacement 0.014624 0.000006 NO RMS Displacement 0.002322 0.000004 NO Predicted change in Energy=-6.104901D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.718204 5.280710 7.310148 2 9 0 -1.133630 7.894718 3.788788 3 9 0 3.826088 9.713752 3.931654 4 8 0 3.136479 5.676808 4.875936 5 1 0 3.371346 5.429841 3.955334 6 7 0 5.343719 7.392130 0.972607 7 7 0 4.494764 5.999913 2.519373 8 7 0 5.002449 7.107733 3.111459 9 7 0 2.014814 7.547294 8.468747 10 7 0 -0.443669 9.371859 15.437500 11 6 0 4.719687 6.220814 1.238434 12 6 0 5.499052 7.923603 2.172393 13 6 0 4.932017 7.260783 4.555626 14 6 0 3.527192 6.987263 5.055572 15 6 0 2.380909 8.043852 4.914336 16 6 0 1.040764 7.524083 4.562538 17 6 0 0.085175 8.358011 4.118304 18 6 0 0.281281 9.788311 4.218442 19 6 0 1.557727 10.221025 4.199197 20 6 0 2.589486 9.396446 4.379543 21 6 0 3.035614 7.615929 6.287876 22 6 0 2.284192 6.929193 7.358223 23 6 0 1.078034 5.485628 8.888008 24 6 0 1.328261 6.744610 9.352969 25 6 0 0.941052 7.293373 10.665712 26 6 0 0.266994 6.514897 11.613277 27 6 0 -0.091303 7.044159 12.840111 28 6 0 0.223048 8.373019 13.141692 29 6 0 0.896981 9.160572 12.204539 30 6 0 1.250105 8.620619 10.979672 31 6 0 -0.145676 8.925998 14.412138 32 1 0 4.423987 5.512519 0.477775 33 1 0 5.953460 8.875857 2.402567 34 1 0 0.834164 6.469193 4.680134 35 1 0 -0.576807 10.408527 4.471309 36 1 0 3.642409 8.420405 6.689473 37 1 0 0.563172 4.672505 9.377135 38 1 0 0.017439 5.482587 11.397514 39 1 0 -0.613138 6.432911 13.567135 40 1 0 1.140766 10.190413 12.438533 41 1 0 1.772180 9.224505 10.248424 42 1 0 5.271093 8.260644 4.807120 43 1 0 5.595121 6.528987 5.023732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.231249 0.000000 3 F 5.958965 5.284704 0.000000 4 O 2.844958 4.933036 4.202874 0.000000 5 H 3.742979 5.137915 4.308045 0.981664 0.000000 6 N 7.600452 7.080926 4.055748 4.801064 4.078908 7 N 5.583732 6.072933 4.029177 2.739110 1.910244 8 N 5.635003 6.223310 2.974539 2.939859 2.487558 9 N 2.562758 5.651144 5.344106 4.202992 5.166690 10 N 9.352275 11.762249 12.277305 11.748085 12.725329 11 C 6.838011 6.600574 4.500286 4.004236 3.134518 12 C 6.904796 6.826861 3.016362 4.235443 3.731603 13 C 4.672973 6.146706 2.762151 2.415685 2.479596 14 C 3.356766 4.914416 2.964165 1.379210 1.913211 15 C 3.716725 3.693384 2.417183 2.485006 2.955284 16 C 3.611233 2.337531 3.598708 2.811167 3.191576 17 C 4.724874 1.344882 3.983378 4.131986 4.404504 18 C 5.651712 2.402556 3.557170 5.048654 5.349204 19 C 5.840418 3.580998 2.339736 4.858018 5.128755 20 C 5.127071 4.057804 1.352949 3.792270 4.065121 21 C 2.869470 4.868857 3.252306 2.400820 3.214413 22 C 1.743603 5.035337 4.676814 2.908026 3.874225 23 C 1.715066 6.057823 7.070664 4.513365 5.440006 24 C 2.543261 6.192235 6.666754 4.945066 5.919229 25 C 3.989309 7.208191 7.715517 6.399585 7.376195 26 C 4.705969 8.067731 9.050257 7.370759 8.334173 27 C 6.079849 9.150757 10.091248 8.701512 9.671361 28 C 6.767922 9.462884 9.980194 9.169534 10.147081 29 C 6.299428 8.749323 8.793538 8.417861 9.385639 30 C 4.983926 7.610384 7.583217 7.034203 8.001378 31 C 8.197587 10.718917 11.235480 10.595703 11.573129 32 H 7.352300 6.893822 5.471483 4.585683 3.634323 33 H 7.412613 7.287736 2.750617 4.928169 4.577491 34 H 3.018442 2.588210 4.476493 2.442717 2.835997 35 H 6.294489 2.663667 4.489924 6.028381 6.375065 36 H 3.734365 5.612564 3.051566 3.327492 4.061091 37 H 2.444677 6.670189 8.106421 5.281224 6.152668 38 H 4.431695 8.064494 9.388697 7.231674 8.163181 39 H 6.775885 9.900701 11.104645 9.495697 10.453181 40 H 7.123127 9.233698 8.933373 9.030413 9.980140 41 H 4.918323 7.206870 6.660292 6.581116 7.520624 42 H 5.269552 6.495490 2.228454 3.352242 3.513976 43 H 4.670801 6.976131 3.803268 2.606334 2.700884 6 7 8 9 10 6 N 0.000000 7 N 2.247549 0.000000 8 N 2.184499 1.354834 0.000000 9 N 8.203523 6.628694 6.149773 0.000000 10 N 15.704977 14.235032 13.664470 7.611616 0.000000 11 C 1.353536 1.319163 2.091603 7.832835 15.433820 12 C 1.321392 2.197629 1.339441 7.205942 14.607410 13 C 3.608985 2.434607 1.453961 4.889241 12.319490 14 C 4.487124 2.888487 2.443454 3.775008 11.368310 15 C 4.973953 3.792349 3.316497 3.607552 10.976285 16 C 5.605393 4.292753 4.239566 4.025889 11.130257 17 C 6.203275 5.249922 5.172670 4.827745 11.376808 18 C 6.473438 5.915423 5.540788 5.108070 11.250166 19 C 5.722523 5.409786 4.768844 5.058342 11.446664 20 C 4.817706 4.315872 3.559302 4.524511 11.466432 21 C 5.799096 4.352268 3.770454 2.408930 9.945066 22 C 7.095851 5.400432 5.045374 1.299183 8.870319 23 C 9.191539 7.245553 7.169433 2.302998 7.766223 24 C 9.315237 7.568312 7.251755 1.377499 6.860299 25 C 10.646573 8.981356 8.578819 2.458474 5.385863 26 C 11.822289 10.041829 9.749712 3.742831 4.826175 27 C 13.057495 11.341961 10.981667 4.878288 3.505536 28 C 13.238959 11.692427 11.182539 5.072343 2.590932 29 C 12.208897 10.804455 10.185927 4.219995 3.506283 30 C 10.881553 9.432527 8.847467 2.835763 4.827574 31 C 14.598191 13.097080 12.550483 6.472437 1.157134 32 H 2.150280 2.100163 3.132989 8.590696 16.198209 33 H 2.148957 3.226839 2.129134 7.353677 14.528550 34 H 5.910470 4.276576 4.499230 4.112155 11.215135 35 H 7.509473 6.997625 6.623634 5.557218 11.015887 36 H 6.052632 4.896430 4.046603 2.564606 9.702024 37 H 10.044206 8.015505 8.055818 3.346169 7.734707 38 H 11.861462 9.956679 9.805617 4.102462 5.626770 39 H 13.965184 12.179129 11.887445 5.843076 3.487751 40 H 12.528473 11.278267 10.555084 4.848632 3.489165 41 H 10.107139 8.806173 8.114901 2.457470 5.644308 42 H 3.932312 3.308683 2.068004 4.951741 12.120160 43 H 4.149678 2.786130 2.083986 5.071852 12.369134 11 12 13 14 15 11 C 0.000000 12 C 2.092649 0.000000 13 C 3.482869 2.537845 0.000000 14 C 4.071858 3.616307 1.516012 0.000000 15 C 4.722881 4.153977 2.692586 1.565341 0.000000 16 C 5.126661 5.074322 3.900157 2.591058 1.479835 17 C 5.860031 5.769345 4.988691 3.821636 2.450053 18 C 6.427046 5.906656 5.303907 4.368362 2.817063 19 C 5.896253 4.992006 4.502878 3.881931 2.434982 20 C 4.948632 3.937810 3.174825 2.672165 1.469360 21 C 5.502663 4.806286 2.592906 1.468143 1.580623 22 C 6.624595 6.181991 3.869817 2.617370 2.687825 23 C 8.504006 8.401702 6.064149 4.789661 4.902251 24 C 8.810324 8.387263 6.022291 4.833405 4.743159 25 C 10.212837 9.659659 7.298083 6.185103 5.976181 26 C 11.293817 10.885273 8.492892 7.338632 7.189030 27 C 12.586597 12.075831 9.690891 8.584625 8.362364 28 C 12.905010 12.180464 9.855556 8.844378 8.511998 29 C 11.979596 11.106444 8.854185 7.921428 7.523043 30 C 10.615497 9.803445 7.528213 6.553468 6.196747 31 C 14.301617 13.515883 11.211902 10.236893 9.867627 32 H 1.080612 3.137008 4.465802 4.892375 5.501353 33 H 3.150659 1.079933 2.878797 4.061034 4.445710 34 H 5.196564 5.492290 4.175466 2.767987 2.219644 35 H 7.486071 6.955280 6.345277 5.374869 3.812617 36 H 5.975998 4.908966 2.749748 2.176420 2.210042 37 H 9.268890 9.318844 7.002353 5.728825 5.881048 38 H 11.218869 11.004976 8.609674 7.402881 7.360548 39 H 13.434317 13.016189 10.613266 9.481369 9.296794 40 H 12.410020 11.380980 9.224778 8.394242 7.922071 41 H 9.944339 8.989115 6.800641 5.920391 5.496998 42 H 4.147346 2.665961 1.085331 2.173572 2.900286 43 H 3.897414 3.175581 1.092866 2.118340 3.554989 16 17 18 19 20 16 C 0.000000 17 C 1.343849 0.000000 18 C 2.412870 1.447150 0.000000 19 C 2.769976 2.376084 1.347934 0.000000 20 C 2.436754 2.723631 2.346768 1.333035 0.000000 21 C 2.639063 3.736686 4.072855 3.651473 2.647830 22 C 3.117028 4.168246 4.695149 4.619887 3.879830 23 C 4.781880 5.655654 6.399432 6.681245 6.156723 24 C 4.861940 5.616943 6.060004 6.220891 5.775629 25 C 6.108347 6.688388 6.944588 7.125114 6.830533 26 C 7.164502 7.720411 8.086966 8.388680 8.125528 27 C 8.368400 8.821977 9.055515 9.352923 9.181563 28 C 8.659748 9.024454 9.034978 9.228473 9.133602 29 C 7.816582 8.166415 8.034357 8.102262 8.009418 30 C 6.513511 6.964510 6.929383 6.973576 6.779200 31 C 10.019363 10.312077 10.239009 10.434694 10.409390 32 H 5.672555 6.338420 7.031145 6.650899 5.802936 33 H 5.534199 6.135853 6.025246 4.935568 3.936467 34 H 1.081344 2.108143 3.396377 3.851115 3.426415 35 H 3.308304 2.183449 1.088543 2.159962 3.325378 36 H 3.477902 4.389615 4.390254 3.713436 2.719757 37 H 5.616042 6.439467 7.270697 7.654166 7.169205 38 H 7.206372 7.826848 8.375437 8.754487 8.437158 39 H 9.220023 9.668199 9.972801 10.335411 10.171096 40 H 8.315684 8.584764 8.274677 8.249936 8.226572 41 H 5.979607 6.416788 6.237093 6.134508 5.928011 42 H 4.300934 5.232370 5.251526 4.242847 2.943448 43 H 4.684558 5.875767 6.285585 5.532771 4.203706 21 22 23 24 25 21 C 0.000000 22 C 1.477121 0.000000 23 C 3.889858 2.424652 0.000000 24 C 3.615114 2.219659 1.365224 0.000000 25 C 4.863814 3.588333 2.539082 1.474573 0.000000 26 C 6.102248 4.727178 3.023949 2.507598 1.399378 27 C 7.282604 5.975557 4.406300 3.776910 2.419891 28 C 7.447047 6.307254 5.211703 4.269383 2.794931 29 C 6.478162 5.512729 4.953521 3.762224 2.419992 30 C 5.119609 4.128577 3.772643 2.484287 1.398451 31 C 8.822728 7.723289 6.621904 5.703169 4.228729 32 H 6.333181 7.343450 9.051417 9.480012 10.913127 33 H 5.019648 6.466186 8.793428 8.616424 9.793266 34 H 2.957401 3.079991 4.328172 4.706949 6.042999 35 H 4.914072 5.350267 6.817673 6.394074 7.097797 36 H 1.084740 2.125016 4.474650 3.906121 4.937409 37 H 4.931556 3.482895 1.079582 2.208974 2.944856 38 H 6.306261 4.852495 2.724425 2.736991 2.160449 39 H 8.228034 6.869600 5.064744 4.650310 3.402081 40 H 6.931738 6.144307 5.894502 4.629191 3.402295 41 H 4.457547 3.726107 4.038783 2.673721 2.143402 42 H 2.757836 4.147586 6.475809 6.205564 7.349011 43 H 3.054599 4.070905 6.035338 6.082342 7.353678 26 27 28 29 30 26 C 0.000000 27 C 1.383336 0.000000 28 C 2.406367 1.398440 0.000000 29 C 2.783177 2.420714 1.397383 0.000000 30 C 2.408740 2.783134 2.406342 1.384394 0.000000 31 C 3.717167 2.452660 1.433798 2.452682 3.717968 32 H 11.928317 13.249948 13.645700 12.777522 11.402791 33 H 11.079134 12.199861 12.182745 11.033028 9.785368 34 H 6.956453 8.232393 8.694595 7.991504 6.669769 35 H 8.178023 9.032804 8.941958 7.970715 6.992354 36 H 6.266437 7.325640 7.302425 6.204932 4.916199 37 H 2.912467 4.247975 5.289743 5.314922 4.315972 38 H 1.083740 2.128713 3.382163 3.866840 3.397249 39 H 2.144508 1.083744 2.155047 3.402537 3.866873 40 H 3.867033 3.402671 2.153964 1.083862 2.145805 41 H 3.386796 3.865659 3.390551 2.143933 1.082573 42 H 8.626263 9.734684 9.744766 8.640864 7.375522 43 H 8.474151 9.679700 9.907618 8.975620 7.663374 31 32 33 34 35 31 C 0.000000 32 H 15.056564 0.000000 33 H 13.469661 4.166072 0.000000 34 H 10.085032 5.609089 6.098077 0.000000 35 H 10.060013 8.057738 7.019485 4.189606 0.000000 36 H 8.616540 6.903032 4.891417 3.966221 5.164752 37 H 6.629173 9.737049 9.765653 5.036203 7.633389 38 H 4.579480 11.775367 11.298659 6.838394 8.519996 39 H 2.673581 14.055287 13.180887 9.004154 9.926777 40 H 2.673723 13.256016 11.207618 8.610123 8.153177 41 H 4.593887 10.783158 8.897311 6.283110 6.347811 42 H 11.047192 5.197404 2.574099 4.786623 6.238919 43 H 11.262530 4.803175 3.536483 4.773715 7.310862 36 37 38 39 40 36 H 0.000000 37 H 5.545447 0.000000 38 H 6.628486 2.244102 0.000000 39 H 8.328388 4.694554 2.451122 0.000000 40 H 6.514816 6.336646 4.950677 4.297527 0.000000 41 H 4.100057 4.789734 4.289694 4.949403 2.475528 42 H 2.494271 7.478255 8.874219 10.709932 8.889436 43 H 3.188297 6.907905 8.534084 10.561318 9.392901 41 42 43 41 H 0.000000 42 H 6.540582 0.000000 43 H 7.012710 1.774979 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3199212 0.0637827 0.0616203 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.2971524292 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.001194 0.000394 0.000011 Rot= 1.000000 -0.000006 0.000015 -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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2641 2463. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2508 1753. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11891681 A.U. after 10 cycles NFock= 10 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 0.000009652 -0.000087556 0.000052385 2 9 0.000209402 0.000070044 0.000035889 3 9 0.000264062 0.000022757 -0.000007992 4 8 0.000005945 -0.000092170 -0.000320968 5 1 -0.000004537 -0.000039353 0.000135188 6 7 -0.000014002 0.000165580 0.000111286 7 7 -0.000142031 -0.000084945 0.000033233 8 7 -0.000004967 0.000097302 0.000121678 9 7 0.000042495 0.000038407 -0.000073290 10 7 -0.000208214 0.000352190 0.000791739 11 6 0.000087371 -0.000132993 0.000094392 12 6 0.000033970 0.000057132 -0.000304253 13 6 0.000156571 -0.000058304 -0.000103332 14 6 0.000078657 0.000223531 0.000121630 15 6 -0.000194864 -0.000091574 0.000145129 16 6 0.000221868 0.000094148 0.000060580 17 6 -0.000379938 -0.000125802 -0.000206174 18 6 0.000007004 0.000070747 0.000133790 19 6 0.000179172 -0.000186153 -0.000216202 20 6 -0.000360874 0.000098699 0.000112709 21 6 0.000013806 0.000023790 -0.000155658 22 6 -0.000017980 0.000124442 0.000044837 23 6 -0.000041940 -0.000055459 -0.000033595 24 6 -0.000021769 -0.000076494 0.000042415 25 6 -0.000009590 -0.000063397 -0.000017577 26 6 -0.000047902 -0.000069417 0.000027120 27 6 -0.000033034 -0.000073840 0.000031747 28 6 0.000030829 0.000027404 -0.000014610 29 6 0.000042028 0.000040565 -0.000062756 30 6 0.000028084 0.000156241 0.000078916 31 6 0.000194240 -0.000386936 -0.000834103 32 1 -0.000011047 0.000005486 0.000030961 33 1 -0.000020190 -0.000021153 0.000046394 34 1 -0.000014027 0.000015068 0.000042173 35 1 -0.000003755 -0.000022844 0.000050870 36 1 -0.000000604 -0.000023942 -0.000016746 37 1 0.000004265 0.000044781 0.000011711 38 1 -0.000004390 0.000045317 0.000018014 39 1 0.000004772 -0.000005837 -0.000021737 40 1 0.000005449 -0.000002344 -0.000011436 41 1 -0.000015887 -0.000014656 0.000026339 42 1 0.000052777 -0.000053981 0.000019874 43 1 -0.000120876 -0.000004482 -0.000020568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834103 RMS 0.000153969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890920 RMS 0.000081287 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= -6.32D-06 DEPred=-6.10D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 5.0454D-01 6.0212D-02 Trust test= 1.04D+00 RLast= 2.01D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00300 0.00891 0.01054 0.01095 0.01155 Eigenvalues --- 0.01442 0.01583 0.01631 0.01640 0.01707 Eigenvalues --- 0.01774 0.01803 0.01864 0.02010 0.02050 Eigenvalues --- 0.02114 0.02123 0.02138 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02256 0.02336 0.02398 0.02492 0.02514 Eigenvalues --- 0.02524 0.02565 0.02654 0.02711 0.02904 Eigenvalues --- 0.03765 0.04657 0.05507 0.05757 0.06485 Eigenvalues --- 0.08502 0.09141 0.09235 0.10970 0.12732 Eigenvalues --- 0.12935 0.15730 0.15849 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16094 Eigenvalues --- 0.16896 0.17595 0.17892 0.20431 0.21071 Eigenvalues --- 0.22026 0.22834 0.22972 0.23161 0.23275 Eigenvalues --- 0.23849 0.24112 0.24402 0.24491 0.24617 Eigenvalues --- 0.24881 0.24995 0.25001 0.25911 0.26258 Eigenvalues --- 0.28997 0.29407 0.30428 0.30486 0.30999 Eigenvalues --- 0.33225 0.33261 0.34357 0.34517 0.34989 Eigenvalues --- 0.35249 0.35257 0.35334 0.35367 0.35451 Eigenvalues --- 0.35472 0.35493 0.35646 0.35788 0.35811 Eigenvalues --- 0.35926 0.36007 0.36039 0.40357 0.41125 Eigenvalues --- 0.42144 0.42669 0.42810 0.46026 0.46263 Eigenvalues --- 0.47003 0.47757 0.48049 0.48599 0.49524 Eigenvalues --- 0.50166 0.50707 0.51982 0.52480 0.53454 Eigenvalues --- 0.54640 0.55783 0.56329 0.58680 0.60693 Eigenvalues --- 0.62014 0.64911 1.44961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-7.82619514D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.97810 -0.53805 -0.23617 -0.30265 -0.05396 RFO-DIIS coefs: 0.06927 0.08346 Iteration 1 RMS(Cart)= 0.00449947 RMS(Int)= 0.00000693 Iteration 2 RMS(Cart)= 0.00000973 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29493 0.00010 -0.00006 0.00035 0.00029 3.29522 R2 3.24101 -0.00002 0.00030 -0.00027 0.00004 3.24104 R3 2.54146 -0.00022 -0.00115 0.00031 -0.00084 2.54061 R4 2.55670 0.00025 0.00144 -0.00035 0.00109 2.55779 R5 1.85508 -0.00012 0.00091 -0.00071 0.00020 1.85527 R6 2.60633 0.00015 -0.00050 0.00050 -0.00000 2.60633 R7 2.55781 0.00013 -0.00052 0.00050 -0.00002 2.55779 R8 2.49707 -0.00015 -0.00100 0.00024 -0.00076 2.49631 R9 2.56027 0.00003 0.00068 -0.00053 0.00016 2.56042 R10 2.49286 -0.00006 0.00008 -0.00012 -0.00005 2.49281 R11 2.53118 0.00011 0.00093 -0.00026 0.00067 2.53185 R12 2.74759 -0.00014 -0.00033 -0.00002 -0.00035 2.74724 R13 2.45510 -0.00002 -0.00047 0.00026 -0.00022 2.45488 R14 2.60310 0.00010 0.00011 0.00006 0.00017 2.60327 R15 2.18667 0.00089 -0.00131 0.00154 0.00023 2.18690 R16 2.04206 -0.00002 0.00009 -0.00017 -0.00008 2.04198 R17 2.04078 -0.00002 0.00009 -0.00014 -0.00005 2.04072 R18 2.86485 -0.00000 0.00074 -0.00015 0.00058 2.86543 R19 2.05098 -0.00003 -0.00004 -0.00009 -0.00014 2.05084 R20 2.06522 -0.00008 0.00013 -0.00034 -0.00021 2.06501 R21 2.95807 -0.00001 0.00087 0.00041 0.00128 2.95934 R22 2.77439 0.00001 -0.00053 -0.00002 -0.00055 2.77383 R23 2.79648 -0.00012 -0.00064 -0.00031 -0.00095 2.79553 R24 2.77669 -0.00004 -0.00026 -0.00022 -0.00048 2.77620 R25 2.98694 -0.00008 0.00077 -0.00046 0.00031 2.98725 R26 2.53951 0.00009 0.00058 -0.00011 0.00047 2.53998 R27 2.04344 -0.00001 0.00002 -0.00006 -0.00004 2.04340 R28 2.73472 0.00004 -0.00085 0.00019 -0.00066 2.73406 R29 2.54723 0.00006 0.00047 0.00023 0.00070 2.54793 R30 2.05705 0.00000 0.00030 -0.00015 0.00016 2.05721 R31 2.51907 -0.00017 -0.00001 0.00007 0.00006 2.51913 R32 2.79135 0.00006 -0.00004 0.00014 0.00010 2.79145 R33 2.04986 -0.00002 0.00008 -0.00013 -0.00005 2.04981 R34 2.57990 -0.00000 -0.00003 0.00007 0.00004 2.57994 R35 2.04011 -0.00003 0.00017 -0.00022 -0.00005 2.04006 R36 2.78654 0.00002 -0.00014 0.00017 0.00002 2.78656 R37 2.64444 0.00005 -0.00018 0.00024 0.00006 2.64450 R38 2.64269 0.00013 0.00029 0.00011 0.00040 2.64309 R39 2.61413 -0.00005 -0.00032 0.00011 -0.00021 2.61392 R40 2.04797 -0.00005 0.00027 -0.00032 -0.00006 2.04792 R41 2.64267 0.00005 0.00011 0.00004 0.00015 2.64282 R42 2.04798 -0.00001 0.00020 -0.00017 0.00003 2.04801 R43 2.64067 0.00004 -0.00004 0.00010 0.00006 2.64074 R44 2.70949 -0.00005 0.00022 -0.00026 -0.00004 2.70944 R45 2.61612 -0.00009 -0.00034 0.00002 -0.00032 2.61581 R46 2.04820 -0.00000 0.00026 -0.00018 0.00009 2.04829 R47 2.04577 -0.00003 0.00001 -0.00011 -0.00010 2.04567 A1 1.55363 0.00002 0.00019 -0.00020 -0.00001 1.55362 A2 1.86858 0.00011 -0.00073 0.00104 0.00031 1.86890 A3 1.79665 0.00001 0.00114 -0.00119 -0.00005 1.79660 A4 1.79624 -0.00008 0.00054 -0.00095 -0.00041 1.79583 A5 1.90774 0.00006 -0.00070 0.00068 -0.00002 1.90771 A6 2.09670 -0.00023 -0.00015 -0.00081 -0.00096 2.09573 A7 2.27865 0.00017 0.00089 0.00011 0.00100 2.27966 A8 1.95498 -0.00001 0.00026 -0.00028 -0.00002 1.95495 A9 1.99789 0.00004 -0.00075 0.00119 0.00044 1.99833 A10 2.15932 0.00000 0.00035 -0.00042 -0.00007 2.15925 A11 2.12598 -0.00004 0.00040 -0.00077 -0.00037 2.12561 A12 1.92623 -0.00004 -0.00023 0.00028 0.00005 1.92628 A13 2.21135 0.00007 0.00005 0.00018 0.00023 2.21158 A14 2.14560 -0.00003 0.00018 -0.00046 -0.00028 2.14532 A15 1.93206 -0.00026 -0.00001 -0.00067 -0.00068 1.93137 A16 1.88809 0.00009 0.00011 0.00056 0.00067 1.88876 A17 1.90241 0.00009 0.00003 -0.00003 0.00000 1.90241 A18 1.95984 0.00011 -0.00000 0.00083 0.00083 1.96067 A19 1.87569 0.00000 -0.00064 -0.00050 -0.00114 1.87455 A20 1.90505 -0.00003 0.00052 -0.00022 0.00031 1.90536 A21 1.97250 -0.00011 -0.00078 -0.00023 -0.00101 1.97149 A22 2.00660 -0.00001 0.00023 -0.00034 -0.00011 2.00649 A23 2.00571 0.00006 -0.00025 0.00051 0.00026 2.00597 A24 2.12592 0.00009 0.00035 0.00010 0.00045 2.12637 A25 2.10577 0.00006 0.00076 0.00030 0.00106 2.10683 A26 2.03480 0.00004 -0.00126 0.00012 -0.00114 2.03366 A27 2.15345 -0.00007 -0.00007 -0.00027 -0.00034 2.15311 A28 1.94481 0.00001 0.00118 -0.00024 0.00094 1.94575 A29 2.07899 0.00002 -0.00024 0.00035 0.00011 2.07910 A30 2.10215 -0.00002 -0.00011 0.00021 0.00010 2.10225 A31 2.09970 0.00006 -0.00011 0.00043 0.00032 2.10002 A32 2.08267 -0.00003 0.00029 -0.00030 -0.00001 2.08266 A33 2.10071 -0.00003 -0.00020 -0.00012 -0.00032 2.10040 A34 2.10790 0.00005 0.00054 -0.00028 0.00026 2.10815 A35 2.07172 0.00007 -0.00022 0.00032 0.00010 2.07182 A36 2.08759 -0.00012 -0.00035 -0.00020 -0.00054 2.08705 A37 2.03155 -0.00001 0.00181 -0.00043 0.00138 2.03293 A38 2.06279 -0.00001 -0.00105 0.00017 -0.00089 2.06190 A39 2.17353 0.00002 -0.00052 0.00011 -0.00041 2.17311 A40 2.13227 0.00003 -0.00156 0.00009 -0.00148 2.13080 A41 2.05570 -0.00009 -0.00072 -0.00021 -0.00092 2.05478 A42 2.11481 0.00008 -0.00050 -0.00001 -0.00050 2.11431 A43 2.10457 0.00001 0.00139 0.00020 0.00159 2.10616 A44 2.18887 0.00004 -0.00036 0.00036 0.00000 2.18888 A45 2.02753 -0.00004 0.00024 -0.00042 -0.00018 2.02736 A46 2.14699 -0.00003 -0.00053 -0.00008 -0.00061 2.14639 A47 1.93119 0.00002 0.00001 -0.00015 -0.00014 1.93105 A48 1.94023 -0.00000 0.00026 0.00003 0.00029 1.94053 A49 1.98895 -0.00003 -0.00016 0.00018 0.00002 1.98896 A50 2.19531 0.00001 -0.00034 -0.00001 -0.00036 2.19495 A51 2.09865 0.00002 0.00050 -0.00017 0.00032 2.09898 A52 1.93381 -0.00001 -0.00033 0.00027 -0.00006 1.93376 A53 2.10000 0.00004 0.00097 -0.00043 0.00054 2.10054 A54 2.24936 -0.00003 -0.00064 0.00016 -0.00048 2.24888 A55 1.99336 0.00002 0.00005 0.00002 0.00007 1.99343 A56 2.07770 0.00001 -0.00007 0.00004 -0.00003 2.07768 A57 2.21212 -0.00003 0.00002 -0.00006 -0.00004 2.21208 A58 2.12032 -0.00003 0.00002 -0.00010 -0.00007 2.12024 A59 2.08867 0.00001 -0.00009 0.00005 -0.00003 2.08864 A60 2.07420 0.00002 0.00007 0.00004 0.00011 2.07431 A61 2.10883 -0.00002 -0.00003 -0.00003 -0.00007 2.10876 A62 2.10135 0.00002 -0.00022 0.00027 0.00005 2.10140 A63 2.07301 -0.00001 0.00025 -0.00024 0.00001 2.07302 A64 2.09047 -0.00003 0.00027 -0.00029 -0.00003 2.09044 A65 2.09887 -0.00000 0.00021 -0.00018 0.00003 2.09891 A66 2.09384 0.00003 -0.00048 0.00047 -0.00000 2.09383 A67 2.09362 0.00006 -0.00047 0.00056 0.00009 2.09371 A68 2.09412 -0.00005 0.00011 -0.00024 -0.00013 2.09399 A69 2.09544 -0.00002 0.00036 -0.00032 0.00004 2.09549 A70 2.09044 -0.00003 0.00048 -0.00046 0.00003 2.09047 A71 2.09346 0.00003 -0.00057 0.00051 -0.00006 2.09340 A72 2.09928 0.00000 0.00008 -0.00005 0.00003 2.09932 A73 2.10881 -0.00001 -0.00031 0.00018 -0.00013 2.10868 A74 2.07642 0.00001 -0.00032 0.00023 -0.00009 2.07633 A75 2.09795 -0.00000 0.00064 -0.00042 0.00022 2.09817 A76 3.14112 0.00004 -0.00037 0.00028 -0.00009 3.14102 A77 3.14135 0.00003 -0.00051 0.00217 0.00166 3.14302 D1 0.00893 0.00003 -0.00087 0.00109 0.00022 0.00915 D2 3.12513 0.00002 -0.00134 0.00083 -0.00051 3.12462 D3 -0.00784 -0.00003 0.00089 -0.00099 -0.00009 -0.00793 D4 3.13799 -0.00001 0.00057 -0.00046 0.00011 3.13810 D5 -0.81997 0.00005 -0.00224 0.00279 0.00055 -0.81942 D6 1.72901 0.00003 -0.00241 0.00215 -0.00026 1.72876 D7 2.95146 0.00001 -0.00217 0.00189 -0.00028 2.95118 D8 -0.00880 0.00006 -0.00107 0.00250 0.00143 -0.00737 D9 3.13415 -0.00001 0.00037 -0.00077 -0.00040 3.13375 D10 0.00780 -0.00003 0.00029 -0.00107 -0.00077 0.00703 D11 -3.13164 -0.00002 0.00220 -0.00200 0.00020 -3.13144 D12 -0.00080 0.00004 -0.00110 0.00199 0.00089 0.00009 D13 3.12736 0.00003 0.00121 0.00085 0.00206 3.12942 D14 0.00606 -0.00006 0.00136 -0.00282 -0.00146 0.00460 D15 -3.13685 0.00001 -0.00005 0.00039 0.00033 -3.13652 D16 -0.00467 -0.00001 0.00052 -0.00058 -0.00006 -0.00474 D17 3.13486 -0.00002 -0.00130 0.00031 -0.00099 3.13387 D18 -3.13097 0.00000 -0.00210 0.00072 -0.00137 -3.13234 D19 0.00856 -0.00001 -0.00392 0.00161 -0.00231 0.00626 D20 -0.85963 0.00002 -0.00373 0.00116 -0.00257 -0.86220 D21 -3.01382 -0.00001 -0.00379 0.00017 -0.00362 -3.01744 D22 1.19988 -0.00008 -0.00450 0.00013 -0.00437 1.19552 D23 2.26527 0.00001 -0.00087 -0.00026 -0.00113 2.26414 D24 0.11108 -0.00002 -0.00094 -0.00124 -0.00218 0.10890 D25 -1.95840 -0.00008 -0.00164 -0.00129 -0.00293 -1.96133 D26 -0.00740 -0.00002 0.00060 -0.00087 -0.00027 -0.00767 D27 -3.12514 -0.00001 0.00105 -0.00063 0.00042 -3.12472 D28 0.00114 -0.00000 0.00012 0.00008 0.00020 0.00134 D29 -3.13994 0.00000 -0.00047 0.00040 -0.00007 -3.14001 D30 1.14726 -0.00004 0.00333 -0.00112 0.00221 1.14947 D31 -1.35609 0.00002 0.00359 -0.00025 0.00334 -1.35275 D32 -2.66428 -0.00000 0.00280 -0.00009 0.00271 -2.66157 D33 -3.02371 -0.00003 0.00346 -0.00031 0.00315 -3.02056 D34 0.75613 0.00003 0.00372 0.00056 0.00429 0.76042 D35 -0.55206 0.00000 0.00293 0.00073 0.00365 -0.54840 D36 -0.92849 -0.00000 0.00369 -0.00040 0.00328 -0.92521 D37 2.85135 0.00006 0.00395 0.00047 0.00442 2.85577 D38 1.54316 0.00003 0.00316 0.00063 0.00379 1.54695 D39 -0.03589 0.00005 -0.00057 0.00028 -0.00029 -0.03618 D40 -2.56645 0.00008 -0.00066 0.00106 0.00040 -2.56604 D41 2.45606 -0.00004 -0.00117 -0.00057 -0.00174 2.45432 D42 -0.07449 -0.00001 -0.00126 0.00021 -0.00105 -0.07554 D43 0.09746 0.00000 -0.00085 0.00064 -0.00021 0.09725 D44 2.67117 -0.00000 -0.00046 0.00058 0.00012 2.67129 D45 -2.36236 0.00002 -0.00013 -0.00015 -0.00028 -2.36264 D46 0.21136 0.00002 0.00026 -0.00021 0.00006 0.21141 D47 -2.86912 0.00006 0.00450 0.00095 0.00545 -2.86367 D48 0.28777 0.00006 0.00532 0.00055 0.00587 0.29364 D49 -0.26811 0.00000 0.00427 0.00023 0.00450 -0.26360 D50 2.88878 0.00000 0.00509 -0.00017 0.00492 2.89371 D51 2.30307 0.00002 0.00562 0.00081 0.00642 2.30949 D52 -0.82323 0.00002 0.00644 0.00041 0.00685 -0.81638 D53 0.05517 -0.00003 -0.00736 -0.00099 -0.00835 0.04681 D54 3.06189 -0.00003 -0.00588 -0.00113 -0.00702 3.05487 D55 -2.50267 -0.00001 -0.00673 -0.00035 -0.00708 -2.50975 D56 0.50405 -0.00002 -0.00524 -0.00050 -0.00575 0.49830 D57 1.21792 -0.00004 -0.00806 -0.00098 -0.00904 1.20888 D58 -2.05855 -0.00004 -0.00657 -0.00113 -0.00771 -2.06625 D59 -0.20761 -0.00002 -0.00151 -0.00064 -0.00215 -0.20976 D60 -2.56088 -0.00001 -0.00134 -0.00040 -0.00174 -2.56262 D61 2.31152 0.00001 0.00038 -0.00015 0.00022 2.31174 D62 -0.04175 0.00002 0.00054 0.00008 0.00063 -0.04113 D63 3.13503 -0.00000 -0.00090 0.00042 -0.00047 3.13456 D64 -0.20017 -0.00000 -0.00108 -0.00048 -0.00156 -0.20173 D65 -0.02201 -0.00000 -0.00173 0.00083 -0.00090 -0.02291 D66 2.92597 -0.00000 -0.00191 -0.00008 -0.00198 2.92399 D67 -2.84671 0.00003 -0.00104 -0.00009 -0.00112 -2.84783 D68 0.47347 0.00001 -0.00237 0.00081 -0.00155 0.47192 D69 0.48449 0.00003 -0.00095 0.00086 -0.00007 0.48441 D70 -2.47852 0.00001 -0.00227 0.00176 -0.00051 -2.47903 D71 -0.25409 -0.00009 -0.00031 -0.00120 -0.00151 -0.25560 D72 2.69629 -0.00007 0.00107 -0.00217 -0.00109 2.69520 D73 2.75190 0.00005 0.00506 0.00084 0.00589 2.75779 D74 -0.25021 0.00006 0.00354 0.00101 0.00454 -0.24567 D75 -0.09601 -0.00000 0.00411 -0.00034 0.00377 -0.09224 D76 3.01871 -0.00001 0.00361 -0.00061 0.00300 3.02171 D77 1.23988 0.00002 0.00399 0.00016 0.00416 1.24404 D78 -1.92858 0.00001 0.00349 -0.00011 0.00338 -1.92520 D79 -2.69352 0.00001 0.00373 -0.00015 0.00358 -2.68994 D80 0.42121 0.00000 0.00322 -0.00042 0.00280 0.42401 D81 0.00560 0.00002 -0.00077 0.00074 -0.00003 0.00557 D82 -3.13655 0.00002 -0.00013 0.00039 0.00026 -3.13629 D83 -3.14069 0.00000 -0.00041 0.00015 -0.00026 -3.14095 D84 0.00034 -0.00000 0.00024 -0.00020 0.00004 0.00038 D85 -3.11835 -0.00002 -0.00317 -0.00091 -0.00408 -3.12243 D86 0.02331 -0.00002 -0.00322 -0.00098 -0.00420 0.01912 D87 0.02383 -0.00002 -0.00384 -0.00055 -0.00439 0.01944 D88 -3.11769 -0.00002 -0.00389 -0.00062 -0.00451 -3.12220 D89 -3.14016 -0.00000 -0.00029 -0.00003 -0.00032 -3.14048 D90 0.00307 -0.00000 -0.00049 -0.00009 -0.00058 0.00250 D91 0.00136 -0.00000 -0.00024 0.00003 -0.00021 0.00115 D92 -3.13859 -0.00000 -0.00045 -0.00002 -0.00046 -3.13905 D93 3.14070 0.00000 0.00026 0.00003 0.00028 3.14098 D94 -0.00085 0.00000 0.00023 -0.00001 0.00022 -0.00063 D95 -0.00083 0.00000 0.00021 -0.00004 0.00017 -0.00065 D96 3.14081 0.00000 0.00019 -0.00008 0.00011 3.14092 D97 -0.00091 0.00000 0.00010 0.00002 0.00012 -0.00079 D98 -3.14158 -0.00000 -0.00002 -0.00004 -0.00006 3.14154 D99 3.13907 0.00000 0.00030 0.00007 0.00037 3.13944 D100 -0.00160 0.00000 0.00018 0.00001 0.00019 -0.00142 D101 -0.00009 -0.00000 0.00008 -0.00007 0.00001 -0.00009 D102 -3.14112 -0.00000 0.00013 -0.00017 -0.00004 -3.14116 D103 3.14058 0.00000 0.00020 -0.00001 0.00019 3.14077 D104 -0.00045 0.00000 0.00025 -0.00011 0.00014 -0.00031 D105 0.00062 0.00000 -0.00010 0.00006 -0.00004 0.00058 D106 -3.14132 0.00000 -0.00011 0.00007 -0.00004 -3.14136 D107 -3.14153 0.00000 -0.00016 0.00016 0.00001 -3.14153 D108 -0.00029 0.00000 -0.00016 0.00017 0.00001 -0.00029 D109 -0.00015 -0.00000 -0.00004 -0.00001 -0.00005 -0.00021 D110 3.14139 0.00000 -0.00002 0.00003 0.00001 3.14141 D111 -3.14139 -0.00000 -0.00004 -0.00002 -0.00005 -3.14145 D112 0.00016 0.00000 -0.00001 0.00003 0.00001 0.00017 Item Value Threshold Converged? Maximum Force 0.000891 0.000002 NO RMS Force 0.000081 0.000001 NO Maximum Displacement 0.020941 0.000006 NO RMS Displacement 0.004498 0.000004 NO Predicted change in Energy=-3.903405D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724885 5.278868 7.313384 2 9 0 -1.130145 7.891791 3.786174 3 9 0 3.830828 9.715608 3.942573 4 8 0 3.137367 5.676818 4.876798 5 1 0 3.371203 5.430017 3.955778 6 7 0 5.335625 7.395863 0.970655 7 7 0 4.490209 6.001908 2.518213 8 7 0 4.999433 7.109272 3.110021 9 7 0 2.015957 7.547373 8.469757 10 7 0 -0.447642 9.372284 15.436637 11 6 0 4.713181 6.223864 1.237140 12 6 0 5.493834 7.926139 2.170153 13 6 0 4.933279 7.259148 4.554539 14 6 0 3.528694 6.987032 5.056857 15 6 0 2.382104 8.044456 4.916876 16 6 0 1.042737 7.523872 4.565441 17 6 0 0.087749 8.356039 4.115891 18 6 0 0.283707 9.786293 4.211884 19 6 0 1.559999 10.220693 4.194627 20 6 0 2.591029 9.396765 4.382201 21 6 0 3.038455 7.615441 6.289476 22 6 0 2.287243 6.928795 7.360099 23 6 0 1.083123 5.484078 8.890580 24 6 0 1.330381 6.744108 9.354347 25 6 0 0.941327 7.293343 10.666361 26 6 0 0.263925 6.515780 11.612336 27 6 0 -0.095708 7.045311 12.838541 28 6 0 0.220515 8.373595 13.141071 29 6 0 0.897658 9.160269 12.205445 30 6 0 1.252165 8.620177 10.981230 31 6 0 -0.149710 8.926766 14.410970 32 1 0 4.415595 5.516287 0.476610 33 1 0 5.947979 8.878514 2.400209 34 1 0 0.835390 6.469693 4.687793 35 1 0 -0.575665 10.406706 4.460227 36 1 0 3.646002 8.419526 6.690647 37 1 0 0.569718 4.670672 9.380708 38 1 0 0.012614 5.484118 11.395669 39 1 0 -0.620187 6.434878 13.564373 40 1 0 1.142787 10.189642 12.440303 41 1 0 1.776701 9.223178 10.251090 42 1 0 5.275908 8.257184 4.808143 43 1 0 5.594747 6.523830 5.019170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.236389 0.000000 3 F 5.956678 5.287913 0.000000 4 O 2.844366 4.930236 4.203033 0.000000 5 H 3.742556 5.133345 4.310187 0.981768 0.000000 6 N 7.599297 7.069602 4.059301 4.800563 4.078537 7 N 5.582425 6.063643 4.031767 2.738392 1.909405 8 N 5.633941 6.216208 2.975191 2.939509 2.487234 9 N 2.562818 5.652656 5.337639 4.203081 5.166807 10 N 9.352175 11.763969 12.269340 11.748147 12.725376 11 C 6.836933 6.589690 4.504463 4.003693 3.134021 12 C 6.904045 6.818343 3.018155 4.235364 3.731573 13 C 4.671887 6.144570 2.761176 2.415144 2.478773 14 C 3.356108 4.913045 2.962776 1.379209 1.913498 15 C 3.718019 3.692924 2.416778 2.485506 2.955895 16 C 3.613386 2.337528 3.600711 2.809987 3.190245 17 C 4.730027 1.344435 3.986114 4.130058 4.400944 18 C 5.658019 2.401945 3.558032 5.047105 5.345592 19 C 5.845978 3.581549 2.339937 4.858009 5.127190 20 C 5.128266 4.057996 1.353527 3.792244 4.065168 21 C 2.869395 4.870329 3.247538 2.400771 3.214490 22 C 1.743757 5.037742 4.672094 2.908082 3.874365 23 C 1.715086 6.062228 7.066718 4.513038 5.439716 24 C 2.543245 6.194830 6.661032 4.944973 5.919151 25 C 3.989302 7.210139 7.708820 6.399592 7.376192 26 C 4.705885 8.067568 9.043615 7.370753 8.334084 27 C 6.079659 9.150515 10.083969 8.701431 9.671201 28 C 6.767748 9.464170 9.972348 9.169451 10.146975 29 C 6.299353 8.752436 8.785610 8.417826 9.385639 30 C 4.984065 7.614116 7.575761 7.034304 8.001526 31 C 8.197378 10.720015 11.227391 10.595635 11.573035 32 H 7.351038 6.881241 5.476234 4.584899 3.633567 33 H 7.411563 7.279723 2.749899 4.927869 4.577303 34 H 3.017116 2.588168 4.479282 2.442022 2.836744 35 H 6.302996 2.662066 4.490297 6.027602 6.371787 36 H 3.733929 5.614806 3.043994 3.327342 4.061057 37 H 2.445024 6.675623 8.103056 5.281131 6.152624 38 H 4.431598 8.062705 9.382585 7.231659 8.163028 39 H 6.775735 9.899284 11.097466 9.495674 10.453040 40 H 7.123191 9.237981 8.925340 9.030534 9.980333 41 H 4.918372 7.212315 6.652768 6.581116 7.520735 42 H 5.268431 6.497342 2.228108 3.352068 3.513872 43 H 4.667888 6.972501 3.802356 2.603154 2.696549 6 7 8 9 10 6 N 0.000000 7 N 2.247838 0.000000 8 N 2.184502 1.354917 0.000000 9 N 8.202419 6.628066 6.149783 0.000000 10 N 15.704046 14.234729 13.665186 7.611639 0.000000 11 C 1.353527 1.319139 2.091309 7.831822 15.432834 12 C 1.320991 2.197970 1.339797 7.205838 14.607946 13 C 3.608988 2.433842 1.453778 4.891092 12.322327 14 C 4.486556 2.887853 2.442987 3.774949 11.368400 15 C 4.971581 3.790738 3.315072 3.606122 10.974332 16 C 5.600692 4.288657 4.236222 4.023853 11.127479 17 C 6.193113 5.241771 5.166318 4.829914 11.378870 18 C 6.460773 5.906331 5.533409 5.113016 11.256171 19 C 5.712181 5.403206 4.763089 5.062733 11.451341 20 C 4.814048 4.313512 3.556891 4.523171 11.464497 21 C 5.797849 4.351264 3.769691 2.409100 9.945348 22 C 7.094771 5.399633 5.044968 1.299067 8.870215 23 C 9.190425 7.244546 7.168933 2.303141 7.766097 24 C 9.314133 7.567570 7.251682 1.377589 6.860243 25 C 10.645519 8.980795 8.579066 2.458542 5.385794 26 C 11.821255 10.041346 9.750212 3.742941 4.826098 27 C 13.056377 11.341451 10.982197 4.878265 3.505533 28 C 13.237800 11.691891 11.182957 5.072221 2.591030 29 C 12.207751 10.803895 10.186161 4.219881 3.506478 30 C 10.880496 9.432015 8.847642 2.835803 4.827595 31 C 14.597077 13.096615 12.551032 6.472315 1.157257 32 H 2.150195 2.099890 3.132622 8.589178 16.196364 33 H 2.148687 3.227054 2.129270 7.353377 14.529152 34 H 5.909908 4.275933 4.498630 4.105896 11.207536 35 H 7.495708 6.988329 6.616483 5.564945 11.025788 36 H 6.051530 4.895587 4.045914 2.565723 9.703506 37 H 10.043382 8.014753 8.055473 3.346169 7.733981 38 H 11.860444 9.956214 9.806194 4.102605 5.626641 39 H 13.964130 12.178722 11.888162 5.843117 3.487621 40 H 12.527487 11.277865 10.555404 4.848634 3.489349 41 H 10.106013 8.805515 8.114768 2.457379 5.644452 42 H 3.933415 3.308681 2.068274 4.953639 12.123011 43 H 4.149465 2.783378 2.083744 5.075621 12.375290 11 12 13 14 15 11 C 0.000000 12 C 2.092289 0.000000 13 C 3.482153 2.538581 0.000000 14 C 4.071323 3.616180 1.516321 0.000000 15 C 4.721115 4.152270 2.693788 1.566017 0.000000 16 C 5.122476 5.070649 3.899553 2.590303 1.479330 17 C 5.850470 5.761637 4.987459 3.820956 2.450046 18 C 6.415624 5.896970 5.303055 4.368041 2.816785 19 C 5.887608 4.983827 4.503255 3.882752 2.435879 20 C 4.945931 3.934739 3.175727 2.672300 1.469104 21 C 5.501571 4.805647 2.593706 1.467849 1.580784 22 C 6.623649 6.181623 3.870634 2.617158 2.687571 23 C 8.502926 8.401320 6.064308 4.789272 4.902368 24 C 8.809259 8.387144 6.023646 4.833220 4.742171 25 C 10.211800 9.659777 7.300083 6.185049 5.974662 26 C 11.292732 10.885582 8.495174 7.338604 7.186983 27 C 12.585416 12.076148 9.693355 8.584538 8.360061 28 C 12.903835 12.180688 9.858026 8.844271 8.509888 29 C 11.978498 11.106530 8.856459 7.921340 7.521427 30 C 10.614529 9.803495 7.530296 6.553468 6.195531 31 C 14.300461 13.516230 11.214588 10.236829 9.865414 32 H 1.080568 3.136570 4.464870 4.891661 5.499335 33 H 3.150337 1.079904 2.879774 4.060594 4.443505 34 H 5.196604 5.491889 4.175367 2.767261 2.219163 35 H 7.473711 6.945248 6.345430 5.375491 3.812762 36 H 5.974993 4.908440 2.750730 2.176022 2.210063 37 H 9.268137 9.318641 7.002341 5.728590 5.881577 38 H 11.217765 11.005335 8.611895 7.402845 7.358300 39 H 13.433168 13.016657 10.615909 9.481346 9.294283 40 H 12.409108 11.381171 9.227183 8.394316 7.920839 41 H 9.943344 8.988934 6.802360 5.920294 5.496339 42 H 4.147663 2.667597 1.085258 2.174374 2.903649 43 H 3.894982 3.177035 1.092755 2.117675 3.555818 16 17 18 19 20 16 C 0.000000 17 C 1.344098 0.000000 18 C 2.412401 1.446803 0.000000 19 C 2.770904 2.377111 1.348304 0.000000 20 C 2.436907 2.724049 2.346162 1.333066 0.000000 21 C 2.638857 3.738933 4.076471 3.655346 2.647829 22 C 3.116573 4.171293 4.700076 4.624467 3.879567 23 C 4.782178 5.660087 6.406116 6.686921 6.156979 24 C 4.860494 5.619954 6.065917 6.225920 5.774778 25 C 6.106116 6.690782 6.950363 7.129900 6.829097 26 C 7.161113 7.721028 8.090942 8.392175 8.123444 27 C 8.364764 8.822487 9.059589 9.356370 9.179193 28 C 8.656761 9.026173 9.040470 9.232814 9.131485 29 C 7.814635 8.169677 8.041509 8.107799 8.007908 30 C 6.512150 6.968393 6.936987 6.979569 6.778114 31 C 10.016212 10.313621 10.244414 10.438919 10.407150 32 H 5.667901 6.327623 7.018384 6.641499 5.800068 33 H 5.530342 6.128527 6.015830 4.927043 3.932683 34 H 1.081322 2.108161 3.395686 3.852048 3.426866 35 H 3.307723 2.182641 1.088627 2.160140 3.324759 36 H 3.477886 4.392558 4.395151 3.718296 2.719722 37 H 5.617053 6.444572 7.277920 7.660210 7.169848 38 H 7.202345 7.826158 8.377886 8.756972 8.434795 39 H 9.215856 9.667773 9.975874 10.338169 10.168430 40 H 8.314434 8.589007 8.282971 8.256283 8.225514 41 H 5.979378 6.422239 6.246451 6.141884 5.927658 42 H 4.303067 5.235072 5.255071 4.247322 2.947651 43 H 4.682600 5.873664 6.285103 5.534063 4.204974 21 22 23 24 25 21 C 0.000000 22 C 1.477172 0.000000 23 C 3.889958 2.424765 0.000000 24 C 3.615270 2.219622 1.365244 0.000000 25 C 4.864033 3.588280 2.539083 1.474585 0.000000 26 C 6.102468 4.727147 3.023814 2.507584 1.399410 27 C 7.282739 5.975396 4.406074 3.776779 2.419779 28 C 7.447143 6.307016 5.211533 4.269228 2.794764 29 C 6.478287 5.512513 4.953495 3.762160 2.419939 30 C 5.119852 4.128528 3.772865 2.484452 1.398661 31 C 8.822848 7.723045 6.621683 5.702991 4.228538 32 H 6.331854 7.342172 9.049934 9.478413 10.911438 33 H 5.018673 6.465517 8.792835 8.616145 9.793294 34 H 2.954931 3.075690 4.323913 4.700750 6.035966 35 H 4.919265 5.357366 6.827289 6.403129 7.107066 36 H 1.084714 2.125246 4.474920 3.906972 4.938609 37 H 4.931738 3.483083 1.079555 2.208718 2.944384 38 H 6.306462 4.852510 2.724236 2.736983 2.160484 39 H 8.228215 6.869506 5.064546 4.650231 3.402023 40 H 6.932009 6.144215 5.894610 4.629257 3.402353 41 H 4.457716 3.725946 4.038924 2.673787 2.143493 42 H 2.759054 4.148400 6.475790 6.206816 7.350939 43 H 3.056128 4.072288 6.035201 6.084990 7.357801 26 27 28 29 30 26 C 0.000000 27 C 1.383227 0.000000 28 C 2.406323 1.398521 0.000000 29 C 2.783292 2.420875 1.397417 0.000000 30 C 2.409025 2.783267 2.406246 1.384225 0.000000 31 C 3.717028 2.452615 1.433774 2.452722 3.717845 32 H 11.926431 13.247910 13.643734 12.775761 11.401248 33 H 11.079453 12.200229 12.182977 11.033032 9.785261 34 H 6.948237 8.223927 8.686819 7.984871 6.663755 35 H 8.185162 9.040215 8.951229 7.982023 7.004008 36 H 6.267832 7.327037 7.303701 6.206053 4.917298 37 H 2.911718 4.247154 5.289037 5.314430 4.315784 38 H 1.083711 2.128600 3.382119 3.866927 3.397516 39 H 2.144445 1.083761 2.155131 3.402689 3.867023 40 H 3.867194 3.402834 2.153993 1.083907 2.145712 41 H 3.386958 3.865737 3.390501 2.143870 1.082521 42 H 8.628414 9.737053 9.747218 8.643190 7.377620 43 H 8.478654 9.684823 9.913086 8.980869 7.668040 31 32 33 34 35 31 C 0.000000 32 H 15.054560 0.000000 33 H 13.470061 4.165693 0.000000 34 H 10.077093 5.609003 6.097051 0.000000 35 H 10.069208 8.043512 7.009778 4.188430 0.000000 36 H 8.617895 6.901835 4.890565 3.963939 5.171666 37 H 6.628383 9.735953 9.765193 5.032942 7.643633 38 H 4.579325 11.773408 11.299062 6.829635 8.525157 39 H 2.673496 14.053201 13.181454 8.995198 9.932919 40 H 2.673749 13.254489 11.207695 8.604297 8.165893 41 H 4.593857 10.781710 8.896893 6.278377 6.361483 42 H 11.049886 5.197579 2.576019 4.788299 6.243589 43 H 11.268487 4.800041 3.539529 4.771186 7.311848 36 37 38 39 40 36 H 0.000000 37 H 5.545616 0.000000 38 H 6.629884 2.243241 0.000000 39 H 8.329904 4.693757 2.451052 0.000000 40 H 6.515976 6.336289 4.950809 4.297658 0.000000 41 H 4.100841 4.789539 4.289829 4.949498 2.475592 42 H 2.495350 7.477944 8.876242 10.712437 8.891961 43 H 3.191411 6.907106 8.538205 10.566637 9.398476 41 42 43 41 H 0.000000 42 H 6.542421 0.000000 43 H 7.016904 1.775023 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201299 0.0637860 0.0616266 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4070709194 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.006889 -0.002438 0.001644 Rot= 1.000000 0.000038 0.000022 -0.000195 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= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3429 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2336 1820. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892119 A.U. after 10 cycles NFock= 10 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 -0.000023970 -0.000073119 0.000057639 2 9 -0.000054268 -0.000070463 -0.000025906 3 9 0.000010830 -0.000073893 0.000061791 4 8 -0.000033585 -0.000062130 -0.000316476 5 1 -0.000024277 0.000019271 0.000198133 6 7 0.000059555 -0.000056692 -0.000093729 7 7 0.000191926 0.000060089 -0.000104591 8 7 0.000070070 0.000142608 -0.000014189 9 7 -0.000004032 0.000042621 0.000018395 10 7 -0.000186285 0.000258751 0.000504675 11 6 -0.000253232 -0.000235401 -0.000064333 12 6 -0.000083362 0.000102486 0.000279781 13 6 -0.000089485 0.000019998 -0.000037348 14 6 0.000229494 0.000137334 0.000044511 15 6 -0.000176752 -0.000081068 0.000228719 16 6 0.000052701 0.000116457 0.000000181 17 6 0.000063841 -0.000013421 -0.000055863 18 6 -0.000023195 0.000068558 0.000111707 19 6 0.000055580 -0.000116091 -0.000117968 20 6 0.000025778 0.000100719 -0.000075424 21 6 -0.000058592 0.000006662 -0.000122298 22 6 0.000039825 -0.000003193 -0.000000960 23 6 -0.000004570 0.000037271 -0.000020672 24 6 -0.000008702 -0.000035009 0.000025666 25 6 0.000022754 0.000039531 -0.000006082 26 6 0.000008153 -0.000043170 -0.000069712 27 6 -0.000049900 0.000032575 0.000126296 28 6 -0.000032525 -0.000017311 -0.000036730 29 6 0.000002217 0.000117137 0.000064811 30 6 -0.000001537 -0.000099070 -0.000037378 31 6 0.000223294 -0.000301965 -0.000519854 32 1 0.000005162 -0.000015509 -0.000012982 33 1 0.000014597 -0.000007690 0.000051540 34 1 -0.000009342 -0.000009276 -0.000000416 35 1 0.000030314 -0.000000577 0.000017259 36 1 -0.000000287 0.000018106 -0.000025776 37 1 0.000009137 0.000001972 -0.000022401 38 1 -0.000004079 0.000028847 0.000012604 39 1 0.000010589 0.000004878 -0.000026308 40 1 -0.000003230 -0.000030409 -0.000016001 41 1 -0.000000828 0.000009141 0.000007321 42 1 0.000020457 -0.000010258 0.000019204 43 1 -0.000020237 -0.000009298 -0.000006833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519854 RMS 0.000111753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000594906 RMS 0.000060603 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= -4.38D-06 DEPred=-3.90D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 5.0454D-01 9.4173D-02 Trust test= 1.12D+00 RLast= 3.14D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00215 0.00751 0.01054 0.01095 0.01151 Eigenvalues --- 0.01446 0.01558 0.01624 0.01674 0.01729 Eigenvalues --- 0.01774 0.01803 0.01855 0.01989 0.02047 Eigenvalues --- 0.02113 0.02123 0.02133 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02301 0.02398 0.02429 0.02477 0.02505 Eigenvalues --- 0.02544 0.02596 0.02633 0.02900 0.03023 Eigenvalues --- 0.03710 0.04662 0.05500 0.05741 0.06466 Eigenvalues --- 0.08546 0.09194 0.09269 0.11080 0.12687 Eigenvalues --- 0.12992 0.15792 0.15848 0.15993 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16047 0.16056 Eigenvalues --- 0.16802 0.17769 0.17865 0.20410 0.21025 Eigenvalues --- 0.22034 0.22840 0.23004 0.23099 0.23331 Eigenvalues --- 0.23908 0.24140 0.24386 0.24470 0.24653 Eigenvalues --- 0.24907 0.24998 0.25001 0.25911 0.26729 Eigenvalues --- 0.29364 0.30254 0.30508 0.30877 0.31647 Eigenvalues --- 0.33230 0.33570 0.34374 0.34602 0.34999 Eigenvalues --- 0.35252 0.35264 0.35357 0.35378 0.35453 Eigenvalues --- 0.35474 0.35533 0.35643 0.35731 0.35812 Eigenvalues --- 0.35942 0.36023 0.36130 0.40353 0.42127 Eigenvalues --- 0.42303 0.42754 0.43103 0.46024 0.46318 Eigenvalues --- 0.47035 0.48003 0.48224 0.48736 0.49567 Eigenvalues --- 0.50221 0.51245 0.51998 0.52637 0.54553 Eigenvalues --- 0.54982 0.55775 0.57024 0.58739 0.61577 Eigenvalues --- 0.64844 0.67257 1.40013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.80060604D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06190 0.61484 -0.39540 -0.19967 -0.25992 RFO-DIIS coefs: 0.03672 0.07509 0.06644 Iteration 1 RMS(Cart)= 0.00246665 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29522 0.00006 0.00005 0.00017 0.00023 3.29545 R2 3.24104 -0.00003 0.00018 -0.00019 -0.00001 3.24103 R3 2.54061 0.00008 -0.00090 0.00052 -0.00038 2.54023 R4 2.55779 -0.00003 0.00106 -0.00054 0.00052 2.55832 R5 1.85527 -0.00020 0.00048 -0.00055 -0.00007 1.85520 R6 2.60633 0.00007 -0.00016 0.00025 0.00009 2.60642 R7 2.55779 0.00013 -0.00026 0.00036 0.00010 2.55789 R8 2.49631 0.00026 -0.00071 0.00054 -0.00017 2.49614 R9 2.56042 0.00008 0.00052 -0.00035 0.00017 2.56059 R10 2.49281 -0.00007 0.00000 -0.00008 -0.00008 2.49273 R11 2.53185 -0.00018 0.00067 -0.00049 0.00018 2.53203 R12 2.74724 -0.00004 -0.00020 0.00005 -0.00015 2.74709 R13 2.45488 0.00005 -0.00032 0.00024 -0.00008 2.45480 R14 2.60327 0.00003 0.00023 -0.00011 0.00012 2.60338 R15 2.18690 0.00059 -0.00055 0.00083 0.00028 2.18717 R16 2.04198 0.00002 0.00003 -0.00004 -0.00001 2.04197 R17 2.04072 0.00001 0.00003 -0.00004 -0.00002 2.04071 R18 2.86543 -0.00009 0.00058 -0.00035 0.00024 2.86567 R19 2.05084 0.00000 -0.00002 -0.00004 -0.00006 2.05078 R20 2.06501 -0.00001 -0.00003 -0.00007 -0.00011 2.06490 R21 2.95934 -0.00007 0.00001 0.00045 0.00045 2.95980 R22 2.77383 0.00002 -0.00023 0.00006 -0.00017 2.77366 R23 2.79553 -0.00009 -0.00023 -0.00023 -0.00046 2.79507 R24 2.77620 -0.00004 0.00003 -0.00013 -0.00010 2.77610 R25 2.98725 -0.00004 0.00011 -0.00028 -0.00017 2.98708 R26 2.53998 -0.00004 0.00039 -0.00021 0.00018 2.54016 R27 2.04340 0.00001 0.00000 -0.00000 0.00000 2.04340 R28 2.73406 0.00006 -0.00022 0.00007 -0.00015 2.73391 R29 2.54793 0.00002 0.00002 0.00018 0.00020 2.54813 R30 2.05721 -0.00002 0.00017 -0.00013 0.00004 2.05725 R31 2.51913 -0.00008 -0.00036 0.00020 -0.00017 2.51896 R32 2.79145 0.00006 -0.00001 0.00011 0.00010 2.79155 R33 2.04981 0.00000 0.00001 -0.00002 -0.00001 2.04980 R34 2.57994 -0.00001 -0.00005 0.00004 -0.00001 2.57993 R35 2.04006 -0.00002 0.00009 -0.00013 -0.00004 2.04002 R36 2.78656 0.00001 -0.00010 0.00011 0.00001 2.78657 R37 2.64450 0.00001 -0.00007 0.00010 0.00003 2.64453 R38 2.64309 -0.00004 0.00034 -0.00019 0.00015 2.64324 R39 2.61392 0.00007 -0.00029 0.00026 -0.00003 2.61389 R40 2.04792 -0.00003 0.00013 -0.00018 -0.00005 2.04786 R41 2.64282 -0.00003 0.00015 -0.00010 0.00004 2.64287 R42 2.04801 -0.00003 0.00012 -0.00013 -0.00001 2.04800 R43 2.64074 0.00001 0.00002 0.00003 0.00004 2.64078 R44 2.70944 -0.00004 0.00010 -0.00016 -0.00006 2.70938 R45 2.61581 0.00005 -0.00034 0.00023 -0.00011 2.61570 R46 2.04829 -0.00003 0.00018 -0.00017 0.00000 2.04829 R47 2.04567 0.00000 -0.00004 -0.00001 -0.00004 2.04562 A1 1.55362 0.00000 0.00026 -0.00027 -0.00001 1.55362 A2 1.86890 0.00004 -0.00053 0.00071 0.00017 1.86907 A3 1.79660 0.00006 0.00082 -0.00059 0.00023 1.79682 A4 1.79583 0.00016 0.00036 -0.00019 0.00018 1.79601 A5 1.90771 0.00000 -0.00045 0.00031 -0.00014 1.90757 A6 2.09573 -0.00001 -0.00032 -0.00008 -0.00040 2.09533 A7 2.27966 0.00001 0.00080 -0.00024 0.00055 2.28021 A8 1.95495 0.00000 0.00016 -0.00016 0.00001 1.95496 A9 1.99833 -0.00018 -0.00053 0.00032 -0.00022 1.99811 A10 2.15925 0.00009 0.00031 -0.00014 0.00016 2.15941 A11 2.12561 0.00009 0.00022 -0.00017 0.00005 2.12566 A12 1.92628 -0.00005 -0.00020 0.00015 -0.00005 1.92623 A13 2.21158 0.00008 0.00019 0.00011 0.00030 2.21188 A14 2.14532 -0.00002 0.00001 -0.00026 -0.00025 2.14507 A15 1.93137 -0.00006 -0.00005 -0.00013 -0.00017 1.93120 A16 1.88876 0.00003 0.00022 0.00015 0.00037 1.88913 A17 1.90241 0.00001 -0.00000 -0.00009 -0.00010 1.90231 A18 1.96067 -0.00000 0.00015 0.00015 0.00030 1.96097 A19 1.87455 0.00003 -0.00064 0.00013 -0.00051 1.87404 A20 1.90536 -0.00001 0.00032 -0.00022 0.00010 1.90546 A21 1.97149 0.00001 -0.00055 0.00010 -0.00044 1.97105 A22 2.00649 -0.00001 0.00011 -0.00033 -0.00023 2.00626 A23 2.00597 0.00003 -0.00030 0.00054 0.00024 2.00621 A24 2.12637 -0.00002 0.00033 -0.00011 0.00022 2.12659 A25 2.10683 -0.00001 0.00066 -0.00009 0.00058 2.10741 A26 2.03366 0.00009 -0.00062 0.00013 -0.00049 2.03317 A27 2.15311 -0.00014 -0.00032 -0.00034 -0.00066 2.15245 A28 1.94575 0.00002 0.00058 -0.00022 0.00036 1.94611 A29 2.07910 0.00005 0.00000 0.00036 0.00036 2.07946 A30 2.10225 -0.00004 0.00004 0.00023 0.00027 2.10252 A31 2.10002 0.00002 0.00018 0.00007 0.00026 2.10028 A32 2.08266 -0.00000 0.00001 -0.00005 -0.00005 2.08261 A33 2.10040 -0.00002 -0.00019 -0.00002 -0.00021 2.10019 A34 2.10815 -0.00004 0.00054 -0.00043 0.00011 2.10826 A35 2.07182 0.00008 -0.00001 0.00026 0.00024 2.07207 A36 2.08705 -0.00004 -0.00051 0.00006 -0.00044 2.08661 A37 2.03293 -0.00003 0.00054 -0.00021 0.00033 2.03326 A38 2.06190 0.00003 -0.00047 0.00027 -0.00020 2.06170 A39 2.17311 -0.00000 -0.00001 -0.00008 -0.00008 2.17303 A40 2.13080 0.00001 -0.00007 -0.00027 -0.00034 2.13046 A41 2.05478 -0.00011 -0.00043 -0.00007 -0.00049 2.05429 A42 2.11431 0.00011 0.00013 -0.00009 0.00005 2.11435 A43 2.10616 -0.00000 0.00032 0.00019 0.00051 2.10666 A44 2.18888 0.00011 -0.00035 0.00045 0.00010 2.18898 A45 2.02736 -0.00009 0.00006 -0.00024 -0.00018 2.02718 A46 2.14639 0.00004 -0.00016 0.00008 -0.00008 2.14630 A47 1.93105 -0.00003 0.00029 -0.00043 -0.00014 1.93090 A48 1.94053 -0.00001 0.00014 -0.00008 0.00007 1.94059 A49 1.98896 -0.00003 -0.00022 0.00019 -0.00003 1.98893 A50 2.19495 0.00006 -0.00028 0.00019 -0.00009 2.19486 A51 2.09898 -0.00004 0.00049 -0.00037 0.00012 2.09909 A52 1.93376 0.00003 -0.00034 0.00035 0.00001 1.93377 A53 2.10054 -0.00003 0.00080 -0.00059 0.00021 2.10074 A54 2.24888 0.00000 -0.00046 0.00024 -0.00022 2.24866 A55 1.99343 -0.00001 0.00013 -0.00012 0.00002 1.99344 A56 2.07768 0.00000 -0.00001 -0.00001 -0.00001 2.07766 A57 2.21208 0.00001 -0.00012 0.00012 -0.00000 2.21208 A58 2.12024 0.00001 -0.00010 0.00009 -0.00001 2.12023 A59 2.08864 -0.00000 -0.00002 -0.00000 -0.00002 2.08862 A60 2.07431 -0.00001 0.00012 -0.00009 0.00003 2.07434 A61 2.10876 0.00000 -0.00007 0.00005 -0.00002 2.10874 A62 2.10140 0.00001 -0.00008 0.00012 0.00004 2.10144 A63 2.07302 -0.00001 0.00015 -0.00017 -0.00002 2.07300 A64 2.09044 -0.00002 0.00011 -0.00016 -0.00004 2.09040 A65 2.09891 -0.00000 0.00009 -0.00009 0.00000 2.09891 A66 2.09383 0.00002 -0.00021 0.00024 0.00004 2.09387 A67 2.09371 0.00003 -0.00017 0.00025 0.00009 2.09380 A68 2.09399 -0.00002 -0.00001 -0.00007 -0.00008 2.09391 A69 2.09549 -0.00001 0.00018 -0.00018 -0.00001 2.09548 A70 2.09047 -0.00003 0.00023 -0.00027 -0.00004 2.09043 A71 2.09340 0.00003 -0.00027 0.00029 0.00001 2.09341 A72 2.09932 0.00001 0.00004 -0.00001 0.00003 2.09934 A73 2.10868 0.00002 -0.00023 0.00021 -0.00002 2.10867 A74 2.07633 -0.00000 -0.00015 0.00010 -0.00005 2.07628 A75 2.09817 -0.00002 0.00038 -0.00032 0.00006 2.09824 A76 3.14102 0.00004 -0.00011 0.00024 0.00013 3.14115 A77 3.14302 -0.00008 -0.00028 -0.00211 -0.00239 3.14063 D1 0.00915 0.00001 -0.00025 0.00019 -0.00006 0.00909 D2 3.12462 0.00002 -0.00070 0.00067 -0.00003 3.12459 D3 -0.00793 -0.00002 0.00025 -0.00016 0.00008 -0.00785 D4 3.13810 -0.00000 0.00025 -0.00011 0.00014 3.13824 D5 -0.81942 0.00005 -0.00058 0.00172 0.00114 -0.81828 D6 1.72876 0.00001 -0.00062 0.00119 0.00057 1.72932 D7 2.95118 0.00001 -0.00058 0.00099 0.00041 2.95159 D8 -0.00737 -0.00005 -0.00067 -0.00035 -0.00102 -0.00839 D9 3.13375 0.00001 0.00020 0.00000 0.00020 3.13395 D10 0.00703 0.00003 0.00026 0.00010 0.00035 0.00738 D11 -3.13144 0.00001 0.00126 -0.00076 0.00050 -3.13094 D12 0.00009 -0.00003 -0.00058 -0.00036 -0.00093 -0.00084 D13 3.12942 -0.00003 0.00102 -0.00107 -0.00006 3.12936 D14 0.00460 0.00005 0.00078 0.00045 0.00122 0.00583 D15 -3.13652 -0.00001 -0.00007 0.00010 0.00003 -3.13649 D16 -0.00474 0.00000 0.00021 0.00016 0.00037 -0.00437 D17 3.13387 0.00002 -0.00076 0.00099 0.00023 3.13410 D18 -3.13234 0.00000 -0.00159 0.00098 -0.00062 -3.13296 D19 0.00626 0.00002 -0.00255 0.00180 -0.00076 0.00550 D20 -0.86220 -0.00004 -0.00395 0.00049 -0.00346 -0.86567 D21 -3.01744 -0.00002 -0.00426 0.00028 -0.00397 -3.02141 D22 1.19552 -0.00003 -0.00476 0.00051 -0.00425 1.19127 D23 2.26414 -0.00004 -0.00199 -0.00040 -0.00238 2.26175 D24 0.10890 -0.00002 -0.00229 -0.00060 -0.00289 0.10601 D25 -1.96133 -0.00003 -0.00279 -0.00037 -0.00317 -1.96450 D26 -0.00767 -0.00001 0.00018 -0.00016 0.00003 -0.00764 D27 -3.12472 -0.00001 0.00061 -0.00062 -0.00000 -3.12472 D28 0.00134 -0.00000 0.00002 0.00003 0.00004 0.00138 D29 -3.14001 0.00000 -0.00029 0.00021 -0.00008 -3.14009 D30 1.14947 -0.00003 0.00131 -0.00065 0.00066 1.15012 D31 -1.35275 0.00001 0.00147 -0.00001 0.00147 -1.35128 D32 -2.66157 0.00003 0.00090 0.00037 0.00127 -2.66030 D33 -3.02056 -0.00003 0.00166 -0.00045 0.00121 -3.01935 D34 0.76042 0.00001 0.00182 0.00020 0.00202 0.76244 D35 -0.54840 0.00003 0.00125 0.00058 0.00182 -0.54658 D36 -0.92521 -0.00003 0.00173 -0.00055 0.00118 -0.92403 D37 2.85577 0.00001 0.00189 0.00010 0.00199 2.85776 D38 1.54695 0.00003 0.00131 0.00048 0.00179 1.54874 D39 -0.03618 0.00001 -0.00068 0.00031 -0.00036 -0.03654 D40 -2.56604 0.00007 -0.00020 0.00117 0.00096 -2.56508 D41 2.45432 -0.00002 -0.00106 -0.00020 -0.00125 2.45306 D42 -0.07554 0.00003 -0.00058 0.00066 0.00007 -0.07547 D43 0.09725 0.00003 -0.00036 0.00078 0.00042 0.09767 D44 2.67129 0.00003 -0.00061 0.00101 0.00040 2.67169 D45 -2.36264 -0.00002 0.00014 -0.00010 0.00004 -2.36260 D46 0.21141 -0.00002 -0.00011 0.00012 0.00002 0.21143 D47 -2.86367 0.00008 0.00281 0.00051 0.00331 -2.86035 D48 0.29364 0.00007 0.00322 -0.00001 0.00320 0.29685 D49 -0.26360 -0.00003 0.00214 -0.00031 0.00183 -0.26178 D50 2.89371 -0.00004 0.00254 -0.00083 0.00172 2.89542 D51 2.30949 -0.00000 0.00316 0.00037 0.00353 2.31303 D52 -0.81638 -0.00001 0.00357 -0.00015 0.00342 -0.81296 D53 0.04681 -0.00001 -0.00417 -0.00047 -0.00464 0.04217 D54 3.05487 -0.00001 -0.00394 -0.00020 -0.00415 3.05072 D55 -2.50975 0.00001 -0.00337 0.00024 -0.00313 -2.51288 D56 0.49830 0.00002 -0.00314 0.00051 -0.00264 0.49566 D57 1.20888 -0.00004 -0.00440 -0.00049 -0.00490 1.20399 D58 -2.06625 -0.00004 -0.00417 -0.00022 -0.00440 -2.07065 D59 -0.20976 -0.00001 -0.00046 -0.00068 -0.00114 -0.21090 D60 -2.56262 0.00000 -0.00090 -0.00008 -0.00097 -2.56359 D61 2.31174 0.00004 0.00083 -0.00008 0.00075 2.31249 D62 -0.04113 0.00005 0.00040 0.00052 0.00092 -0.04020 D63 3.13456 -0.00000 -0.00084 0.00041 -0.00042 3.13414 D64 -0.20173 0.00000 -0.00073 -0.00021 -0.00093 -0.20266 D65 -0.02291 0.00001 -0.00125 0.00093 -0.00031 -0.02322 D66 2.92399 0.00001 -0.00114 0.00032 -0.00082 2.92317 D67 -2.84783 0.00003 0.00034 -0.00007 0.00028 -2.84755 D68 0.47192 0.00000 -0.00003 0.00001 -0.00001 0.47191 D69 0.48441 0.00003 0.00016 0.00061 0.00079 0.48520 D70 -2.47903 0.00001 -0.00020 0.00069 0.00050 -2.47853 D71 -0.25560 -0.00006 -0.00133 -0.00044 -0.00177 -0.25736 D72 2.69520 -0.00003 -0.00100 -0.00048 -0.00146 2.69374 D73 2.75779 0.00002 0.00305 0.00018 0.00322 2.76101 D74 -0.24567 0.00004 0.00286 -0.00011 0.00275 -0.24292 D75 -0.09224 -0.00002 0.00153 -0.00042 0.00111 -0.09113 D76 3.02171 -0.00002 0.00105 0.00010 0.00115 3.02286 D77 1.24404 0.00002 0.00129 0.00016 0.00145 1.24549 D78 -1.92520 0.00003 0.00081 0.00068 0.00149 -1.92371 D79 -2.68994 -0.00000 0.00178 -0.00058 0.00120 -2.68874 D80 0.42401 0.00000 0.00129 -0.00006 0.00123 0.42525 D81 0.00557 0.00001 -0.00021 0.00012 -0.00009 0.00548 D82 -3.13629 0.00001 0.00013 -0.00008 0.00005 -3.13624 D83 -3.14095 0.00000 -0.00021 0.00006 -0.00015 -3.14110 D84 0.00038 -0.00000 0.00013 -0.00014 -0.00001 0.00037 D85 -3.12243 -0.00002 -0.00171 -0.00065 -0.00236 -3.12479 D86 0.01912 -0.00002 -0.00176 -0.00061 -0.00237 0.01675 D87 0.01944 -0.00001 -0.00206 -0.00044 -0.00250 0.01693 D88 -3.12220 -0.00001 -0.00211 -0.00041 -0.00252 -3.12471 D89 -3.14048 0.00000 -0.00017 0.00004 -0.00013 -3.14061 D90 0.00250 -0.00000 -0.00030 0.00001 -0.00029 0.00221 D91 0.00115 -0.00000 -0.00012 0.00000 -0.00012 0.00104 D92 -3.13905 -0.00000 -0.00025 -0.00002 -0.00027 -3.13933 D93 3.14098 -0.00000 0.00017 -0.00006 0.00011 3.14109 D94 -0.00063 -0.00000 0.00012 -0.00002 0.00009 -0.00054 D95 -0.00065 0.00000 0.00012 -0.00002 0.00010 -0.00056 D96 3.14092 0.00000 0.00007 0.00001 0.00008 3.14100 D97 -0.00079 -0.00000 0.00004 -0.00001 0.00003 -0.00076 D98 3.14154 0.00000 -0.00003 0.00002 -0.00002 3.14152 D99 3.13944 0.00000 0.00017 0.00002 0.00019 3.13963 D100 -0.00142 0.00000 0.00010 0.00004 0.00014 -0.00128 D101 -0.00009 0.00000 0.00004 0.00003 0.00008 -0.00001 D102 -3.14116 0.00000 0.00010 -0.00001 0.00009 -3.14108 D103 3.14077 0.00000 0.00012 0.00001 0.00013 3.14090 D104 -0.00031 0.00000 0.00017 -0.00003 0.00014 -0.00017 D105 0.00058 -0.00000 -0.00005 -0.00005 -0.00010 0.00048 D106 -3.14136 -0.00000 -0.00005 0.00001 -0.00005 -3.14141 D107 -3.14153 -0.00000 -0.00010 -0.00001 -0.00011 3.14155 D108 -0.00029 -0.00000 -0.00011 0.00005 -0.00006 -0.00035 D109 -0.00021 0.00000 -0.00004 0.00005 0.00001 -0.00020 D110 3.14141 0.00000 0.00001 0.00001 0.00003 3.14143 D111 -3.14145 -0.00000 -0.00003 -0.00001 -0.00004 -3.14149 D112 0.00017 -0.00000 0.00002 -0.00005 -0.00003 0.00014 Item Value Threshold Converged? Maximum Force 0.000595 0.000002 NO RMS Force 0.000061 0.000001 NO Maximum Displacement 0.011479 0.000006 NO RMS Displacement 0.002466 0.000004 NO Predicted change in Energy=-1.975592D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727286 5.277989 7.315015 2 9 0 -1.128112 7.890248 3.783180 3 9 0 3.833586 9.715678 3.947755 4 8 0 3.137434 5.676936 4.876817 5 1 0 3.371409 5.430279 3.955835 6 7 0 5.330936 7.398203 0.969780 7 7 0 4.490565 6.001905 2.517759 8 7 0 4.997972 7.110282 3.109437 9 7 0 2.016441 7.547237 8.470525 10 7 0 -0.450769 9.373360 15.435863 11 6 0 4.710634 6.225047 1.236434 12 6 0 5.489657 7.928438 2.169129 13 6 0 4.933606 7.258569 4.554118 14 6 0 3.529175 6.986988 5.057537 15 6 0 2.382435 8.044705 4.918315 16 6 0 1.043561 7.523828 4.566456 17 6 0 0.089126 8.355055 4.113713 18 6 0 0.285145 9.785344 4.207834 19 6 0 1.561464 10.220029 4.191281 20 6 0 2.592027 9.396640 4.383103 21 6 0 3.039398 7.615162 6.290350 22 6 0 2.288453 6.928464 7.361203 23 6 0 1.085102 5.483334 8.892015 24 6 0 1.331249 6.743751 9.355309 25 6 0 0.941575 7.293181 10.667061 26 6 0 0.262085 6.516293 11.612119 27 6 0 -0.097959 7.045962 12.838125 28 6 0 0.219933 8.373719 13.141325 29 6 0 0.899053 9.159783 12.206586 30 6 0 1.253970 8.619573 10.982605 31 6 0 -0.150635 8.926943 14.411065 32 1 0 4.413497 5.517122 0.476059 33 1 0 5.942104 8.881619 2.399154 34 1 0 0.835792 6.469978 4.690911 35 1 0 -0.574607 10.406076 4.454153 36 1 0 3.647253 8.419098 6.691335 37 1 0 0.572299 4.669845 9.382588 38 1 0 0.009328 5.485142 11.394845 39 1 0 -0.624063 6.436088 13.563240 40 1 0 1.145400 10.188737 12.442012 41 1 0 1.780038 9.221986 10.253116 42 1 0 5.277783 8.255741 4.808876 43 1 0 5.594374 6.521643 5.017062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.239375 0.000000 3 F 5.955504 5.289397 0.000000 4 O 2.844729 4.928456 4.202287 0.000000 5 H 3.743049 5.130979 4.310258 0.981729 0.000000 6 N 7.598921 7.062338 4.059690 4.799911 4.077866 7 N 5.583316 6.061077 4.033437 2.738927 1.909798 8 N 5.633965 6.212180 2.974334 2.939339 2.486867 9 N 2.562870 5.654827 5.334754 4.203497 5.167192 10 N 9.352228 11.766198 12.265786 11.748711 12.725878 11 C 6.837136 6.584053 4.506105 4.003470 3.133740 12 C 6.903655 6.811863 3.016672 4.234830 3.730964 13 C 4.671802 6.143109 2.759549 2.414939 2.478114 14 C 3.356142 4.912248 2.961424 1.379260 1.913631 15 C 3.718616 3.692739 2.416604 2.485574 2.956292 16 C 3.614671 2.337509 3.601560 2.809206 3.189778 17 C 4.732889 1.344234 3.987457 4.128781 4.399161 18 C 5.661324 2.401877 3.558640 5.045999 5.343699 19 C 5.848843 3.581653 2.340131 4.857297 5.125723 20 C 5.129052 4.058146 1.353803 3.791757 4.064728 21 C 2.869487 4.871315 3.245097 2.400918 3.214640 22 C 1.743878 5.039860 4.669864 2.908482 3.874776 23 C 1.715079 6.065620 7.064886 4.513465 5.440210 24 C 2.543247 6.197704 6.658505 4.945431 5.919610 25 C 3.989306 7.213038 7.705926 6.400077 7.376656 26 C 4.705881 8.069243 9.040695 7.371326 8.334627 27 C 6.079638 9.152380 10.080829 8.701979 9.671713 28 C 6.767684 9.467093 9.969006 9.169872 10.147358 29 C 6.299346 8.756419 8.782300 8.418199 9.385981 30 C 4.984118 7.618264 7.572646 7.034713 8.001914 31 C 8.197279 10.722972 11.223946 10.596029 11.573387 32 H 7.351478 6.875915 5.478763 4.584817 3.633501 33 H 7.410568 7.272296 2.745846 4.926964 4.576404 34 H 3.016872 2.588062 4.480359 2.441523 2.837369 35 H 6.307180 2.661947 4.490573 6.026828 6.370080 36 H 3.733874 5.616152 3.040243 3.327438 4.061046 37 H 2.445137 6.679504 8.101472 5.281679 6.153286 38 H 4.431626 8.063235 9.379847 7.232325 8.163668 39 H 6.775718 9.900415 11.094318 9.496269 10.453597 40 H 7.123212 9.242688 8.922025 9.030876 9.980643 41 H 4.918368 7.217405 6.649690 6.581375 7.520988 42 H 5.268185 6.497778 2.226803 3.352006 3.513570 43 H 4.667079 6.970463 3.800744 2.601874 2.694226 6 7 8 9 10 6 N 0.000000 7 N 2.247690 0.000000 8 N 2.184467 1.355007 0.000000 9 N 8.201783 6.629084 6.149936 0.000000 10 N 15.703404 14.235901 13.665689 7.611687 0.000000 11 C 1.353578 1.319097 2.091494 7.831918 15.432943 12 C 1.320900 2.198012 1.339892 7.205285 14.607624 13 C 3.608995 2.433567 1.453697 4.891975 12.323806 14 C 4.486111 2.888794 2.442880 3.775013 11.368569 15 C 4.970166 3.792085 3.314547 3.605499 10.973203 16 C 5.597628 4.288967 4.234535 4.023531 11.126446 17 C 6.186796 5.239947 5.162829 4.832073 11.380664 18 C 6.453172 5.903923 5.529301 5.116350 11.259659 19 C 5.705233 5.401192 4.759254 5.065841 11.454542 20 C 4.811044 4.313719 3.555029 4.523120 11.463972 21 C 5.797127 4.352117 3.769499 2.409194 9.945498 22 C 7.094198 5.400626 5.045004 1.299024 8.870230 23 C 9.189974 7.245497 7.169081 2.303203 7.766154 24 C 9.313586 7.568599 7.251904 1.377651 6.860289 25 C 10.644942 8.981862 8.579365 2.458588 5.385836 26 C 11.820761 10.042510 9.750746 3.743023 4.826179 27 C 13.055826 11.342599 10.982715 4.878309 3.505638 28 C 13.237087 11.692901 11.183233 5.072168 2.591144 29 C 12.206987 10.804837 10.186251 4.219835 3.506546 30 C 10.879800 9.432992 8.847727 2.835809 4.827612 31 C 14.596328 13.097606 12.551302 6.472235 1.157402 32 H 2.150331 2.099880 3.132803 8.589454 16.196524 33 H 2.148757 3.227040 2.129206 7.352071 14.528125 34 H 5.908869 4.277738 4.498310 4.103645 11.204412 35 H 7.487562 6.985865 6.612424 5.569357 11.030857 36 H 6.050885 4.896196 4.045669 2.566165 9.704182 37 H 10.043102 8.015801 8.055728 3.346161 7.733812 38 H 11.860071 9.957468 9.806918 4.102729 5.626699 39 H 13.963628 12.179925 11.888810 5.843172 3.487737 40 H 12.526687 11.278762 10.555385 4.848603 3.489375 41 H 10.105216 8.806340 8.114589 2.457296 5.644490 42 H 3.934063 3.308882 2.068444 4.954392 12.124283 43 H 4.149488 2.781193 2.083561 5.077386 12.378508 11 12 13 14 15 11 C 0.000000 12 C 2.092447 0.000000 13 C 3.482084 2.538915 0.000000 14 C 4.071515 3.615622 1.516448 0.000000 15 C 4.721008 4.150466 2.694276 1.566257 0.000000 16 C 5.120869 5.067411 3.899098 2.589910 1.479088 17 C 5.845853 5.755792 4.986505 3.820517 2.450095 18 C 6.410139 5.889937 5.302140 4.367667 2.816599 19 C 5.882879 4.977066 4.502581 3.882633 2.436104 20 C 4.944595 3.931101 3.175467 2.671990 1.469050 21 C 5.501593 4.804829 2.594164 1.467758 1.580692 22 C 6.623787 6.181043 3.871115 2.617192 2.687477 23 C 8.503090 8.400942 6.064634 4.789331 4.902447 24 C 8.809394 8.386717 6.024404 4.833310 4.741771 25 C 10.211927 9.659372 7.301068 6.185159 5.974023 26 C 11.292885 10.885390 8.496438 7.338799 7.186024 27 C 12.585536 12.075914 9.694670 8.584703 8.359021 28 C 12.903861 12.180203 9.859128 8.844305 8.508969 29 C 11.978525 11.105872 8.857341 7.921330 7.520818 30 C 10.614618 9.802860 7.531102 6.553496 6.195120 31 C 14.300457 13.515728 11.215720 10.236840 9.864435 32 H 1.080564 3.136726 4.464719 4.892083 5.499776 33 H 3.150525 1.079896 2.880144 4.059415 4.440478 34 H 5.196903 5.490442 4.175245 2.766953 2.218915 35 H 7.467830 6.937962 6.344857 5.375431 3.812560 36 H 5.974997 4.907703 2.751224 2.175817 2.209873 37 H 9.268458 9.318414 7.002615 5.728729 5.881838 38 H 11.217979 11.005341 8.613310 7.403130 7.357203 39 H 13.433305 13.016545 10.617365 9.481554 9.293084 40 H 12.409138 11.380407 9.227961 8.394287 7.920426 41 H 9.943370 8.988070 6.802837 5.920198 5.496270 42 H 4.148218 2.668386 1.085224 2.174671 2.905091 43 H 3.893856 3.178170 1.092699 2.117364 3.556125 16 17 18 19 20 16 C 0.000000 17 C 1.344195 0.000000 18 C 2.412106 1.446724 0.000000 19 C 2.771006 2.377378 1.348412 0.000000 20 C 2.436963 2.724332 2.345956 1.332976 0.000000 21 C 2.638848 3.740227 4.078292 3.657281 2.647904 22 C 3.116862 4.173535 4.703056 4.627236 3.879837 23 C 4.782866 5.663120 6.410053 6.690299 6.157522 24 C 4.860494 5.622589 6.069771 6.229341 5.774965 25 C 6.105816 6.693327 6.954379 7.133472 6.829105 26 C 7.160112 7.722503 8.093865 8.394931 8.123035 27 C 8.363728 8.824064 9.062721 9.359289 9.178732 28 C 8.656157 9.028579 9.044567 9.236441 9.131246 29 C 7.814654 8.173014 8.046629 8.112214 8.008068 30 C 6.512441 6.971980 6.942273 6.984131 6.778470 31 C 10.015546 10.316007 10.248545 10.442573 10.406864 32 H 5.666982 6.323494 7.013355 6.637342 5.799432 33 H 5.525985 6.121629 6.007431 4.918645 3.927380 34 H 1.081322 2.108123 3.395324 3.852157 3.427019 35 H 3.307330 2.182460 1.088649 2.160212 3.324391 36 H 3.477906 4.394145 4.397519 3.720771 2.719748 37 H 5.618046 6.447890 7.282092 7.663723 7.170548 38 H 7.200887 7.826727 8.379793 8.758973 8.434138 39 H 9.214460 9.668746 9.978366 10.340616 10.167744 40 H 8.314836 8.592944 8.288815 8.261274 8.225945 41 H 5.980322 6.426744 6.252801 6.147333 5.928482 42 H 4.303847 5.235960 5.256174 4.248632 2.948935 43 H 4.681594 5.872410 6.284465 5.533926 4.204950 21 22 23 24 25 21 C 0.000000 22 C 1.477227 0.000000 23 C 3.890067 2.424838 0.000000 24 C 3.615398 2.219643 1.365240 0.000000 25 C 4.864168 3.588286 2.539082 1.474590 0.000000 26 C 6.102639 4.727191 3.023794 2.507596 1.399427 27 C 7.282881 5.975403 4.406044 3.776768 2.419766 28 C 7.447190 6.306928 5.211476 4.269161 2.794693 29 C 6.478331 5.512435 4.953511 3.762151 2.419947 30 C 5.119946 4.128505 3.772940 2.484506 1.398740 31 C 8.822872 7.722927 6.621586 5.702892 4.228435 32 H 6.332133 7.342541 9.050286 9.478710 10.911698 33 H 5.017073 6.464202 8.791817 8.615019 9.792176 34 H 2.953901 3.074230 4.322603 4.698621 6.033508 35 H 4.921570 5.361142 6.832470 6.408296 7.112606 36 H 1.084707 2.125335 4.475077 3.907354 4.939107 37 H 4.931877 3.483180 1.079534 2.208583 2.944169 38 H 6.306677 4.852613 2.724234 2.737020 2.160500 39 H 8.228371 6.869530 5.064517 4.650224 3.402011 40 H 6.932060 6.144149 5.894653 4.629277 3.402387 41 H 4.457733 3.725841 4.038942 2.673784 2.143516 42 H 2.759615 4.148751 6.475866 6.207359 7.351705 43 H 3.056951 4.073035 6.035468 6.086374 7.359776 26 27 28 29 30 26 C 0.000000 27 C 1.383211 0.000000 28 C 2.406300 1.398544 0.000000 29 C 2.783371 2.420974 1.397440 0.000000 30 C 2.409131 2.783330 2.406190 1.384169 0.000000 31 C 3.716943 2.452551 1.433742 2.452710 3.717759 32 H 11.926625 13.248067 13.643866 12.775976 11.401549 33 H 11.078632 12.199349 12.181766 11.031566 9.783807 34 H 6.945099 8.220751 8.684066 7.982757 6.661909 35 H 8.189441 9.044809 8.957049 7.989064 7.011132 36 H 6.268504 7.327697 7.304173 6.206384 4.917620 37 H 2.911428 4.246871 5.288757 5.314252 4.315679 38 H 1.083682 2.128550 3.382074 3.866978 3.397607 39 H 2.144427 1.083754 2.155170 3.402779 3.867078 40 H 3.867274 3.402923 2.154023 1.083909 2.145678 41 H 3.387011 3.865776 3.390462 2.143839 1.082498 42 H 8.629428 9.738122 9.748101 8.643881 7.378236 43 H 8.481044 9.687445 9.915566 8.983044 7.669949 31 32 33 34 35 31 C 0.000000 32 H 15.054652 0.000000 33 H 13.468835 4.165906 0.000000 34 H 10.074279 5.610070 6.094472 0.000000 35 H 10.075102 8.037928 7.001037 4.187858 0.000000 36 H 8.618357 6.902047 4.889078 3.962964 5.174666 37 H 6.628054 9.736475 9.764333 5.032071 7.649132 38 H 4.579210 11.773598 11.298510 6.826102 8.528176 39 H 2.673443 14.053321 13.180743 8.991693 9.936736 40 H 2.673761 13.254753 11.206067 8.602592 8.173834 41 H 4.593809 10.782021 8.895132 6.277203 6.369804 42 H 11.050804 5.198108 2.576781 4.788961 6.245017 43 H 11.271108 4.798358 3.541729 4.770026 7.311772 36 37 38 39 40 36 H 0.000000 37 H 5.545727 0.000000 38 H 6.630656 2.242950 0.000000 39 H 8.330639 4.693479 2.451004 0.000000 40 H 6.516224 6.336142 4.950860 4.297735 0.000000 41 H 4.100903 4.789410 4.289867 4.949530 2.475608 42 H 2.495790 7.477906 8.877377 10.713628 8.892572 43 H 3.192931 6.907113 8.540678 10.569458 9.400576 41 42 43 41 H 0.000000 42 H 6.542752 0.000000 43 H 7.018353 1.775012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202238 0.0637812 0.0616249 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4183782484 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.003170 -0.001254 0.000743 Rot= 1.000000 0.000022 0.000018 -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= 35728203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2263. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1209 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3261. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1747 1267. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892301 A.U. after 9 cycles NFock= 9 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 -0.000008625 -0.000044462 0.000045768 2 9 -0.000170066 -0.000118904 -0.000045647 3 9 -0.000127198 -0.000065534 0.000072949 4 8 -0.000032048 -0.000022056 -0.000237903 5 1 -0.000013872 0.000015040 0.000171614 6 7 -0.000028224 -0.000011551 -0.000225444 7 7 0.000019410 0.000121013 -0.000038842 8 7 0.000160046 0.000013177 -0.000135992 9 7 -0.000015436 0.000028645 0.000057632 10 7 -0.000017624 0.000089599 0.000225918 11 6 -0.000048979 -0.000217759 0.000020490 12 6 -0.000113317 0.000063806 0.000413635 13 6 -0.000166408 0.000032820 0.000013662 14 6 0.000257229 0.000051397 -0.000028528 15 6 -0.000143232 -0.000032780 0.000215731 16 6 -0.000030706 0.000087992 -0.000024257 17 6 0.000256644 0.000073667 0.000030115 18 6 -0.000054584 0.000012155 0.000045128 19 6 -0.000007360 -0.000019238 -0.000048571 20 6 0.000201355 0.000060511 -0.000111866 21 6 -0.000077355 -0.000013860 -0.000095073 22 6 0.000029734 -0.000055382 -0.000026172 23 6 -0.000001092 0.000074552 -0.000012690 24 6 0.000010175 -0.000006171 0.000007029 25 6 0.000031367 0.000075503 0.000005182 26 6 0.000019935 -0.000013805 -0.000093399 27 6 -0.000029427 0.000065618 0.000127839 28 6 0.000027026 -0.000061200 -0.000004807 29 6 -0.000007037 0.000111838 0.000105616 30 6 -0.000020640 -0.000181970 -0.000080607 31 6 -0.000021003 -0.000091049 -0.000259875 32 1 0.000001781 -0.000004590 -0.000020445 33 1 0.000027413 -0.000004411 0.000021475 34 1 -0.000007698 -0.000014484 -0.000015086 35 1 0.000040213 0.000011830 0.000003947 36 1 0.000004415 0.000030321 -0.000024290 37 1 0.000008460 -0.000021218 -0.000033393 38 1 -0.000006668 0.000011134 0.000005283 39 1 0.000011404 0.000005340 -0.000019326 40 1 -0.000002525 -0.000033183 -0.000012503 41 1 0.000005154 0.000019434 -0.000002403 42 1 0.000012819 -0.000006482 0.000009421 43 1 0.000026544 -0.000015303 -0.000001317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413635 RMS 0.000092721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281192 RMS 0.000045738 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= -1.81D-06 DEPred=-1.98D-06 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 5.0454D-01 5.4260D-02 Trust test= 9.18D-01 RLast= 1.81D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00176 0.00614 0.01065 0.01102 0.01154 Eigenvalues --- 0.01445 0.01537 0.01653 0.01690 0.01766 Eigenvalues --- 0.01803 0.01850 0.01972 0.01998 0.02050 Eigenvalues --- 0.02113 0.02125 0.02140 0.02174 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02315 0.02399 0.02430 0.02493 0.02511 Eigenvalues --- 0.02555 0.02577 0.02657 0.02910 0.03520 Eigenvalues --- 0.04405 0.04663 0.05546 0.05782 0.06539 Eigenvalues --- 0.08451 0.09172 0.09288 0.11023 0.12926 Eigenvalues --- 0.12985 0.15823 0.15931 0.15989 0.15998 Eigenvalues --- 0.16000 0.16001 0.16006 0.16008 0.16114 Eigenvalues --- 0.16771 0.17664 0.17847 0.20380 0.21018 Eigenvalues --- 0.22032 0.22962 0.22991 0.23145 0.23345 Eigenvalues --- 0.23888 0.24155 0.24304 0.24644 0.24671 Eigenvalues --- 0.24981 0.24990 0.25003 0.25903 0.26830 Eigenvalues --- 0.29620 0.30327 0.30522 0.31162 0.31578 Eigenvalues --- 0.33237 0.33391 0.34442 0.34584 0.35001 Eigenvalues --- 0.35232 0.35252 0.35363 0.35375 0.35448 Eigenvalues --- 0.35474 0.35525 0.35679 0.35747 0.35815 Eigenvalues --- 0.35940 0.36017 0.36134 0.40343 0.42136 Eigenvalues --- 0.42377 0.42748 0.43295 0.46013 0.46353 Eigenvalues --- 0.47058 0.47979 0.48252 0.48962 0.49593 Eigenvalues --- 0.50303 0.51482 0.51977 0.52724 0.54542 Eigenvalues --- 0.55365 0.55892 0.58117 0.59075 0.61434 Eigenvalues --- 0.64830 0.66638 1.34646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.59259790D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00451 0.27368 -0.12705 -0.10582 -0.06172 RFO-DIIS coefs: -0.14179 0.08450 0.05013 0.02357 Iteration 1 RMS(Cart)= 0.00157041 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29545 0.00001 0.00016 -0.00002 0.00014 3.29559 R2 3.24103 -0.00003 0.00003 -0.00008 -0.00006 3.24097 R3 2.54023 0.00021 -0.00049 0.00049 -0.00000 2.54023 R4 2.55832 -0.00016 0.00055 -0.00047 0.00008 2.55840 R5 1.85520 -0.00017 0.00003 -0.00027 -0.00023 1.85497 R6 2.60642 0.00003 0.00012 0.00000 0.00013 2.60655 R7 2.55789 0.00010 0.00001 0.00016 0.00017 2.55806 R8 2.49614 0.00028 -0.00035 0.00051 0.00016 2.49630 R9 2.56059 0.00000 0.00021 -0.00015 0.00006 2.56065 R10 2.49273 -0.00004 -0.00005 -0.00003 -0.00008 2.49265 R11 2.53203 -0.00022 0.00032 -0.00044 -0.00012 2.53191 R12 2.74709 -0.00003 -0.00012 0.00007 -0.00005 2.74704 R13 2.45480 0.00006 -0.00012 0.00014 0.00002 2.45482 R14 2.60338 -0.00002 0.00022 -0.00016 0.00006 2.60345 R15 2.18717 0.00024 0.00020 0.00009 0.00029 2.18746 R16 2.04197 0.00002 -0.00003 0.00004 0.00001 2.04198 R17 2.04071 0.00001 -0.00003 0.00002 -0.00000 2.04070 R18 2.86567 -0.00013 0.00030 -0.00033 -0.00003 2.86564 R19 2.05078 0.00000 -0.00002 -0.00001 -0.00004 2.05074 R20 2.06490 0.00002 -0.00015 0.00012 -0.00003 2.06487 R21 2.95980 -0.00000 -0.00027 0.00048 0.00020 2.96000 R22 2.77366 0.00001 -0.00005 0.00003 -0.00002 2.77364 R23 2.79507 -0.00004 -0.00008 -0.00009 -0.00017 2.79490 R24 2.77610 0.00001 0.00008 0.00004 0.00012 2.77622 R25 2.98708 -0.00004 -0.00026 -0.00017 -0.00043 2.98664 R26 2.54016 -0.00007 0.00018 -0.00019 -0.00000 2.54016 R27 2.04340 0.00001 -0.00001 0.00003 0.00002 2.04342 R28 2.73391 0.00002 0.00012 -0.00005 0.00007 2.73398 R29 2.54813 0.00001 -0.00010 0.00008 -0.00002 2.54811 R30 2.05725 -0.00002 0.00004 -0.00007 -0.00003 2.05722 R31 2.51896 0.00000 -0.00038 0.00020 -0.00019 2.51877 R32 2.79155 0.00003 0.00004 0.00003 0.00007 2.79162 R33 2.04980 0.00002 -0.00005 0.00006 0.00001 2.04981 R34 2.57993 -0.00001 -0.00003 0.00001 -0.00002 2.57991 R35 2.04002 -0.00000 -0.00001 -0.00002 -0.00003 2.04000 R36 2.78657 -0.00000 -0.00002 0.00002 0.00000 2.78657 R37 2.64453 -0.00001 0.00004 -0.00003 0.00002 2.64455 R38 2.64324 -0.00010 0.00028 -0.00030 -0.00002 2.64321 R39 2.61389 0.00009 -0.00017 0.00025 0.00008 2.61397 R40 2.04786 -0.00001 -0.00002 -0.00003 -0.00005 2.04781 R41 2.64287 -0.00005 0.00013 -0.00015 -0.00002 2.64284 R42 2.04800 -0.00002 0.00002 -0.00006 -0.00004 2.04796 R43 2.64078 -0.00000 0.00006 -0.00003 0.00003 2.64081 R44 2.70938 -0.00002 -0.00003 -0.00004 -0.00006 2.70931 R45 2.61570 0.00010 -0.00023 0.00027 0.00004 2.61574 R46 2.04829 -0.00003 0.00006 -0.00011 -0.00005 2.04824 R47 2.04562 0.00002 -0.00007 0.00006 -0.00001 2.04562 A1 1.55362 -0.00001 0.00018 -0.00020 -0.00002 1.55360 A2 1.86907 0.00003 -0.00008 0.00023 0.00015 1.86922 A3 1.79682 -0.00002 0.00025 -0.00013 0.00012 1.79694 A4 1.79601 0.00010 0.00002 0.00020 0.00022 1.79623 A5 1.90757 0.00005 -0.00008 0.00005 -0.00004 1.90754 A6 2.09533 0.00000 -0.00047 0.00030 -0.00016 2.09517 A7 2.28021 -0.00005 0.00056 -0.00036 0.00020 2.28041 A8 1.95496 -0.00000 0.00003 -0.00004 -0.00001 1.95495 A9 1.99811 -0.00010 -0.00009 -0.00017 -0.00025 1.99786 A10 2.15941 0.00004 0.00013 -0.00002 0.00012 2.15953 A11 2.12566 0.00006 -0.00005 0.00018 0.00013 2.12580 A12 1.92623 -0.00003 -0.00010 0.00004 -0.00005 1.92617 A13 2.21188 0.00003 0.00024 -0.00002 0.00023 2.21211 A14 2.14507 -0.00000 -0.00015 -0.00003 -0.00017 2.14490 A15 1.93120 -0.00004 -0.00024 0.00024 0.00000 1.93120 A16 1.88913 0.00002 0.00031 -0.00011 0.00020 1.88933 A17 1.90231 -0.00000 0.00001 -0.00016 -0.00015 1.90216 A18 1.96097 -0.00001 0.00034 -0.00023 0.00011 1.96108 A19 1.87404 0.00004 -0.00054 0.00042 -0.00012 1.87392 A20 1.90546 -0.00001 0.00012 -0.00017 -0.00005 1.90541 A21 1.97105 0.00001 -0.00035 0.00022 -0.00013 1.97092 A22 2.00626 -0.00001 -0.00008 -0.00014 -0.00022 2.00605 A23 2.00621 0.00001 -0.00006 0.00015 0.00009 2.00630 A24 2.12659 -0.00002 0.00021 -0.00000 0.00021 2.12680 A25 2.10741 -0.00001 0.00050 -0.00023 0.00027 2.10768 A26 2.03317 0.00006 -0.00016 -0.00001 -0.00017 2.03300 A27 2.15245 -0.00008 -0.00045 -0.00012 -0.00057 2.15188 A28 1.94611 -0.00000 0.00014 -0.00013 0.00002 1.94613 A29 2.07946 0.00004 0.00017 0.00028 0.00045 2.07990 A30 2.10252 -0.00002 0.00016 0.00010 0.00026 2.10277 A31 2.10028 0.00001 0.00031 -0.00009 0.00023 2.10050 A32 2.08261 0.00000 -0.00016 0.00010 -0.00007 2.08255 A33 2.10019 -0.00002 -0.00015 0.00000 -0.00015 2.10003 A34 2.10826 -0.00008 0.00034 -0.00038 -0.00005 2.10820 A35 2.07207 0.00006 0.00014 0.00014 0.00028 2.07234 A36 2.08661 0.00002 -0.00047 0.00021 -0.00026 2.08635 A37 2.03326 -0.00003 -0.00018 -0.00001 -0.00020 2.03306 A38 2.06170 0.00005 -0.00008 0.00025 0.00017 2.06187 A39 2.17303 -0.00002 0.00021 -0.00020 0.00002 2.17305 A40 2.13046 -0.00000 0.00053 -0.00030 0.00022 2.13068 A41 2.05429 -0.00004 -0.00026 0.00010 -0.00016 2.05413 A42 2.11435 0.00005 0.00035 -0.00016 0.00020 2.11455 A43 2.10666 -0.00001 -0.00015 0.00012 -0.00002 2.10664 A44 2.18898 0.00006 -0.00016 0.00025 0.00009 2.18907 A45 2.02718 -0.00006 -0.00011 -0.00008 -0.00020 2.02698 A46 2.14630 0.00003 0.00002 0.00015 0.00017 2.14647 A47 1.93090 -0.00003 0.00028 -0.00043 -0.00016 1.93075 A48 1.94059 -0.00000 0.00006 -0.00008 -0.00002 1.94057 A49 1.98893 -0.00001 -0.00015 0.00013 -0.00002 1.98892 A50 2.19486 0.00005 -0.00017 0.00018 0.00001 2.19488 A51 2.09909 -0.00004 0.00031 -0.00030 0.00001 2.09911 A52 1.93377 0.00004 -0.00020 0.00026 0.00006 1.93383 A53 2.10074 -0.00006 0.00043 -0.00048 -0.00006 2.10069 A54 2.24866 0.00002 -0.00023 0.00022 -0.00000 2.24866 A55 1.99344 -0.00001 0.00013 -0.00014 -0.00001 1.99343 A56 2.07766 -0.00000 0.00003 -0.00003 -0.00000 2.07766 A57 2.21208 0.00002 -0.00016 0.00017 0.00001 2.21209 A58 2.12023 0.00002 -0.00013 0.00015 0.00002 2.12025 A59 2.08862 -0.00000 0.00002 -0.00003 -0.00001 2.08861 A60 2.07434 -0.00001 0.00011 -0.00012 -0.00001 2.07433 A61 2.10874 0.00001 -0.00007 0.00007 0.00000 2.10875 A62 2.10144 0.00000 0.00005 -0.00000 0.00004 2.10148 A63 2.07300 -0.00001 0.00002 -0.00007 -0.00005 2.07296 A64 2.09040 -0.00001 -0.00004 -0.00002 -0.00005 2.09035 A65 2.09891 -0.00000 -0.00002 -0.00001 -0.00003 2.09888 A66 2.09387 0.00001 0.00005 0.00003 0.00008 2.09395 A67 2.09380 0.00001 0.00011 -0.00002 0.00009 2.09389 A68 2.09391 0.00000 -0.00010 0.00006 -0.00004 2.09386 A69 2.09548 -0.00001 -0.00000 -0.00004 -0.00005 2.09543 A70 2.09043 -0.00002 -0.00002 -0.00007 -0.00009 2.09034 A71 2.09341 0.00002 0.00002 0.00006 0.00008 2.09349 A72 2.09934 0.00000 0.00000 0.00001 0.00001 2.09935 A73 2.10867 0.00003 -0.00009 0.00015 0.00006 2.10872 A74 2.07628 -0.00000 0.00000 0.00000 0.00001 2.07629 A75 2.09824 -0.00003 0.00009 -0.00015 -0.00006 2.09817 A76 3.14115 0.00003 0.00041 -0.00001 0.00039 3.14154 A77 3.14063 0.00008 0.00037 0.00132 0.00169 3.14232 D1 0.00909 0.00002 0.00039 -0.00032 0.00007 0.00916 D2 3.12459 0.00002 -0.00000 0.00032 0.00032 3.12490 D3 -0.00785 -0.00002 -0.00039 0.00031 -0.00008 -0.00793 D4 3.13824 -0.00000 -0.00008 0.00015 0.00007 3.13831 D5 -0.81828 0.00004 0.00087 0.00056 0.00143 -0.81685 D6 1.72932 0.00002 0.00064 0.00067 0.00130 1.73063 D7 2.95159 0.00001 0.00056 0.00046 0.00101 2.95260 D8 -0.00839 0.00002 0.00026 -0.00039 -0.00013 -0.00852 D9 3.13395 -0.00000 -0.00010 0.00016 0.00006 3.13401 D10 0.00738 -0.00001 -0.00007 0.00017 0.00010 0.00748 D11 -3.13094 -0.00002 0.00013 -0.00027 -0.00013 -3.13107 D12 -0.00084 0.00002 0.00027 -0.00032 -0.00004 -0.00088 D13 3.12936 0.00000 0.00085 -0.00106 -0.00021 3.12915 D14 0.00583 -0.00003 -0.00034 0.00045 0.00011 0.00594 D15 -3.13649 -0.00000 0.00001 -0.00009 -0.00008 -3.13657 D16 -0.00437 -0.00001 -0.00013 0.00010 -0.00004 -0.00441 D17 3.13410 0.00000 -0.00033 0.00051 0.00018 3.13428 D18 -3.13296 0.00002 -0.00078 0.00094 0.00016 -3.13281 D19 0.00550 0.00003 -0.00097 0.00135 0.00038 0.00588 D20 -0.86567 -0.00002 -0.00270 -0.00000 -0.00270 -0.86837 D21 -3.02141 -0.00000 -0.00317 0.00020 -0.00296 -3.02438 D22 1.19127 0.00000 -0.00349 0.00055 -0.00294 1.18833 D23 2.26175 -0.00005 -0.00199 -0.00092 -0.00291 2.25884 D24 0.10601 -0.00003 -0.00246 -0.00072 -0.00318 0.10283 D25 -1.96450 -0.00002 -0.00278 -0.00036 -0.00315 -1.96764 D26 -0.00764 -0.00001 -0.00028 0.00023 -0.00004 -0.00769 D27 -3.12472 -0.00001 0.00010 -0.00038 -0.00027 -3.12500 D28 0.00138 -0.00000 -0.00003 0.00001 -0.00002 0.00136 D29 -3.14009 0.00000 -0.00004 0.00004 -0.00000 -3.14010 D30 1.15012 -0.00002 -0.00005 -0.00006 -0.00011 1.15001 D31 -1.35128 -0.00000 0.00033 -0.00013 0.00020 -1.35108 D32 -2.66030 0.00003 0.00004 0.00022 0.00026 -2.66004 D33 -3.01935 -0.00002 0.00040 -0.00018 0.00022 -3.01913 D34 0.76244 -0.00001 0.00078 -0.00026 0.00053 0.76297 D35 -0.54658 0.00002 0.00049 0.00009 0.00058 -0.54600 D36 -0.92403 -0.00001 0.00040 -0.00025 0.00015 -0.92388 D37 2.85776 -0.00000 0.00078 -0.00033 0.00046 2.85821 D38 1.54874 0.00003 0.00049 0.00002 0.00051 1.54925 D39 -0.03654 -0.00001 -0.00037 -0.00017 -0.00054 -0.03708 D40 -2.56508 0.00003 0.00043 0.00035 0.00077 -2.56431 D41 2.45306 -0.00001 -0.00085 0.00003 -0.00082 2.45224 D42 -0.07547 0.00003 -0.00005 0.00054 0.00049 -0.07498 D43 0.09767 0.00004 0.00012 0.00053 0.00065 0.09832 D44 2.67169 0.00003 -0.00029 0.00068 0.00039 2.67208 D45 -2.36260 -0.00000 0.00013 0.00023 0.00036 -2.36224 D46 0.21143 -0.00001 -0.00028 0.00038 0.00009 0.21152 D47 -2.86035 0.00005 0.00161 0.00022 0.00183 -2.85853 D48 0.29685 0.00004 0.00166 -0.00026 0.00141 0.29825 D49 -0.26178 -0.00002 0.00071 -0.00024 0.00047 -0.26131 D50 2.89542 -0.00003 0.00076 -0.00072 0.00005 2.89547 D51 2.31303 -0.00000 0.00153 0.00019 0.00172 2.31475 D52 -0.81296 -0.00001 0.00158 -0.00028 0.00131 -0.81165 D53 0.04217 -0.00000 -0.00195 -0.00036 -0.00231 0.03986 D54 3.05072 -0.00000 -0.00235 0.00013 -0.00222 3.04850 D55 -2.51288 0.00001 -0.00111 0.00010 -0.00101 -2.51389 D56 0.49566 0.00001 -0.00151 0.00059 -0.00091 0.49475 D57 1.20399 -0.00003 -0.00194 -0.00041 -0.00235 1.20164 D58 -2.07065 -0.00003 -0.00234 0.00009 -0.00226 -2.07291 D59 -0.21090 -0.00001 -0.00005 -0.00056 -0.00061 -0.21151 D60 -2.56359 0.00000 -0.00053 -0.00005 -0.00058 -2.56418 D61 2.31249 0.00002 0.00084 -0.00015 0.00069 2.31318 D62 -0.04020 0.00003 0.00036 0.00036 0.00072 -0.03948 D63 3.13414 -0.00000 -0.00049 0.00016 -0.00033 3.13382 D64 -0.20266 0.00000 -0.00047 -0.00005 -0.00051 -0.20317 D65 -0.02322 0.00001 -0.00055 0.00064 0.00010 -0.02312 D66 2.92317 0.00001 -0.00052 0.00043 -0.00009 2.92308 D67 -2.84755 0.00001 0.00081 -0.00015 0.00066 -2.84688 D68 0.47191 0.00000 0.00103 -0.00034 0.00069 0.47260 D69 0.48520 0.00002 0.00076 0.00011 0.00088 0.48609 D70 -2.47853 0.00001 0.00099 -0.00008 0.00091 -2.47762 D71 -0.25736 -0.00002 -0.00165 0.00027 -0.00137 -0.25874 D72 2.69374 -0.00000 -0.00193 0.00053 -0.00139 2.69235 D73 2.76101 0.00001 0.00154 -0.00006 0.00148 2.76250 D74 -0.24292 0.00001 0.00201 -0.00059 0.00141 -0.24151 D75 -0.09113 -0.00003 0.00008 -0.00036 -0.00028 -0.09141 D76 3.02286 -0.00002 -0.00034 0.00032 -0.00002 3.02284 D77 1.24549 0.00003 -0.00005 0.00016 0.00011 1.24560 D78 -1.92371 0.00003 -0.00047 0.00084 0.00037 -1.92334 D79 -2.68874 -0.00000 0.00052 -0.00049 0.00002 -2.68871 D80 0.42525 0.00000 0.00010 0.00019 0.00029 0.42553 D81 0.00548 0.00001 0.00033 -0.00025 0.00007 0.00555 D82 -3.13624 0.00001 0.00033 -0.00028 0.00006 -3.13618 D83 -3.14110 -0.00000 -0.00002 -0.00008 -0.00009 -3.14119 D84 0.00037 -0.00001 -0.00001 -0.00010 -0.00011 0.00026 D85 -3.12479 -0.00002 -0.00089 -0.00052 -0.00141 -3.12621 D86 0.01675 -0.00001 -0.00094 -0.00044 -0.00137 0.01537 D87 0.01693 -0.00001 -0.00090 -0.00050 -0.00140 0.01554 D88 -3.12471 -0.00001 -0.00094 -0.00041 -0.00136 -3.12607 D89 -3.14061 0.00000 -0.00008 0.00004 -0.00004 -3.14065 D90 0.00221 -0.00000 -0.00016 0.00003 -0.00013 0.00208 D91 0.00104 -0.00000 -0.00004 -0.00004 -0.00008 0.00096 D92 -3.13933 -0.00000 -0.00012 -0.00005 -0.00017 -3.13950 D93 3.14109 -0.00000 0.00009 -0.00007 0.00002 3.14111 D94 -0.00054 -0.00000 0.00003 -0.00000 0.00003 -0.00051 D95 -0.00056 0.00000 0.00004 0.00001 0.00006 -0.00050 D96 3.14100 0.00000 -0.00001 0.00008 0.00007 3.14107 D97 -0.00076 0.00000 0.00001 0.00005 0.00006 -0.00069 D98 3.14152 0.00000 -0.00003 0.00002 -0.00001 3.14151 D99 3.13963 0.00000 0.00009 0.00006 0.00015 3.13978 D100 -0.00128 0.00000 0.00004 0.00004 0.00008 -0.00120 D101 -0.00001 -0.00000 0.00000 -0.00003 -0.00003 -0.00004 D102 -3.14108 -0.00001 0.00002 -0.00013 -0.00011 -3.14118 D103 3.14090 0.00000 0.00005 -0.00000 0.00005 3.14094 D104 -0.00017 -0.00000 0.00007 -0.00010 -0.00003 -0.00020 D105 0.00048 0.00000 0.00000 0.00001 0.00001 0.00049 D106 -3.14141 0.00000 -0.00000 -0.00000 -0.00001 -3.14142 D107 3.14155 0.00001 -0.00001 0.00010 0.00009 -3.14155 D108 -0.00035 0.00000 -0.00002 0.00009 0.00007 -0.00027 D109 -0.00020 -0.00000 -0.00003 0.00000 -0.00002 -0.00022 D110 3.14143 -0.00000 0.00003 -0.00006 -0.00003 3.14140 D111 -3.14149 0.00000 -0.00002 0.00001 -0.00001 -3.14150 D112 0.00014 -0.00000 0.00003 -0.00005 -0.00002 0.00012 Item Value Threshold Converged? Maximum Force 0.000281 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.009989 0.000006 NO RMS Displacement 0.001570 0.000004 NO Predicted change in Energy=-1.057590D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727564 5.277813 7.315558 2 9 0 -1.127091 7.889225 3.780236 3 9 0 3.834652 9.715591 3.949800 4 8 0 3.137219 5.677207 4.876627 5 1 0 3.372129 5.430365 3.956064 6 7 0 5.328342 7.399348 0.969614 7 7 0 4.492622 6.001038 2.518093 8 7 0 4.997603 7.110708 3.109496 9 7 0 2.016552 7.547194 8.470975 10 7 0 -0.449363 9.373314 15.436800 11 6 0 4.711086 6.224558 1.236601 12 6 0 5.486530 7.930085 2.168904 13 6 0 4.933529 7.258648 4.554199 14 6 0 3.529152 6.987209 5.057804 15 6 0 2.382236 8.044942 4.918950 16 6 0 1.043723 7.523927 4.566298 17 6 0 0.089654 8.354600 4.111775 18 6 0 0.285532 9.784981 4.205332 19 6 0 1.561898 10.219500 4.189071 20 6 0 2.592328 9.396633 4.383148 21 6 0 3.039268 7.615237 6.290638 22 6 0 2.288620 6.928405 7.361665 23 6 0 1.085289 5.483248 8.892477 24 6 0 1.331367 6.743662 9.355776 25 6 0 0.941635 7.293090 10.667514 26 6 0 0.260687 6.516692 11.611937 27 6 0 -0.099355 7.046366 12.837987 28 6 0 0.219981 8.373636 13.141748 29 6 0 0.900528 9.159268 12.207664 30 6 0 1.255414 8.618995 10.983679 31 6 0 -0.150670 8.926882 14.411415 32 1 0 4.415268 5.515820 0.476460 33 1 0 5.936818 8.884311 2.398823 34 1 0 0.835881 6.470137 4.691237 35 1 0 -0.574239 10.405898 4.451044 36 1 0 3.647157 8.419195 6.691537 37 1 0 0.572590 4.669721 9.383065 38 1 0 0.006682 5.485981 11.394166 39 1 0 -0.626588 6.436867 13.562562 40 1 0 1.147979 10.187829 12.443529 41 1 0 1.782550 9.221054 10.254675 42 1 0 5.278156 8.255540 4.809364 43 1 0 5.594089 6.521279 5.016691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.240900 0.000000 3 F 5.954999 5.289921 0.000000 4 O 2.845177 4.927417 4.201663 0.000000 5 H 3.743537 5.130291 4.310120 0.981605 0.000000 6 N 7.598520 7.057775 4.059261 4.799118 4.077075 7 N 5.584288 6.061306 4.034924 2.739465 1.910219 8 N 5.634148 6.210303 2.973884 2.939167 2.486443 9 N 2.562926 5.657076 5.333710 4.203818 5.167492 10 N 9.352364 11.770188 12.264628 11.749130 12.726270 11 C 6.837502 6.582211 4.507427 4.003303 3.133532 12 C 6.903073 6.807205 3.014685 4.233968 3.730045 13 C 4.671939 6.142293 2.758514 2.414879 2.477570 14 C 3.356368 4.911864 2.960586 1.379327 1.913701 15 C 3.718780 3.692736 2.416575 2.485550 2.956865 16 C 3.615397 2.337471 3.601770 2.808808 3.190119 17 C 4.734299 1.344232 3.987925 4.128085 4.398868 18 C 5.662819 2.402103 3.558984 5.045450 5.343397 19 C 5.850012 3.581618 2.340211 4.856624 5.125138 20 C 5.129476 4.058307 1.353844 3.791380 4.064698 21 C 2.869595 4.871934 3.244017 2.401038 3.214763 22 C 1.743950 5.041517 4.668988 2.908786 3.875079 23 C 1.715050 6.067814 7.064120 4.513878 5.440644 24 C 2.543261 6.200240 6.657580 4.945827 5.919996 25 C 3.989315 7.215927 7.704917 6.400473 7.377033 26 C 4.705892 8.071265 9.039608 7.371810 8.335081 27 C 6.079690 9.154753 10.079734 8.702486 9.672188 28 C 6.767674 9.470331 9.967878 9.170237 10.147693 29 C 6.299395 8.760468 8.781281 8.418530 9.386290 30 C 4.984128 7.622237 7.571687 7.035013 8.002201 31 C 8.197235 10.726234 11.222756 10.596358 11.573682 32 H 7.352119 6.875008 5.480811 4.584857 3.633605 33 H 7.409381 7.266176 2.741470 4.925727 4.575191 34 H 3.017250 2.587855 4.480551 2.441161 2.837985 35 H 6.308803 2.662568 4.490668 6.026323 6.369832 36 H 3.733968 5.616937 3.038571 3.327527 4.060980 37 H 2.445061 6.681752 8.100754 5.282077 6.153725 38 H 4.431683 8.064301 9.378781 7.232921 8.164232 39 H 6.775728 9.902209 11.093146 9.496778 10.454070 40 H 7.123220 9.247279 8.921023 9.031102 9.980850 41 H 4.918392 7.222059 6.648845 6.581595 7.521209 42 H 5.268260 6.497729 2.225826 3.352005 3.513214 43 H 4.667013 6.969531 3.799671 2.601593 2.692978 6 7 8 9 10 6 N 0.000000 7 N 2.247550 0.000000 8 N 2.184444 1.355039 0.000000 9 N 8.201233 6.630108 6.150012 0.000000 10 N 15.702799 14.236870 13.665697 7.611713 0.000000 11 C 1.353668 1.319055 2.091671 7.832371 15.433423 12 C 1.320985 2.197955 1.339829 7.204405 14.606670 13 C 3.609006 2.433456 1.453671 4.892151 12.323893 14 C 4.485559 2.889800 2.442848 3.775086 11.368625 15 C 4.969264 3.794125 3.314674 3.605324 10.973044 16 C 5.595499 4.290599 4.233933 4.024107 11.127325 17 C 6.183004 5.240726 5.161376 4.833990 11.383519 18 C 6.449112 5.904626 5.527767 5.118577 11.263011 19 C 5.701250 5.401549 4.757535 5.067804 11.457427 20 C 4.809067 4.315045 3.554292 4.523525 11.464540 21 C 5.796530 4.353157 3.769522 2.409242 9.945535 22 C 7.093660 5.401651 5.045074 1.299033 8.870284 23 C 9.189488 7.246434 7.169219 2.303212 7.766333 24 C 9.313079 7.569606 7.252036 1.377684 6.860388 25 C 10.644423 8.982871 8.579498 2.458617 5.385935 26 C 11.820289 10.043564 9.751038 3.743078 4.826389 27 C 13.055373 11.343685 10.983017 4.878389 3.505855 28 C 13.236519 11.693876 11.183325 5.072159 2.591262 29 C 12.206417 10.805802 10.186230 4.219851 3.506472 30 C 10.879236 9.433948 8.847693 2.835802 4.827582 31 C 14.595717 13.098544 12.551358 6.472188 1.157555 32 H 2.150484 2.099925 3.132995 8.590261 16.197428 33 H 2.148953 3.226947 2.129049 7.350334 14.526228 34 H 5.907293 4.279529 4.498019 4.103712 11.204795 35 H 7.483325 6.986571 6.610859 5.571736 11.034885 36 H 6.050361 4.896930 4.045598 2.566254 9.704198 37 H 10.042618 8.016664 8.055857 3.346159 7.734073 38 H 11.859693 9.958595 9.807385 4.102831 5.626920 39 H 13.963162 12.180992 11.889162 5.843224 3.488109 40 H 12.526044 11.279634 10.555210 4.848563 3.489213 41 H 10.104633 8.807253 8.114414 2.457265 5.644381 42 H 3.934370 3.309043 2.068551 4.954514 12.124202 43 H 4.149754 2.779725 2.083414 5.077731 12.378856 11 12 13 14 15 11 C 0.000000 12 C 2.092684 0.000000 13 C 3.482137 2.538951 0.000000 14 C 4.071879 3.614705 1.516434 0.000000 15 C 4.721973 4.148805 2.694512 1.566363 0.000000 16 C 5.121014 5.064681 3.898859 2.589787 1.478999 17 C 5.844770 5.751629 4.985978 3.820324 2.450174 18 C 6.409017 5.885411 5.301692 4.367529 2.816586 19 C 5.881668 4.972447 4.501984 3.882330 2.436059 20 C 4.944891 3.928109 3.175132 2.671727 1.469113 21 C 5.502022 4.803844 2.594340 1.467748 1.580464 22 C 6.624209 6.180191 3.871236 2.617280 2.687429 23 C 8.503433 8.400261 6.064788 4.789476 4.902374 24 C 8.809822 8.385947 6.024609 4.833439 4.741632 25 C 10.212377 9.658582 7.301303 6.185277 5.973826 26 C 11.293316 10.884760 8.496918 7.338999 7.185582 27 C 12.586018 12.075281 9.695160 8.584917 8.358624 28 C 12.904305 12.179351 9.859347 8.844373 8.508690 29 C 11.979027 11.104909 8.857368 7.921363 7.520807 30 C 10.615108 9.801898 7.531088 6.553518 6.195176 31 C 14.300872 13.514833 11.215917 10.236868 9.864093 32 H 1.080570 3.136980 4.464750 4.892740 5.501399 33 H 3.150788 1.079893 2.880107 4.057836 4.437413 34 H 5.197310 5.488365 4.175075 2.766848 2.218801 35 H 7.466653 6.933306 6.344394 5.375259 3.812322 36 H 5.975341 4.906804 2.751333 2.175681 2.209560 37 H 9.268739 9.317773 7.002733 5.728864 5.881773 38 H 11.218424 11.004901 8.614018 7.403442 7.356627 39 H 13.433731 13.015966 10.617948 9.481769 9.292521 40 H 12.409612 11.379295 9.227785 8.394217 7.920521 41 H 9.943891 8.986978 6.802583 5.920147 5.496619 42 H 4.148625 2.668590 1.085206 2.174718 2.905634 43 H 3.893176 3.179025 1.092681 2.117250 3.556276 16 17 18 19 20 16 C 0.000000 17 C 1.344194 0.000000 18 C 2.411953 1.446759 0.000000 19 C 2.770726 2.377253 1.348400 0.000000 20 C 2.436955 2.724491 2.346005 1.332877 0.000000 21 C 2.638917 3.740899 4.079137 3.658059 2.647952 22 C 3.117450 4.175077 4.704767 4.628692 3.880200 23 C 4.783505 5.664897 6.412008 6.691881 6.157906 24 C 4.861136 5.624635 6.072105 6.231327 5.775405 25 C 6.106435 6.695550 6.956996 7.135743 6.829564 26 C 7.160216 7.723962 8.095686 8.396599 8.123177 27 C 8.363942 8.825756 9.064816 9.361212 9.178955 28 C 8.656726 9.030934 9.047416 9.238961 9.131683 29 C 7.815710 8.176088 8.050283 8.115377 8.008844 30 C 6.513583 6.975096 6.945948 6.987293 6.779313 31 C 10.016046 10.318326 10.251378 10.445098 10.407250 32 H 5.668032 6.323379 7.013198 6.637003 5.800519 33 H 5.521863 6.115892 6.000977 4.911990 3.922453 34 H 1.081333 2.108040 3.395170 3.851882 3.427011 35 H 3.307090 2.182586 1.088632 2.160199 3.324210 36 H 3.477932 4.394903 4.398535 3.721792 2.719689 37 H 5.618692 6.449655 7.284038 7.665269 7.170928 38 H 7.200587 7.827456 8.380841 8.760040 8.434046 39 H 9.214358 9.669957 9.979959 10.342153 10.167757 40 H 8.316129 8.596447 8.293009 8.264890 8.226900 41 H 5.981951 6.430541 6.257286 6.151190 5.929705 42 H 4.304040 5.236124 5.256457 4.248820 2.949140 43 H 4.681237 5.871861 6.284173 5.533566 4.204712 21 22 23 24 25 21 C 0.000000 22 C 1.477264 0.000000 23 C 3.890113 2.424845 0.000000 24 C 3.615472 2.219671 1.365227 0.000000 25 C 4.864246 3.588314 2.539079 1.474591 0.000000 26 C 6.102748 4.727243 3.023812 2.507615 1.399435 27 C 7.283017 5.975486 4.406106 3.776823 2.419811 28 C 7.447231 6.306926 5.211469 4.269143 2.794673 29 C 6.478382 5.512463 4.953557 3.762186 2.419995 30 C 5.119990 4.128510 3.772927 2.484494 1.398729 31 C 8.822876 7.722889 6.621547 5.702839 4.228381 32 H 6.332898 7.343302 9.050921 9.479467 10.912488 33 H 5.015234 6.462563 8.790456 8.613463 9.790562 34 H 2.953685 3.074354 4.322797 4.698750 6.033600 35 H 4.922330 5.362895 6.834680 6.410905 7.115614 36 H 1.084711 2.125359 4.475164 3.907488 4.939267 37 H 4.931903 3.483169 1.079519 2.208556 2.944159 38 H 6.306846 4.852720 2.724307 2.737076 2.160510 39 H 8.228483 6.869583 5.064544 4.650243 3.402020 40 H 6.932047 6.144123 5.894657 4.629269 3.402399 41 H 4.457755 3.725836 4.038930 2.673772 2.143506 42 H 2.759851 4.148837 6.475921 6.207477 7.351846 43 H 3.057253 4.073178 6.035603 6.086699 7.360219 26 27 28 29 30 26 C 0.000000 27 C 1.383251 0.000000 28 C 2.406287 1.398532 0.000000 29 C 2.783432 2.421039 1.397454 0.000000 30 C 2.409121 2.783346 2.406156 1.384188 0.000000 31 C 3.716895 2.452478 1.433708 2.452660 3.717693 32 H 11.927327 13.248839 13.644672 12.776903 11.402457 33 H 11.077254 12.197933 12.180044 11.029650 9.781907 34 H 6.944718 8.220477 8.684111 7.983250 6.662464 35 H 8.191546 9.047253 8.960426 7.993384 7.015411 36 H 6.268814 7.328019 7.304303 6.206395 4.917606 37 H 2.911436 4.246933 5.288764 5.314315 4.315667 38 H 1.083655 2.128535 3.382024 3.867012 3.397588 39 H 2.144427 1.083731 2.155188 3.402838 3.867073 40 H 3.867308 3.402973 2.154063 1.083882 2.145680 41 H 3.387004 3.865790 3.390418 2.143816 1.082495 42 H 8.629807 9.738506 9.748215 8.643795 7.378124 43 H 8.481890 9.688327 9.916089 8.983239 7.670036 31 32 33 34 35 31 C 0.000000 32 H 15.055434 0.000000 33 H 13.467060 4.166212 0.000000 34 H 10.074261 5.611335 6.091220 0.000000 35 H 10.078487 8.037746 6.994334 4.187642 0.000000 36 H 8.618455 6.902663 4.887358 3.962739 5.175615 37 H 6.628034 9.737025 9.763060 5.032302 7.651391 38 H 4.579121 11.774244 11.297405 6.825349 8.529361 39 H 2.673429 14.053992 13.179429 8.991125 9.938597 40 H 2.673771 13.255700 11.203940 8.603294 8.178839 41 H 4.593731 10.783017 8.893017 6.278182 6.374986 42 H 11.050893 5.198528 2.576800 4.789094 6.245235 43 H 11.271647 4.797318 3.543249 4.769600 7.311532 36 37 38 39 40 36 H 0.000000 37 H 5.545795 0.000000 38 H 6.631103 2.243003 0.000000 39 H 8.330997 4.693509 2.450950 0.000000 40 H 6.516086 6.336168 4.950868 4.297794 0.000000 41 H 4.100694 4.789399 4.289862 4.949521 2.475564 42 H 2.495899 7.477913 8.877979 10.714105 8.892276 43 H 3.193389 6.907166 8.541847 10.570518 9.400500 41 42 43 41 H 0.000000 42 H 6.542392 0.000000 43 H 7.018055 1.774953 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202270 0.0637746 0.0616217 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3862016255 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000687 -0.000343 0.000188 Rot= 1.000000 0.000005 -0.000000 -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= 35811075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3304 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2093 1814. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892408 A.U. after 8 cycles NFock= 8 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 0.000005892 -0.000004855 0.000020709 2 9 -0.000167771 -0.000099903 -0.000037861 3 9 -0.000145927 -0.000030750 0.000053233 4 8 -0.000023870 0.000031124 -0.000114365 5 1 0.000005844 -0.000013712 0.000081999 6 7 -0.000029298 0.000011372 -0.000206803 7 7 -0.000057931 0.000055361 0.000049587 8 7 0.000138068 -0.000070912 -0.000158083 9 7 -0.000018294 0.000003959 0.000048813 10 7 0.000016826 -0.000049346 -0.000126907 11 6 0.000042596 -0.000060320 0.000079176 12 6 -0.000095616 0.000021872 0.000301523 13 6 -0.000159479 0.000024777 0.000031086 14 6 0.000205740 -0.000022826 -0.000057967 15 6 -0.000104097 0.000022250 0.000149663 16 6 -0.000046393 0.000026762 -0.000026979 17 6 0.000258836 0.000118326 0.000058147 18 6 -0.000058391 -0.000055184 -0.000010083 19 6 -0.000032630 0.000055639 -0.000002931 20 6 0.000217184 0.000010094 -0.000081758 21 6 -0.000063011 -0.000022410 -0.000059296 22 6 0.000010617 -0.000061729 -0.000022515 23 6 0.000000549 0.000066405 0.000000936 24 6 0.000015082 0.000012749 -0.000007725 25 6 0.000021011 0.000064013 0.000010900 26 6 0.000022535 0.000011263 -0.000061236 27 6 -0.000008881 0.000059405 0.000059240 28 6 -0.000026199 -0.000042370 -0.000014543 29 6 -0.000019347 0.000058177 0.000077346 30 6 -0.000012266 -0.000154167 -0.000064217 31 6 -0.000000743 0.000054249 0.000133670 32 1 0.000002489 0.000005018 -0.000015874 33 1 0.000024374 -0.000001005 -0.000011137 34 1 -0.000007899 -0.000010633 -0.000012580 35 1 0.000030310 0.000018623 -0.000002942 36 1 0.000007902 0.000027603 -0.000014881 37 1 0.000004650 -0.000028564 -0.000024684 38 1 -0.000007421 -0.000006808 -0.000002533 39 1 0.000002644 0.000002877 -0.000006751 40 1 -0.000003086 -0.000017629 -0.000005210 41 1 0.000007574 0.000017518 -0.000006725 42 1 0.000010192 -0.000006756 -0.000000568 43 1 0.000037637 -0.000019558 0.000001123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301523 RMS 0.000072845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196861 RMS 0.000032413 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= -1.07D-06 DEPred=-1.06D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 5.0454D-01 3.3049D-02 Trust test= 1.02D+00 RLast= 1.10D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00174 0.00527 0.01066 0.01100 0.01157 Eigenvalues --- 0.01446 0.01519 0.01683 0.01709 0.01767 Eigenvalues --- 0.01803 0.01849 0.01951 0.02048 0.02113 Eigenvalues --- 0.02116 0.02135 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02240 0.02306 Eigenvalues --- 0.02393 0.02400 0.02480 0.02503 0.02536 Eigenvalues --- 0.02560 0.02635 0.02902 0.02936 0.03394 Eigenvalues --- 0.04494 0.04678 0.05542 0.05768 0.06520 Eigenvalues --- 0.08514 0.09127 0.09271 0.11018 0.12927 Eigenvalues --- 0.13099 0.15783 0.15874 0.15977 0.15997 Eigenvalues --- 0.16000 0.16000 0.16006 0.16046 0.16208 Eigenvalues --- 0.16643 0.17714 0.17846 0.20327 0.20983 Eigenvalues --- 0.22022 0.22889 0.23040 0.23237 0.23354 Eigenvalues --- 0.23896 0.24145 0.24239 0.24642 0.24743 Eigenvalues --- 0.24990 0.25000 0.25296 0.25936 0.26848 Eigenvalues --- 0.29635 0.30387 0.30589 0.31294 0.32325 Eigenvalues --- 0.33231 0.33325 0.34539 0.34696 0.34992 Eigenvalues --- 0.35212 0.35254 0.35381 0.35437 0.35457 Eigenvalues --- 0.35475 0.35499 0.35695 0.35803 0.35884 Eigenvalues --- 0.35957 0.36058 0.36170 0.40354 0.42132 Eigenvalues --- 0.42727 0.42857 0.43385 0.46005 0.46420 Eigenvalues --- 0.47083 0.47797 0.48247 0.49034 0.49568 Eigenvalues --- 0.50271 0.51505 0.51875 0.52548 0.54158 Eigenvalues --- 0.55118 0.55652 0.57121 0.58659 0.60698 Eigenvalues --- 0.63224 0.64962 1.49820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.57641437D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17852 0.17144 -0.16664 -0.35926 0.07950 RFO-DIIS coefs: 0.04393 0.01937 0.06025 0.00757 -0.03469 Iteration 1 RMS(Cart)= 0.00140254 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29559 -0.00002 0.00019 -0.00017 0.00002 3.29561 R2 3.24097 -0.00001 -0.00010 0.00004 -0.00006 3.24091 R3 2.54023 0.00020 -0.00001 0.00021 0.00020 2.54043 R4 2.55840 -0.00016 0.00006 -0.00017 -0.00011 2.55828 R5 1.85497 -0.00007 -0.00030 0.00010 -0.00021 1.85476 R6 2.60655 -0.00001 0.00019 -0.00016 0.00003 2.60658 R7 2.55806 0.00005 0.00022 -0.00007 0.00015 2.55821 R8 2.49630 0.00016 0.00008 0.00015 0.00023 2.49653 R9 2.56065 -0.00005 -0.00007 0.00004 -0.00004 2.56062 R10 2.49265 -0.00001 -0.00008 0.00003 -0.00005 2.49260 R11 2.53191 -0.00014 -0.00006 -0.00013 -0.00020 2.53171 R12 2.74704 -0.00003 -0.00000 -0.00003 -0.00003 2.74701 R13 2.45482 0.00004 0.00006 -0.00002 0.00004 2.45486 R14 2.60345 -0.00004 0.00011 -0.00009 0.00002 2.60346 R15 2.18746 -0.00014 0.00066 -0.00052 0.00014 2.18760 R16 2.04198 0.00001 -0.00005 0.00006 0.00001 2.04199 R17 2.04070 0.00001 -0.00005 0.00005 0.00000 2.04070 R18 2.86564 -0.00011 0.00004 -0.00020 -0.00016 2.86548 R19 2.05074 -0.00000 -0.00003 -0.00000 -0.00003 2.05071 R20 2.06487 0.00004 -0.00017 0.00019 0.00002 2.06489 R21 2.96000 0.00005 0.00011 0.00033 0.00044 2.96044 R22 2.77364 0.00000 -0.00007 -0.00001 -0.00008 2.77356 R23 2.79490 -0.00001 -0.00024 0.00008 -0.00016 2.79474 R24 2.77622 0.00003 -0.00012 0.00021 0.00008 2.77630 R25 2.98664 -0.00003 -0.00030 -0.00006 -0.00036 2.98628 R26 2.54016 -0.00006 0.00002 -0.00006 -0.00004 2.54012 R27 2.04342 0.00001 -0.00002 0.00004 0.00002 2.04345 R28 2.73398 -0.00002 0.00008 -0.00014 -0.00007 2.73391 R29 2.54811 0.00001 0.00011 -0.00004 0.00006 2.54817 R30 2.05722 -0.00001 -0.00004 0.00001 -0.00003 2.05718 R31 2.51877 0.00006 -0.00008 0.00009 0.00001 2.51878 R32 2.79162 0.00000 0.00008 -0.00005 0.00003 2.79165 R33 2.04981 0.00002 -0.00006 0.00008 0.00003 2.04983 R34 2.57991 -0.00001 0.00000 -0.00003 -0.00003 2.57988 R35 2.04000 0.00001 -0.00008 0.00008 -0.00000 2.03999 R36 2.78657 -0.00000 0.00005 -0.00005 -0.00001 2.78656 R37 2.64455 -0.00002 0.00010 -0.00010 -0.00001 2.64454 R38 2.64321 -0.00009 0.00011 -0.00021 -0.00010 2.64312 R39 2.61397 0.00006 0.00001 0.00008 0.00009 2.61405 R40 2.04781 0.00001 -0.00013 0.00011 -0.00002 2.04779 R41 2.64284 -0.00004 0.00004 -0.00009 -0.00005 2.64280 R42 2.04796 -0.00001 -0.00007 0.00003 -0.00004 2.04792 R43 2.64081 -0.00001 0.00006 -0.00005 0.00001 2.64081 R44 2.70931 0.00000 -0.00012 0.00008 -0.00003 2.70928 R45 2.61574 0.00008 -0.00005 0.00014 0.00009 2.61583 R46 2.04824 -0.00002 -0.00006 0.00001 -0.00005 2.04819 R47 2.04562 0.00002 -0.00006 0.00008 0.00002 2.04564 A1 1.55360 -0.00001 0.00000 -0.00001 -0.00000 1.55359 A2 1.86922 0.00004 0.00021 -0.00006 0.00014 1.86936 A3 1.79694 -0.00007 -0.00021 0.00017 -0.00004 1.79691 A4 1.79623 -0.00001 -0.00012 0.00017 0.00005 1.79628 A5 1.90754 0.00008 0.00013 -0.00003 0.00010 1.90763 A6 2.09517 -0.00002 -0.00034 0.00023 -0.00011 2.09506 A7 2.28041 -0.00005 0.00021 -0.00021 -0.00000 2.28041 A8 1.95495 0.00000 -0.00008 0.00007 -0.00001 1.95494 A9 1.99786 0.00002 0.00016 -0.00023 -0.00006 1.99779 A10 2.15953 -0.00002 -0.00000 -0.00001 -0.00002 2.15951 A11 2.12580 0.00001 -0.00016 0.00024 0.00008 2.12588 A12 1.92617 -0.00001 0.00004 -0.00008 -0.00004 1.92613 A13 2.21211 -0.00001 0.00022 -0.00014 0.00008 2.21218 A14 2.14490 0.00002 -0.00025 0.00022 -0.00003 2.14487 A15 1.93120 -0.00005 -0.00015 0.00011 -0.00004 1.93116 A16 1.88933 0.00002 0.00024 -0.00014 0.00011 1.88943 A17 1.90216 -0.00000 0.00001 -0.00014 -0.00013 1.90203 A18 1.96108 0.00001 0.00026 -0.00018 0.00008 1.96115 A19 1.87392 0.00004 -0.00031 0.00036 0.00005 1.87397 A20 1.90541 -0.00001 -0.00007 -0.00001 -0.00008 1.90533 A21 1.97092 -0.00000 -0.00007 0.00006 -0.00001 1.97091 A22 2.00605 -0.00000 -0.00018 -0.00001 -0.00019 2.00586 A23 2.00630 0.00001 0.00016 -0.00016 -0.00000 2.00630 A24 2.12680 0.00001 -0.00009 0.00028 0.00019 2.12699 A25 2.10768 0.00000 0.00034 -0.00017 0.00017 2.10785 A26 2.03300 0.00002 -0.00002 -0.00020 -0.00021 2.03278 A27 2.15188 -0.00002 -0.00062 0.00024 -0.00038 2.15150 A28 1.94613 -0.00001 0.00004 -0.00001 0.00003 1.94615 A29 2.07990 0.00002 0.00032 0.00007 0.00039 2.08029 A30 2.10277 -0.00000 0.00026 -0.00006 0.00019 2.10296 A31 2.10050 0.00000 0.00023 -0.00011 0.00012 2.10063 A32 2.08255 0.00001 -0.00013 0.00013 0.00000 2.08255 A33 2.10003 -0.00001 -0.00010 -0.00001 -0.00012 2.09992 A34 2.10820 -0.00007 -0.00003 -0.00015 -0.00017 2.10803 A35 2.07234 0.00003 0.00023 -0.00003 0.00020 2.07254 A36 2.08635 0.00004 -0.00025 0.00020 -0.00005 2.08630 A37 2.03306 -0.00001 -0.00014 0.00010 -0.00004 2.03302 A38 2.06187 0.00004 0.00006 0.00011 0.00017 2.06204 A39 2.17305 -0.00003 0.00007 -0.00019 -0.00012 2.17293 A40 2.13068 -0.00002 0.00005 -0.00006 -0.00001 2.13067 A41 2.05413 0.00001 -0.00033 0.00025 -0.00009 2.05404 A42 2.11455 -0.00001 0.00020 -0.00018 0.00002 2.11457 A43 2.10664 -0.00001 0.00013 -0.00003 0.00010 2.10674 A44 2.18907 0.00001 0.00009 -0.00004 0.00005 2.18912 A45 2.02698 -0.00002 -0.00025 0.00004 -0.00021 2.02677 A46 2.14647 0.00000 0.00002 0.00011 0.00014 2.14661 A47 1.93075 -0.00002 -0.00006 -0.00015 -0.00021 1.93054 A48 1.94057 0.00001 0.00007 -0.00004 0.00003 1.94061 A49 1.98892 0.00000 -0.00001 -0.00000 -0.00001 1.98890 A50 2.19488 0.00003 -0.00007 0.00008 0.00001 2.19489 A51 2.09911 -0.00003 0.00007 -0.00007 0.00001 2.09911 A52 1.93383 0.00002 0.00003 0.00001 0.00004 1.93387 A53 2.10069 -0.00005 -0.00004 -0.00013 -0.00016 2.10052 A54 2.24866 0.00003 0.00001 0.00011 0.00012 2.24878 A55 1.99343 -0.00001 0.00005 -0.00007 -0.00002 1.99342 A56 2.07766 -0.00000 0.00003 -0.00002 0.00001 2.07767 A57 2.21209 0.00002 -0.00008 0.00009 0.00001 2.21209 A58 2.12025 0.00001 -0.00008 0.00009 0.00001 2.12026 A59 2.08861 -0.00000 0.00003 -0.00002 0.00001 2.08862 A60 2.07433 -0.00001 0.00005 -0.00007 -0.00002 2.07431 A61 2.10875 0.00001 -0.00003 0.00004 0.00001 2.10875 A62 2.10148 -0.00000 0.00012 -0.00009 0.00003 2.10151 A63 2.07296 -0.00001 -0.00008 0.00004 -0.00004 2.07292 A64 2.09035 0.00000 -0.00013 0.00010 -0.00003 2.09032 A65 2.09888 -0.00000 -0.00008 0.00004 -0.00004 2.09884 A66 2.09395 0.00000 0.00021 -0.00014 0.00007 2.09402 A67 2.09389 -0.00001 0.00025 -0.00020 0.00005 2.09394 A68 2.09386 0.00002 -0.00013 0.00012 -0.00000 2.09386 A69 2.09543 -0.00000 -0.00012 0.00007 -0.00005 2.09539 A70 2.09034 -0.00001 -0.00019 0.00011 -0.00008 2.09026 A71 2.09349 0.00001 0.00021 -0.00013 0.00008 2.09357 A72 2.09935 0.00000 -0.00002 0.00002 0.00000 2.09935 A73 2.10872 0.00002 0.00005 0.00002 0.00007 2.10879 A74 2.07629 -0.00000 0.00009 -0.00005 0.00004 2.07633 A75 2.09817 -0.00002 -0.00014 0.00004 -0.00011 2.09807 A76 3.14154 -0.00001 0.00056 -0.00032 0.00025 3.14179 A77 3.14232 -0.00003 -0.00012 -0.00028 -0.00040 3.14192 D1 0.00916 0.00001 0.00053 -0.00033 0.00020 0.00936 D2 3.12490 0.00001 0.00036 -0.00004 0.00032 3.12522 D3 -0.00793 -0.00001 -0.00049 0.00030 -0.00020 -0.00813 D4 3.13831 -0.00000 -0.00015 0.00024 0.00009 3.13840 D5 -0.81685 0.00002 0.00143 -0.00017 0.00126 -0.81559 D6 1.73063 0.00003 0.00088 0.00042 0.00131 1.73194 D7 2.95260 0.00001 0.00072 0.00026 0.00098 2.95358 D8 -0.00852 0.00003 0.00011 0.00043 0.00054 -0.00797 D9 3.13401 -0.00000 -0.00013 0.00001 -0.00012 3.13390 D10 0.00748 -0.00001 0.00005 -0.00011 -0.00006 0.00741 D11 -3.13107 -0.00002 -0.00049 0.00011 -0.00037 -3.13144 D12 -0.00088 0.00003 0.00023 0.00046 0.00069 -0.00019 D13 3.12915 0.00000 0.00019 -0.00040 -0.00020 3.12895 D14 0.00594 -0.00004 -0.00021 -0.00056 -0.00077 0.00516 D15 -3.13657 -0.00000 0.00002 -0.00015 -0.00013 -3.13670 D16 -0.00441 -0.00001 -0.00018 -0.00022 -0.00040 -0.00481 D17 3.13428 -0.00001 0.00033 -0.00044 -0.00011 3.13417 D18 -3.13281 0.00002 -0.00014 0.00075 0.00062 -3.13219 D19 0.00588 0.00002 0.00037 0.00054 0.00091 0.00679 D20 -0.86837 -0.00000 -0.00166 0.00012 -0.00154 -0.86991 D21 -3.02438 0.00001 -0.00205 0.00037 -0.00168 -3.02606 D22 1.18833 0.00002 -0.00211 0.00053 -0.00158 1.18675 D23 2.25884 -0.00003 -0.00170 -0.00095 -0.00265 2.25619 D24 0.10283 -0.00002 -0.00210 -0.00070 -0.00279 0.10004 D25 -1.96764 -0.00002 -0.00216 -0.00053 -0.00269 -1.97033 D26 -0.00769 -0.00001 -0.00041 0.00026 -0.00015 -0.00784 D27 -3.12500 -0.00001 -0.00024 -0.00001 -0.00025 -3.12525 D28 0.00136 -0.00000 0.00001 -0.00002 -0.00001 0.00135 D29 -3.14010 0.00000 0.00012 -0.00010 0.00002 -3.14008 D30 1.15001 -0.00001 -0.00044 0.00035 -0.00008 1.14993 D31 -1.35108 -0.00001 0.00019 -0.00017 0.00001 -1.35106 D32 -2.66004 0.00001 0.00023 -0.00009 0.00014 -2.65990 D33 -3.01913 -0.00001 -0.00005 0.00013 0.00008 -3.01905 D34 0.76297 -0.00002 0.00057 -0.00040 0.00018 0.76314 D35 -0.54600 0.00001 0.00062 -0.00031 0.00031 -0.54569 D36 -0.92388 0.00000 -0.00018 0.00024 0.00006 -0.92382 D37 2.85821 -0.00000 0.00044 -0.00029 0.00016 2.85837 D38 1.54925 0.00002 0.00049 -0.00020 0.00029 1.54953 D39 -0.03708 -0.00001 -0.00020 -0.00040 -0.00060 -0.03768 D40 -2.56431 0.00001 0.00087 -0.00044 0.00042 -2.56388 D41 2.45224 -0.00001 -0.00080 0.00016 -0.00063 2.45161 D42 -0.07498 0.00001 0.00027 0.00012 0.00039 -0.07459 D43 0.09832 0.00003 0.00039 0.00021 0.00061 0.09892 D44 2.67208 0.00002 0.00023 0.00012 0.00035 2.67243 D45 -2.36224 0.00001 -0.00021 0.00059 0.00038 -2.36186 D46 0.21152 0.00000 -0.00037 0.00049 0.00012 0.21164 D47 -2.85853 0.00001 0.00162 -0.00008 0.00154 -2.85698 D48 0.29825 0.00001 0.00136 -0.00024 0.00111 0.29937 D49 -0.26131 -0.00001 0.00045 0.00006 0.00051 -0.26080 D50 2.89547 -0.00002 0.00019 -0.00011 0.00008 2.89555 D51 2.31475 0.00000 0.00153 0.00003 0.00156 2.31631 D52 -0.81165 -0.00000 0.00126 -0.00013 0.00113 -0.81052 D53 0.03986 -0.00000 -0.00189 -0.00014 -0.00203 0.03783 D54 3.04850 -0.00001 -0.00195 0.00017 -0.00178 3.04673 D55 -2.51389 0.00001 -0.00087 -0.00012 -0.00099 -2.51488 D56 0.49475 0.00000 -0.00093 0.00019 -0.00074 0.49401 D57 1.20164 -0.00002 -0.00199 -0.00015 -0.00213 1.19950 D58 -2.07291 -0.00002 -0.00205 0.00017 -0.00188 -2.07478 D59 -0.21151 -0.00001 -0.00036 -0.00030 -0.00067 -0.21218 D60 -2.56418 -0.00000 -0.00044 -0.00017 -0.00061 -2.56478 D61 2.31318 -0.00000 0.00074 -0.00031 0.00044 2.31362 D62 -0.03948 0.00001 0.00067 -0.00017 0.00050 -0.03898 D63 3.13382 -0.00000 -0.00016 -0.00011 -0.00028 3.13354 D64 -0.20317 0.00000 -0.00039 0.00004 -0.00035 -0.20352 D65 -0.02312 0.00000 0.00011 0.00005 0.00016 -0.02296 D66 2.92308 0.00001 -0.00012 0.00021 0.00009 2.92317 D67 -2.84688 -0.00000 0.00045 -0.00023 0.00022 -2.84666 D68 0.47260 -0.00000 0.00056 -0.00034 0.00022 0.47282 D69 0.48609 0.00000 0.00070 -0.00037 0.00033 0.48642 D70 -2.47762 0.00001 0.00080 -0.00047 0.00033 -2.47729 D71 -0.25874 0.00001 -0.00125 0.00069 -0.00056 -0.25930 D72 2.69235 0.00001 -0.00137 0.00084 -0.00053 2.69182 D73 2.76250 -0.00000 0.00128 -0.00023 0.00106 2.76355 D74 -0.24151 -0.00000 0.00138 -0.00059 0.00080 -0.24071 D75 -0.09141 -0.00002 0.00009 -0.00023 -0.00014 -0.09155 D76 3.02284 -0.00002 -0.00010 0.00008 -0.00002 3.02282 D77 1.24560 0.00002 0.00031 0.00002 0.00033 1.24593 D78 -1.92334 0.00002 0.00013 0.00032 0.00045 -1.92289 D79 -2.68871 -0.00000 0.00034 -0.00016 0.00017 -2.68854 D80 0.42553 -0.00000 0.00015 0.00014 0.00029 0.42582 D81 0.00555 0.00001 0.00039 -0.00023 0.00016 0.00571 D82 -3.13618 0.00001 0.00027 -0.00014 0.00013 -3.13606 D83 -3.14119 -0.00000 -0.00000 -0.00016 -0.00016 -3.14135 D84 0.00026 -0.00001 -0.00012 -0.00007 -0.00019 0.00006 D85 -3.12621 -0.00001 -0.00114 -0.00037 -0.00152 -3.12773 D86 0.01537 -0.00001 -0.00116 -0.00031 -0.00147 0.01390 D87 0.01554 -0.00001 -0.00102 -0.00046 -0.00148 0.01406 D88 -3.12607 -0.00001 -0.00103 -0.00040 -0.00143 -3.12750 D89 -3.14065 0.00000 -0.00004 0.00002 -0.00003 -3.14068 D90 0.00208 -0.00000 -0.00012 0.00000 -0.00012 0.00196 D91 0.00096 -0.00000 -0.00003 -0.00005 -0.00008 0.00088 D92 -3.13950 -0.00000 -0.00011 -0.00006 -0.00017 -3.13967 D93 3.14111 -0.00000 0.00003 -0.00003 0.00000 3.14111 D94 -0.00051 0.00000 0.00001 0.00001 0.00002 -0.00049 D95 -0.00050 0.00000 0.00002 0.00003 0.00005 -0.00045 D96 3.14107 0.00000 -0.00000 0.00007 0.00007 3.14114 D97 -0.00069 0.00000 0.00002 0.00003 0.00005 -0.00065 D98 3.14151 0.00000 -0.00002 0.00003 0.00000 3.14152 D99 3.13978 0.00000 0.00010 0.00004 0.00014 3.13992 D100 -0.00120 0.00000 0.00006 0.00004 0.00010 -0.00110 D101 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D102 -3.14118 0.00000 -0.00003 0.00000 -0.00002 -3.14121 D103 3.14094 0.00000 0.00004 0.00001 0.00005 3.14100 D104 -0.00020 0.00000 0.00001 0.00000 0.00002 -0.00019 D105 0.00049 -0.00000 -0.00001 -0.00003 -0.00004 0.00045 D106 -3.14142 -0.00000 0.00001 -0.00003 -0.00002 -3.14143 D107 -3.14155 -0.00000 0.00002 -0.00002 -0.00000 -3.14155 D108 -0.00027 -0.00000 0.00004 -0.00002 0.00002 -0.00025 D109 -0.00022 0.00000 -0.00000 0.00001 0.00001 -0.00021 D110 3.14140 -0.00000 0.00002 -0.00004 -0.00001 3.14139 D111 -3.14150 -0.00000 -0.00002 0.00001 -0.00002 -3.14151 D112 0.00012 -0.00000 0.00000 -0.00004 -0.00004 0.00009 Item Value Threshold Converged? Maximum Force 0.000197 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.008080 0.000006 NO RMS Displacement 0.001403 0.000004 NO Predicted change in Energy=-6.026711D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728202 5.277574 7.316096 2 9 0 -1.126226 7.888170 3.777797 3 9 0 3.835312 9.715854 3.951863 4 8 0 3.137071 5.677381 4.876597 5 1 0 3.372826 5.430234 3.956448 6 7 0 5.325760 7.400513 0.969542 7 7 0 4.493736 6.000474 2.518444 8 7 0 4.997363 7.110853 3.109626 9 7 0 2.016817 7.547117 8.471319 10 7 0 -0.449492 9.373688 15.436901 11 6 0 4.711190 6.224301 1.236862 12 6 0 5.483820 7.931396 2.168919 13 6 0 4.933498 7.258620 4.554341 14 6 0 3.529215 6.987306 5.058015 15 6 0 2.382059 8.045166 4.919506 16 6 0 1.043885 7.523972 4.566190 17 6 0 0.090152 8.354192 4.110195 18 6 0 0.285744 9.784618 4.203113 19 6 0 1.562107 10.219277 4.187501 20 6 0 2.592453 9.396723 4.383364 21 6 0 3.039262 7.615237 6.290821 22 6 0 2.288938 6.928290 7.362020 23 6 0 1.085716 5.483126 8.892879 24 6 0 1.331688 6.743556 9.356151 25 6 0 0.941876 7.292995 10.667856 26 6 0 0.259406 6.517122 11.611603 27 6 0 -0.100676 7.046812 12.837688 28 6 0 0.220135 8.373559 13.142064 29 6 0 0.902153 9.158724 12.208652 30 6 0 1.257058 8.618360 10.984661 31 6 0 -0.150545 8.926837 14.411689 32 1 0 4.416154 5.515119 0.476822 33 1 0 5.932543 8.886376 2.398764 34 1 0 0.836001 6.470214 4.691434 35 1 0 -0.574174 10.405677 4.447874 36 1 0 3.647210 8.419241 6.691573 37 1 0 0.573218 4.669449 9.383425 38 1 0 0.004123 5.486847 11.393309 39 1 0 -0.629083 6.437688 13.561695 40 1 0 1.150745 10.186877 12.444960 41 1 0 1.785320 9.220086 10.256183 42 1 0 5.278404 8.255346 4.809704 43 1 0 5.594037 6.521028 5.016534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.242378 0.000000 3 F 5.954519 5.290329 0.000000 4 O 2.845332 4.926525 4.201420 0.000000 5 H 3.743704 5.129798 4.310505 0.981496 0.000000 6 N 7.597897 7.053525 4.059122 4.798397 4.076464 7 N 5.584642 6.060803 4.036367 2.739674 1.910359 8 N 5.634067 6.208785 2.974181 2.938998 2.486103 9 N 2.562941 5.658991 5.332525 4.203916 5.167592 10 N 9.352431 11.772826 12.263063 11.749304 12.726418 11 C 6.837513 6.580291 4.508806 4.003079 3.133355 12 C 6.902236 6.803165 3.013430 4.233123 3.729258 13 C 4.671805 6.141629 2.758077 2.414812 2.477130 14 C 3.356450 4.911583 2.960109 1.379344 1.913734 15 C 3.718970 3.692723 2.416501 2.485616 2.957527 16 C 3.616155 2.337430 3.601917 2.808502 3.190531 17 C 4.735672 1.344336 3.988159 4.127518 4.398763 18 C 5.664344 2.402305 3.559113 5.045101 5.343367 19 C 5.851164 3.581766 2.340175 4.856355 5.125136 20 C 5.129838 4.058450 1.353786 3.791226 4.065006 21 C 2.869622 4.872481 3.242995 2.401016 3.214778 22 C 1.743960 5.042952 4.668078 2.908854 3.875165 23 C 1.715017 6.069677 7.063278 4.514013 5.440773 24 C 2.543256 6.202380 6.656502 4.945963 5.920122 25 C 3.989301 7.218323 7.703686 6.400607 7.377153 26 C 4.705872 8.072687 9.038286 7.372004 8.335233 27 C 6.079719 9.156487 10.078377 8.702719 9.672381 28 C 6.767665 9.473003 9.966497 9.170378 10.147815 29 C 6.299428 8.764014 8.779999 8.418649 9.386412 30 C 4.984094 7.625753 7.570478 7.035073 8.002274 31 C 8.197210 10.728953 11.221300 10.596479 11.573782 32 H 7.352358 6.873557 5.482651 4.584801 3.633667 33 H 7.408109 7.261154 2.738344 4.924628 4.574216 34 H 3.017825 2.587598 4.480737 2.440860 2.838528 35 H 6.310711 2.663007 4.490595 6.026104 6.369877 36 H 3.733992 5.617634 3.036873 3.327488 4.060832 37 H 2.444925 6.683662 8.099959 5.282119 6.153753 38 H 4.431694 8.064742 9.377507 7.233202 8.164451 39 H 6.775705 9.903318 11.091712 9.496995 10.454234 40 H 7.123199 9.251398 8.919723 9.031122 9.980888 41 H 4.918412 7.226381 6.647759 6.581636 7.521290 42 H 5.268117 6.497610 2.225195 3.351966 3.512909 43 H 4.666780 6.968893 3.799151 2.601538 2.692098 6 7 8 9 10 6 N 0.000000 7 N 2.247547 0.000000 8 N 2.184424 1.355020 0.000000 9 N 8.200442 6.630532 6.149937 0.000000 10 N 15.701956 14.237296 13.665663 7.611726 0.000000 11 C 1.353747 1.319029 2.091678 7.832423 15.433482 12 C 1.321108 2.197929 1.339724 7.203334 14.605606 13 C 3.608987 2.433352 1.453655 4.892134 12.323969 14 C 4.484855 2.890252 2.442732 3.775100 11.368650 15 C 4.968216 3.795398 3.314879 3.605111 10.972613 16 C 5.593351 4.291361 4.233466 4.024570 11.127622 17 C 6.179384 5.240726 5.160208 4.835577 11.385291 18 C 6.445284 5.904663 5.526670 5.120606 11.265320 19 C 5.697874 5.401712 4.756584 5.069349 11.459082 20 C 4.807287 4.315937 3.554040 4.523690 11.464494 21 C 5.795705 4.353594 3.769425 2.409274 9.945568 22 C 7.092888 5.402056 5.044972 1.299054 8.870325 23 C 9.188776 7.246769 7.169134 2.303198 7.766438 24 C 9.312326 7.570004 7.251976 1.377694 6.860445 25 C 10.643650 8.983275 8.579451 2.458628 5.385998 26 C 11.819551 10.044004 9.751121 3.743097 4.826531 27 C 13.054662 11.344172 10.983136 4.878449 3.505985 28 C 13.235729 11.694294 11.183297 5.072173 2.591319 29 C 12.205622 10.806209 10.186108 4.219883 3.506386 30 C 10.878423 9.434311 8.847521 2.835786 4.827554 31 C 14.594893 13.098940 12.551310 6.472178 1.157628 32 H 2.150550 2.099954 3.133022 8.590565 16.197747 33 H 2.149105 3.226906 2.128936 7.348635 14.524491 34 H 5.905580 4.280370 4.497718 4.103849 11.204807 35 H 7.479239 6.986574 6.609750 5.574289 11.038082 36 H 6.049543 4.897147 4.045384 2.566375 9.704365 37 H 10.041852 8.016861 8.055685 3.346175 7.734362 38 H 11.859041 9.959100 9.807612 4.102887 5.627071 39 H 13.962432 12.181454 11.889314 5.843249 3.488373 40 H 12.525166 11.279950 10.554944 4.848529 3.489090 41 H 10.103824 8.807612 8.114145 2.457266 5.644273 42 H 3.934441 3.309082 2.068601 4.954489 12.124223 43 H 4.150134 2.778865 2.083317 5.077883 12.379255 11 12 13 14 15 11 C 0.000000 12 C 2.092812 0.000000 13 C 3.482083 2.538841 0.000000 14 C 4.071910 3.613677 1.516348 0.000000 15 C 4.722528 4.147239 2.694781 1.566596 0.000000 16 C 5.120810 5.062206 3.898673 2.589744 1.478913 17 C 5.843498 5.747953 4.985534 3.820196 2.450167 18 C 6.407735 5.881528 5.301476 4.367599 2.816638 19 C 5.880717 4.968793 4.501815 3.882390 2.436168 20 C 4.945077 3.925679 3.175092 2.671698 1.469157 21 C 5.502050 4.802697 2.594354 1.467707 1.580272 22 C 6.624233 6.179141 3.871160 2.617291 2.687370 23 C 8.503411 8.399344 6.064711 4.789512 4.902269 24 C 8.809853 8.384955 6.024592 4.833479 4.741444 25 C 10.212418 9.657574 7.301322 6.185312 5.973560 26 C 11.293334 10.883885 8.497171 7.339091 7.185036 27 C 12.586093 12.074424 9.695443 8.585043 8.358127 28 C 12.904368 12.178333 9.859405 8.844408 8.508362 29 C 11.979140 11.103794 8.857236 7.921372 7.520757 30 C 10.615184 9.800751 7.530877 6.553485 6.195182 31 C 14.300918 13.513785 11.215960 10.236877 9.863720 32 H 1.080576 3.137116 4.464706 4.892987 5.502374 33 H 3.150931 1.079893 2.879963 4.056361 4.434829 34 H 5.197272 5.486379 4.174909 2.766798 2.218735 35 H 7.465225 6.929285 6.344269 5.375438 3.812317 36 H 5.975256 4.905662 2.751243 2.175517 2.209245 37 H 9.268596 9.316835 7.002565 5.728835 5.881662 38 H 11.218455 11.004193 8.614489 7.403621 7.355930 39 H 13.433747 13.015149 10.618318 9.481883 9.291846 40 H 12.409683 11.378038 9.227447 8.394125 7.920575 41 H 9.944023 8.985736 6.802160 5.920087 5.496968 42 H 4.148744 2.668499 1.085187 2.174683 2.906037 43 H 3.892735 3.179653 1.092692 2.117220 3.556573 16 17 18 19 20 16 C 0.000000 17 C 1.344173 0.000000 18 C 2.411871 1.446724 0.000000 19 C 2.770673 2.377219 1.348434 0.000000 20 C 2.436942 2.724519 2.346030 1.332880 0.000000 21 C 2.638980 3.741448 4.080025 3.658821 2.647966 22 C 3.117958 4.176389 4.706389 4.629952 3.880422 23 C 4.784040 5.666413 6.413790 6.693180 6.158102 24 C 4.861647 5.626332 6.074196 6.232871 5.775589 25 C 6.106889 6.697350 6.959282 7.137424 6.829708 26 C 7.160098 7.724934 8.097096 8.397636 8.122971 27 C 8.363933 8.826935 9.066465 9.362431 9.178813 28 C 8.657135 9.032825 9.049876 9.240767 9.131789 29 C 7.816632 8.178730 8.053594 8.117831 8.009300 30 C 6.514591 6.977803 6.949317 6.989805 6.779841 31 C 10.016414 10.320205 10.253837 10.446895 10.407311 32 H 5.668388 6.322660 7.012428 6.636552 5.801191 33 H 5.518411 6.111117 5.995736 4.906823 3.918583 34 H 1.081345 2.107961 3.395072 3.851837 3.427023 35 H 3.307013 2.182647 1.088614 2.160147 3.324105 36 H 3.477940 4.395498 4.399562 3.722655 2.719524 37 H 5.619216 6.451173 7.285824 7.666559 7.171125 38 H 7.200038 7.827696 8.381472 8.760530 8.433618 39 H 9.214009 9.670633 9.981078 10.342981 10.167396 40 H 8.317301 8.599529 8.296872 8.267763 8.227526 41 H 5.983523 6.434014 6.261556 6.154438 5.930654 42 H 4.304110 5.236129 5.256736 4.249121 2.949380 43 H 4.681089 5.871515 6.284158 5.533606 4.204763 21 22 23 24 25 21 C 0.000000 22 C 1.477277 0.000000 23 C 3.890108 2.424824 0.000000 24 C 3.615506 2.219688 1.365214 0.000000 25 C 4.864288 3.588333 2.539067 1.474587 0.000000 26 C 6.102801 4.727263 3.023806 2.507614 1.399430 27 C 7.283116 5.975554 4.406150 3.776868 2.419854 28 C 7.447285 6.306953 5.211469 4.269145 2.794680 29 C 6.478450 5.512518 4.953592 3.762220 2.420036 30 C 5.120023 4.128515 3.772877 2.484452 1.398677 31 C 8.822905 7.722895 6.621538 5.702823 4.228370 32 H 6.333160 7.343572 9.051124 9.479740 10.912773 33 H 5.013480 6.460949 8.789048 8.611897 9.788948 34 H 2.953553 3.074556 4.323059 4.698937 6.033722 35 H 4.923406 5.364875 6.837018 6.413628 7.118664 36 H 1.084724 2.125403 4.475240 3.907626 4.939443 37 H 4.931859 3.483122 1.079518 2.208606 2.944259 38 H 6.306940 4.852776 2.724337 2.737108 2.160517 39 H 8.228547 6.869608 5.064541 4.650245 3.402024 40 H 6.932045 6.144115 5.894640 4.629248 3.402393 41 H 4.457803 3.725874 4.038925 2.673769 2.143491 42 H 2.759928 4.148771 6.475812 6.207435 7.351839 43 H 3.057446 4.073186 6.035582 6.086823 7.360433 26 27 28 29 30 26 C 0.000000 27 C 1.383298 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783460 2.421058 1.397458 0.000000 30 C 2.409060 2.783328 2.406144 1.384235 0.000000 31 C 3.716890 2.452440 1.433691 2.452614 3.717665 32 H 11.927528 13.249107 13.644985 12.777320 11.402836 33 H 11.075841 12.196510 12.178386 11.027824 9.780062 34 H 6.944308 8.220175 8.684190 7.983798 6.663072 35 H 8.193579 9.049594 8.963781 7.997757 7.019793 36 H 6.269129 7.328366 7.304503 6.206476 4.917629 37 H 2.911554 4.247107 5.288900 5.314479 4.315725 38 H 1.083646 2.128545 3.381998 3.867030 3.397531 39 H 2.144430 1.083712 2.155193 3.402858 3.867036 40 H 3.867308 3.402984 2.154092 1.083854 2.145699 41 H 3.386975 3.865782 3.390387 2.143802 1.082504 42 H 8.630040 9.738767 9.748245 8.643616 7.377878 43 H 8.482526 9.688997 9.916397 8.983194 7.669858 31 32 33 34 35 31 C 0.000000 32 H 15.055732 0.000000 33 H 13.465361 4.166374 0.000000 34 H 10.074306 5.611832 6.088425 0.000000 35 H 10.081867 8.036802 6.988883 4.187575 0.000000 36 H 8.618631 6.902777 4.885608 3.962595 5.176890 37 H 6.628169 9.737089 9.761676 5.032553 7.653789 38 H 4.579091 11.774401 11.296230 6.824527 8.530439 39 H 2.673453 14.054162 13.178089 8.990499 9.940306 40 H 2.673777 13.256113 11.201917 8.604058 8.183923 41 H 4.593670 10.783504 8.890998 6.279286 6.380383 42 H 11.050905 5.198671 2.576573 4.789116 6.245599 43 H 11.271960 4.796691 3.544316 4.769400 7.311682 36 37 38 39 40 36 H 0.000000 37 H 5.545849 0.000000 38 H 6.631542 2.243132 0.000000 39 H 8.331376 4.693627 2.450907 0.000000 40 H 6.516006 6.336288 4.950858 4.297826 0.000000 41 H 4.100541 4.789488 4.289848 4.949494 2.475503 42 H 2.495813 7.477724 8.878428 10.714459 8.891879 43 H 3.193603 6.907004 8.542829 10.571374 9.400149 41 42 43 41 H 0.000000 42 H 6.541903 0.000000 43 H 7.017490 1.774897 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202220 0.0637724 0.0616215 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3804367815 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.001102 -0.000568 0.000358 Rot= 1.000000 0.000010 0.000001 -0.000033 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1954. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1954. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2331 1819. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892471 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000798 0.000016988 -0.000008423 2 9 -0.000106251 -0.000053302 -0.000017952 3 9 -0.000099302 -0.000008220 0.000027689 4 8 -0.000019729 0.000065151 -0.000017082 5 1 0.000017825 -0.000035766 -0.000003473 6 7 0.000014254 -0.000014829 -0.000110380 7 7 0.000005987 -0.000030706 0.000079995 8 7 0.000059450 -0.000070627 -0.000097233 9 7 -0.000021106 -0.000009867 0.000028482 10 7 0.000072874 -0.000131873 -0.000278281 11 6 -0.000007822 0.000085965 0.000053272 12 6 -0.000054588 -0.000005765 0.000132845 13 6 -0.000119787 0.000018827 0.000021680 14 6 0.000127703 -0.000064350 -0.000044505 15 6 -0.000060435 0.000048799 0.000083998 16 6 -0.000035402 -0.000026294 -0.000022273 17 6 0.000173782 0.000106938 0.000046498 18 6 -0.000041840 -0.000071935 -0.000034504 19 6 -0.000036422 0.000065996 0.000025116 20 6 0.000154057 -0.000014199 -0.000045072 21 6 -0.000042466 -0.000007304 -0.000022782 22 6 0.000004079 -0.000054518 0.000000065 23 6 0.000009760 0.000035754 0.000011585 24 6 0.000012226 0.000024862 -0.000016278 25 6 0.000008051 0.000035714 0.000008755 26 6 0.000008838 0.000023246 -0.000018766 27 6 0.000012085 0.000032206 -0.000004172 28 6 -0.000014495 -0.000028000 0.000000695 29 6 -0.000016496 -0.000000134 0.000034147 30 6 -0.000003847 -0.000078937 -0.000031373 31 6 -0.000068785 0.000153361 0.000290885 32 1 0.000005965 0.000006102 -0.000009516 33 1 0.000016266 -0.000000587 -0.000026077 34 1 -0.000005930 -0.000003589 -0.000005905 35 1 0.000014664 0.000018061 -0.000005981 36 1 0.000005160 0.000018874 -0.000003464 37 1 0.000002675 -0.000021650 -0.000011965 38 1 -0.000007030 -0.000013031 -0.000006879 39 1 -0.000003407 0.000000262 0.000004539 40 1 -0.000001143 -0.000001815 0.000002259 41 1 0.000005074 0.000009302 -0.000007217 42 1 0.000008002 -0.000002320 -0.000004388 43 1 0.000026708 -0.000016792 0.000001438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290885 RMS 0.000060881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316085 RMS 0.000029030 Search for a local minimum. Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -6.27D-07 DEPred=-6.03D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 8.89D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00170 0.00505 0.01064 0.01081 0.01155 Eigenvalues --- 0.01446 0.01510 0.01647 0.01687 0.01762 Eigenvalues --- 0.01803 0.01849 0.01932 0.02052 0.02113 Eigenvalues --- 0.02118 0.02143 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02240 0.02309 Eigenvalues --- 0.02395 0.02426 0.02498 0.02512 0.02525 Eigenvalues --- 0.02565 0.02666 0.02902 0.03234 0.03559 Eigenvalues --- 0.04676 0.04705 0.05509 0.05824 0.06577 Eigenvalues --- 0.08625 0.09022 0.09241 0.11009 0.12763 Eigenvalues --- 0.13025 0.15596 0.15848 0.15981 0.15997 Eigenvalues --- 0.16000 0.16000 0.16007 0.16067 0.16196 Eigenvalues --- 0.16571 0.17786 0.17931 0.20303 0.20986 Eigenvalues --- 0.22018 0.22793 0.23021 0.23238 0.23359 Eigenvalues --- 0.23977 0.24099 0.24206 0.24627 0.24747 Eigenvalues --- 0.24987 0.25001 0.25181 0.25955 0.26780 Eigenvalues --- 0.29383 0.30342 0.30623 0.31017 0.32153 Eigenvalues --- 0.33245 0.33530 0.34434 0.34683 0.34995 Eigenvalues --- 0.35205 0.35261 0.35378 0.35391 0.35460 Eigenvalues --- 0.35476 0.35499 0.35664 0.35803 0.35868 Eigenvalues --- 0.35951 0.36083 0.36212 0.40379 0.42127 Eigenvalues --- 0.42705 0.42862 0.44184 0.45997 0.46405 Eigenvalues --- 0.46538 0.47179 0.48127 0.48943 0.49437 Eigenvalues --- 0.49940 0.50632 0.51944 0.52209 0.53199 Eigenvalues --- 0.54723 0.55654 0.56324 0.58660 0.61418 Eigenvalues --- 0.64168 0.64962 1.59681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-8.42175176D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.63180 -0.17950 -0.23874 -0.30710 -0.05452 RFO-DIIS coefs: 0.13157 0.04362 0.03159 -0.02167 -0.03704 Iteration 1 RMS(Cart)= 0.00174101 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29561 -0.00003 0.00005 -0.00013 -0.00008 3.29553 R2 3.24091 0.00000 -0.00007 0.00004 -0.00003 3.24088 R3 2.54043 0.00012 0.00026 0.00003 0.00029 2.54072 R4 2.55828 -0.00010 -0.00017 -0.00002 -0.00018 2.55810 R5 1.85476 0.00002 -0.00026 0.00016 -0.00010 1.85466 R6 2.60658 -0.00002 0.00004 -0.00010 -0.00006 2.60652 R7 2.55821 -0.00001 0.00019 -0.00011 0.00007 2.55829 R8 2.49653 0.00004 0.00034 -0.00014 0.00020 2.49673 R9 2.56062 -0.00006 -0.00005 -0.00005 -0.00010 2.56052 R10 2.49260 0.00002 -0.00006 0.00006 -0.00000 2.49260 R11 2.53171 -0.00004 -0.00029 0.00012 -0.00017 2.53154 R12 2.74701 -0.00002 -0.00008 0.00003 -0.00005 2.74696 R13 2.45486 0.00001 0.00007 -0.00004 0.00003 2.45488 R14 2.60346 -0.00004 -0.00006 0.00002 -0.00004 2.60343 R15 2.18760 -0.00032 0.00012 -0.00021 -0.00009 2.18751 R16 2.04199 0.00000 0.00003 -0.00003 0.00001 2.04200 R17 2.04070 0.00000 0.00002 -0.00002 -0.00000 2.04070 R18 2.86548 -0.00006 -0.00026 0.00001 -0.00026 2.86523 R19 2.05071 -0.00000 -0.00004 0.00001 -0.00003 2.05068 R20 2.06489 0.00003 0.00007 -0.00000 0.00006 2.06495 R21 2.96044 0.00006 0.00063 0.00008 0.00071 2.96115 R22 2.77356 0.00002 -0.00006 -0.00003 -0.00009 2.77348 R23 2.79474 0.00001 -0.00025 0.00006 -0.00019 2.79455 R24 2.77630 0.00003 0.00006 -0.00004 0.00002 2.77633 R25 2.98628 -0.00002 -0.00030 -0.00002 -0.00032 2.98596 R26 2.54012 -0.00002 -0.00007 0.00005 -0.00003 2.54009 R27 2.04345 0.00000 0.00004 -0.00001 0.00002 2.04347 R28 2.73391 -0.00004 -0.00013 -0.00011 -0.00024 2.73367 R29 2.54817 0.00001 0.00013 0.00003 0.00017 2.54834 R30 2.05718 -0.00000 -0.00004 0.00003 -0.00001 2.05717 R31 2.51878 0.00006 0.00007 0.00009 0.00016 2.51894 R32 2.79165 -0.00000 0.00006 -0.00005 0.00001 2.79166 R33 2.04983 0.00002 0.00005 -0.00000 0.00005 2.04988 R34 2.57988 0.00000 -0.00001 -0.00000 -0.00002 2.57986 R35 2.03999 0.00001 -0.00001 0.00004 0.00002 2.04002 R36 2.78656 -0.00000 0.00001 -0.00002 -0.00001 2.78655 R37 2.64454 -0.00002 -0.00002 -0.00001 -0.00003 2.64451 R38 2.64312 -0.00005 -0.00019 0.00006 -0.00013 2.64299 R39 2.61405 0.00002 0.00017 -0.00011 0.00007 2.61412 R40 2.04779 0.00002 -0.00003 0.00005 0.00002 2.04782 R41 2.64280 -0.00002 -0.00010 0.00005 -0.00005 2.64274 R42 2.04792 0.00000 -0.00005 0.00004 -0.00001 2.04791 R43 2.64081 -0.00001 -0.00001 -0.00001 -0.00001 2.64080 R44 2.70928 0.00002 -0.00004 0.00006 0.00002 2.70930 R45 2.61583 0.00004 0.00017 -0.00007 0.00010 2.61593 R46 2.04819 -0.00000 -0.00008 0.00005 -0.00003 2.04816 R47 2.04564 0.00001 0.00004 -0.00000 0.00003 2.04567 A1 1.55359 -0.00001 -0.00011 0.00011 -0.00001 1.55358 A2 1.86936 0.00005 0.00030 0.00001 0.00031 1.86967 A3 1.79691 -0.00006 0.00002 -0.00019 -0.00017 1.79674 A4 1.79628 -0.00005 0.00017 -0.00032 -0.00015 1.79612 A5 1.90763 0.00005 0.00008 0.00012 0.00019 1.90783 A6 2.09506 -0.00002 -0.00008 -0.00007 -0.00015 2.09491 A7 2.28041 -0.00003 -0.00001 -0.00005 -0.00006 2.28035 A8 1.95494 0.00000 -0.00001 0.00001 0.00000 1.95494 A9 1.99779 0.00006 -0.00020 0.00035 0.00015 1.99795 A10 2.15951 -0.00004 0.00002 -0.00019 -0.00017 2.15934 A11 2.12588 -0.00002 0.00017 -0.00016 0.00002 2.12590 A12 1.92613 0.00001 -0.00006 0.00004 -0.00002 1.92611 A13 2.21218 -0.00003 0.00011 -0.00022 -0.00010 2.21208 A14 2.14487 0.00003 -0.00005 0.00018 0.00013 2.14499 A15 1.93116 -0.00002 -0.00013 0.00000 -0.00012 1.93104 A16 1.88943 0.00001 0.00020 -0.00014 0.00007 1.88950 A17 1.90203 -0.00001 -0.00023 0.00011 -0.00012 1.90191 A18 1.96115 0.00001 0.00008 0.00005 0.00012 1.96127 A19 1.87397 0.00002 0.00013 -0.00002 0.00011 1.87408 A20 1.90533 -0.00001 -0.00006 0.00000 -0.00006 1.90527 A21 1.97091 -0.00001 -0.00010 0.00011 0.00001 1.97092 A22 2.00586 -0.00000 -0.00031 0.00007 -0.00024 2.00562 A23 2.00630 0.00001 0.00028 -0.00023 0.00005 2.00635 A24 2.12699 0.00002 0.00021 -0.00004 0.00017 2.12716 A25 2.10785 0.00001 0.00015 0.00004 0.00018 2.10803 A26 2.03278 -0.00000 -0.00030 -0.00007 -0.00037 2.03241 A27 2.15150 0.00000 -0.00039 0.00007 -0.00032 2.15118 A28 1.94615 -0.00000 0.00005 0.00007 0.00012 1.94627 A29 2.08029 0.00001 0.00045 -0.00005 0.00039 2.08069 A30 2.10296 -0.00000 0.00022 -0.00006 0.00016 2.10312 A31 2.10063 -0.00001 0.00007 -0.00005 0.00001 2.10064 A32 2.08255 0.00001 0.00006 0.00002 0.00008 2.08263 A33 2.09992 -0.00000 -0.00012 0.00002 -0.00009 2.09982 A34 2.10803 -0.00004 -0.00027 0.00002 -0.00026 2.10778 A35 2.07254 -0.00000 0.00024 -0.00012 0.00011 2.07266 A36 2.08630 0.00004 -0.00002 0.00015 0.00012 2.08642 A37 2.03302 0.00000 0.00009 0.00008 0.00017 2.03319 A38 2.06204 0.00002 0.00016 -0.00005 0.00012 2.06216 A39 2.17293 -0.00002 -0.00021 -0.00007 -0.00028 2.17265 A40 2.13067 -0.00002 -0.00030 0.00003 -0.00027 2.13040 A41 2.05404 0.00003 -0.00008 -0.00001 -0.00010 2.05394 A42 2.11457 -0.00002 -0.00010 -0.00001 -0.00011 2.11446 A43 2.10674 -0.00001 0.00026 -0.00000 0.00026 2.10700 A44 2.18912 -0.00001 0.00022 -0.00014 0.00008 2.18921 A45 2.02677 -0.00000 -0.00019 -0.00004 -0.00023 2.02654 A46 2.14661 -0.00001 0.00013 -0.00002 0.00011 2.14672 A47 1.93054 -0.00000 -0.00040 0.00012 -0.00028 1.93025 A48 1.94061 0.00000 -0.00003 0.00007 0.00003 1.94064 A49 1.98890 0.00001 0.00005 -0.00004 0.00001 1.98891 A50 2.19489 0.00002 0.00012 -0.00009 0.00003 2.19492 A51 2.09911 -0.00003 -0.00016 0.00012 -0.00003 2.09908 A52 1.93387 0.00001 0.00017 -0.00014 0.00003 1.93390 A53 2.10052 -0.00003 -0.00029 0.00008 -0.00021 2.10032 A54 2.24878 0.00002 0.00012 0.00006 0.00018 2.24896 A55 1.99342 -0.00001 -0.00009 0.00006 -0.00003 1.99339 A56 2.07767 -0.00000 -0.00002 0.00002 0.00000 2.07767 A57 2.21209 0.00002 0.00011 -0.00008 0.00003 2.21212 A58 2.12026 0.00001 0.00010 -0.00008 0.00001 2.12027 A59 2.08862 -0.00000 -0.00002 0.00004 0.00001 2.08863 A60 2.07431 -0.00001 -0.00008 0.00005 -0.00003 2.07428 A61 2.10875 0.00001 0.00004 -0.00003 0.00001 2.10877 A62 2.10151 -0.00000 0.00001 0.00000 0.00001 2.10153 A63 2.07292 -0.00000 -0.00006 0.00003 -0.00002 2.07289 A64 2.09032 0.00001 -0.00002 0.00003 0.00001 2.09033 A65 2.09884 -0.00000 -0.00002 -0.00002 -0.00003 2.09881 A66 2.09402 -0.00001 0.00004 -0.00002 0.00002 2.09405 A67 2.09394 -0.00002 0.00001 -0.00003 -0.00002 2.09392 A68 2.09386 0.00002 0.00002 0.00003 0.00005 2.09391 A69 2.09539 -0.00000 -0.00003 0.00000 -0.00003 2.09536 A70 2.09026 0.00001 -0.00007 0.00004 -0.00003 2.09023 A71 2.09357 -0.00001 0.00006 -0.00002 0.00004 2.09361 A72 2.09935 -0.00000 0.00001 -0.00002 -0.00001 2.09935 A73 2.10879 0.00001 0.00011 -0.00006 0.00005 2.10884 A74 2.07633 -0.00000 -0.00000 0.00005 0.00005 2.07637 A75 2.09807 -0.00001 -0.00011 0.00001 -0.00010 2.09797 A76 3.14179 -0.00003 0.00030 -0.00033 -0.00003 3.14176 A77 3.14192 -0.00001 -0.00009 -0.00002 -0.00011 3.14181 D1 0.00936 -0.00000 -0.00000 0.00008 0.00008 0.00944 D2 3.12522 -0.00000 0.00042 -0.00026 0.00016 3.12538 D3 -0.00813 0.00000 -0.00001 -0.00006 -0.00007 -0.00819 D4 3.13840 0.00000 0.00014 0.00011 0.00024 3.13865 D5 -0.81559 0.00001 0.00130 0.00019 0.00149 -0.81410 D6 1.73194 0.00003 0.00109 0.00038 0.00147 1.73341 D7 2.95358 0.00000 0.00078 0.00030 0.00108 2.95466 D8 -0.00797 -0.00001 0.00012 -0.00043 -0.00031 -0.00828 D9 3.13390 0.00000 0.00004 -0.00002 0.00002 3.13392 D10 0.00741 0.00001 -0.00001 0.00030 0.00029 0.00771 D11 -3.13144 0.00000 -0.00021 0.00028 0.00007 -3.13138 D12 -0.00019 -0.00001 0.00016 -0.00016 0.00000 -0.00019 D13 3.12895 -0.00003 -0.00064 -0.00062 -0.00126 3.12768 D14 0.00516 0.00002 -0.00018 0.00037 0.00020 0.00536 D15 -3.13670 -0.00000 -0.00010 -0.00003 -0.00013 -3.13683 D16 -0.00481 0.00000 -0.00010 -0.00009 -0.00020 -0.00501 D17 3.13417 0.00000 0.00009 -0.00007 0.00002 3.13419 D18 -3.13219 0.00002 0.00081 0.00043 0.00125 -3.13094 D19 0.00679 0.00002 0.00101 0.00045 0.00146 0.00825 D20 -0.86991 0.00000 -0.00141 0.00038 -0.00103 -0.87094 D21 -3.02606 0.00000 -0.00156 0.00041 -0.00115 -3.02721 D22 1.18675 0.00001 -0.00147 0.00043 -0.00104 1.18571 D23 2.25619 -0.00001 -0.00241 -0.00019 -0.00260 2.25359 D24 0.10004 -0.00001 -0.00256 -0.00016 -0.00271 0.09732 D25 -1.97033 -0.00001 -0.00247 -0.00015 -0.00261 -1.97295 D26 -0.00784 0.00000 0.00001 -0.00008 -0.00007 -0.00791 D27 -3.12525 -0.00000 -0.00039 0.00024 -0.00015 -3.12540 D28 0.00135 0.00000 -0.00002 0.00004 0.00002 0.00137 D29 -3.14008 -0.00000 0.00002 -0.00005 -0.00004 -3.14011 D30 1.14993 -0.00000 -0.00043 0.00029 -0.00014 1.14979 D31 -1.35106 -0.00001 0.00000 0.00004 0.00005 -1.35102 D32 -2.65990 0.00000 0.00016 0.00007 0.00023 -2.65967 D33 -3.01905 -0.00001 -0.00021 0.00015 -0.00006 -3.01911 D34 0.76314 -0.00001 0.00023 -0.00010 0.00013 0.76327 D35 -0.54569 0.00000 0.00038 -0.00007 0.00031 -0.54538 D36 -0.92382 0.00000 -0.00016 0.00017 0.00001 -0.92381 D37 2.85837 -0.00000 0.00028 -0.00008 0.00020 2.85857 D38 1.54953 0.00001 0.00043 -0.00005 0.00038 1.54992 D39 -0.03768 -0.00001 -0.00032 -0.00028 -0.00060 -0.03828 D40 -2.56388 -0.00000 0.00082 -0.00044 0.00039 -2.56350 D41 2.45161 -0.00000 -0.00069 -0.00001 -0.00070 2.45091 D42 -0.07459 0.00000 0.00046 -0.00017 0.00028 -0.07431 D43 0.09892 0.00002 0.00085 -0.00013 0.00072 0.09964 D44 2.67243 0.00001 0.00083 -0.00034 0.00048 2.67292 D45 -2.36186 0.00002 0.00038 -0.00003 0.00035 -2.36152 D46 0.21164 0.00001 0.00036 -0.00024 0.00012 0.21176 D47 -2.85698 0.00000 0.00181 -0.00000 0.00181 -2.85518 D48 0.29937 -0.00000 0.00131 0.00014 0.00145 0.30082 D49 -0.26080 -0.00000 0.00066 0.00015 0.00080 -0.25999 D50 2.89555 -0.00000 0.00016 0.00029 0.00045 2.89600 D51 2.31631 0.00000 0.00189 0.00006 0.00195 2.31827 D52 -0.81052 0.00000 0.00139 0.00021 0.00160 -0.80892 D53 0.03783 -0.00000 -0.00255 0.00014 -0.00241 0.03542 D54 3.04673 -0.00001 -0.00196 -0.00004 -0.00199 3.04473 D55 -2.51488 0.00000 -0.00136 0.00003 -0.00132 -2.51621 D56 0.49401 -0.00000 -0.00076 -0.00015 -0.00091 0.49311 D57 1.19950 -0.00001 -0.00269 0.00011 -0.00257 1.19693 D58 -2.07478 -0.00001 -0.00209 -0.00007 -0.00216 -2.07694 D59 -0.21218 -0.00002 -0.00106 0.00008 -0.00098 -0.21316 D60 -2.56478 -0.00000 -0.00063 -0.00016 -0.00079 -2.56557 D61 2.31362 -0.00001 0.00024 0.00003 0.00027 2.31389 D62 -0.03898 -0.00000 0.00066 -0.00021 0.00046 -0.03853 D63 3.13354 0.00000 -0.00016 -0.00000 -0.00016 3.13337 D64 -0.20352 0.00000 -0.00048 0.00021 -0.00028 -0.20379 D65 -0.02296 0.00000 0.00034 -0.00015 0.00019 -0.02277 D66 2.92317 0.00000 0.00002 0.00006 0.00008 2.92325 D67 -2.84666 -0.00001 0.00007 -0.00041 -0.00034 -2.84701 D68 0.47282 -0.00000 -0.00017 -0.00018 -0.00035 0.47247 D69 0.48642 -0.00000 0.00044 -0.00063 -0.00019 0.48622 D70 -2.47729 0.00000 0.00021 -0.00040 -0.00020 -2.47749 D71 -0.25930 0.00002 -0.00057 0.00068 0.00011 -0.25919 D72 2.69182 0.00001 -0.00027 0.00043 0.00016 2.69198 D73 2.76355 -0.00001 0.00140 -0.00047 0.00093 2.76448 D74 -0.24071 -0.00001 0.00078 -0.00029 0.00050 -0.24021 D75 -0.09155 -0.00002 0.00010 -0.00011 -0.00001 -0.09155 D76 3.02282 -0.00001 0.00055 -0.00047 0.00008 3.02289 D77 1.24593 0.00001 0.00073 -0.00013 0.00060 1.24653 D78 -1.92289 0.00001 0.00118 -0.00050 0.00068 -1.92221 D79 -2.68854 -0.00000 0.00017 0.00012 0.00029 -2.68825 D80 0.42582 -0.00000 0.00061 -0.00024 0.00037 0.42620 D81 0.00571 -0.00000 0.00002 0.00002 0.00004 0.00576 D82 -3.13606 -0.00000 -0.00002 0.00012 0.00010 -3.13595 D83 -3.14135 -0.00000 -0.00014 -0.00016 -0.00030 3.14153 D84 0.00006 -0.00000 -0.00018 -0.00006 -0.00024 -0.00018 D85 -3.12773 -0.00001 -0.00178 -0.00030 -0.00208 -3.12981 D86 0.01390 -0.00001 -0.00171 -0.00035 -0.00206 0.01184 D87 0.01406 -0.00001 -0.00174 -0.00041 -0.00215 0.01191 D88 -3.12750 -0.00001 -0.00167 -0.00046 -0.00213 -3.12963 D89 -3.14068 -0.00000 -0.00003 -0.00006 -0.00008 -3.14076 D90 0.00196 -0.00000 -0.00013 -0.00008 -0.00021 0.00175 D91 0.00088 -0.00000 -0.00010 -0.00000 -0.00011 0.00077 D92 -3.13967 -0.00000 -0.00020 -0.00003 -0.00023 -3.13990 D93 3.14111 0.00000 -0.00001 0.00006 0.00005 3.14116 D94 -0.00049 0.00000 0.00003 0.00004 0.00007 -0.00042 D95 -0.00045 0.00000 0.00007 0.00001 0.00007 -0.00037 D96 3.14114 0.00000 0.00011 -0.00002 0.00009 3.14123 D97 -0.00065 0.00000 0.00006 0.00000 0.00007 -0.00058 D98 3.14152 0.00000 0.00001 -0.00001 0.00001 3.14153 D99 3.13992 0.00000 0.00016 0.00003 0.00019 3.14010 D100 -0.00110 0.00000 0.00011 0.00002 0.00013 -0.00097 D101 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D102 -3.14121 0.00000 -0.00006 0.00003 -0.00003 -3.14123 D103 3.14100 0.00000 0.00006 0.00001 0.00007 3.14107 D104 -0.00019 0.00000 -0.00001 0.00004 0.00003 -0.00016 D105 0.00045 -0.00000 -0.00005 0.00000 -0.00005 0.00040 D106 -3.14143 -0.00000 -0.00003 0.00001 -0.00002 -3.14145 D107 -3.14155 -0.00000 0.00002 -0.00003 -0.00001 -3.14156 D108 -0.00025 -0.00000 0.00004 -0.00003 0.00002 -0.00023 D109 -0.00021 0.00000 0.00001 -0.00000 0.00000 -0.00021 D110 3.14139 -0.00000 -0.00004 0.00002 -0.00002 3.14137 D111 -3.14151 -0.00000 -0.00001 -0.00001 -0.00002 -3.14154 D112 0.00009 -0.00000 -0.00006 0.00001 -0.00004 0.00004 Item Value Threshold Converged? Maximum Force 0.000316 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.008932 0.000006 NO RMS Displacement 0.001741 0.000004 NO Predicted change in Energy=-3.951575D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.729167 5.277121 7.316819 2 9 0 -1.125023 7.886476 3.774929 3 9 0 3.836027 9.716378 3.954791 4 8 0 3.137178 5.677459 4.876543 5 1 0 3.373935 5.429878 3.956822 6 7 0 5.322544 7.402274 0.969621 7 7 0 4.494424 6.000194 2.518976 8 7 0 4.997228 7.110996 3.109947 9 7 0 2.017016 7.546950 8.471621 10 7 0 -0.449524 9.374017 15.436967 11 6 0 4.709842 6.225110 1.237243 12 6 0 5.481201 7.932800 2.169191 13 6 0 4.933656 7.258517 4.554672 14 6 0 3.529512 6.987239 5.058346 15 6 0 2.381968 8.045280 4.920163 16 6 0 1.044285 7.523669 4.566024 17 6 0 0.090956 8.353339 4.108228 18 6 0 0.286006 9.783776 4.200137 19 6 0 1.562275 10.219027 4.185918 20 6 0 2.592562 9.396761 4.383874 21 6 0 3.039375 7.615047 6.291088 22 6 0 2.289347 6.927989 7.362431 23 6 0 1.086494 5.482813 8.893489 24 6 0 1.332076 6.743382 9.356564 25 6 0 0.942113 7.292938 10.668168 26 6 0 0.257652 6.517823 11.611072 27 6 0 -0.102467 7.047601 12.837147 28 6 0 0.220250 8.373675 13.142308 29 6 0 0.904189 9.158118 12.209706 30 6 0 1.259134 8.617610 10.985729 31 6 0 -0.150463 8.927086 14.411877 32 1 0 4.414955 5.515905 0.477162 33 1 0 5.928848 8.888311 2.398926 34 1 0 0.836367 6.469966 4.691770 35 1 0 -0.574346 10.404913 4.443147 36 1 0 3.647320 8.419155 6.691707 37 1 0 0.574447 4.668869 9.384090 38 1 0 0.000696 5.488090 11.392121 39 1 0 -0.632421 6.439024 13.560475 40 1 0 1.154268 10.185767 12.446565 41 1 0 1.788875 9.218853 10.257899 42 1 0 5.278800 8.255096 4.810216 43 1 0 5.594257 6.520706 5.016507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.244055 0.000000 3 F 5.953914 5.290833 0.000000 4 O 2.845648 4.925410 4.201295 0.000000 5 H 3.744085 5.129189 4.311335 0.981446 0.000000 6 N 7.597075 7.048072 4.059070 4.797379 4.075634 7 N 5.584691 6.059179 4.037954 2.739415 1.910015 8 N 5.633923 6.206894 2.974923 2.938652 2.485646 9 N 2.562919 5.660971 5.330757 4.204087 5.167846 10 N 9.352436 11.775916 12.260649 11.749533 12.726696 11 C 6.836984 6.576141 4.509719 4.002212 3.132595 12 C 6.901337 6.798730 3.012659 4.232110 3.728379 13 C 4.671631 6.140840 2.757848 2.414679 2.476706 14 C 3.356552 4.911260 2.959727 1.379312 1.913879 15 C 3.719249 3.692664 2.416361 2.485723 2.958436 16 C 3.617031 2.337383 3.602138 2.808045 3.190980 17 C 4.737289 1.344490 3.988355 4.126755 4.398579 18 C 5.666248 2.402405 3.559128 5.044655 5.343308 19 C 5.852592 3.582078 2.340091 4.856245 5.125480 20 C 5.130210 4.058597 1.353689 3.791113 4.065597 21 C 2.869611 4.873083 3.241687 2.400989 3.214917 22 C 1.743917 5.044481 4.666835 2.909000 3.875415 23 C 1.715001 6.071908 7.062135 4.514316 5.441128 24 C 2.543259 6.204727 6.654895 4.946228 5.920447 25 C 3.989300 7.220947 7.701768 6.400859 7.377459 26 C 4.705880 8.074041 9.036269 7.372364 8.335609 27 C 6.079762 9.158227 10.076227 8.703092 9.672774 28 C 6.767703 9.476018 9.964295 9.170655 10.148143 29 C 6.299450 8.768138 8.777867 8.418818 9.386666 30 C 4.984045 7.629836 7.568472 7.035175 8.002471 31 C 8.197262 10.732068 11.218990 10.596756 11.574109 32 H 7.351964 6.869223 5.483888 4.584033 3.633064 33 H 7.407003 7.256318 2.736112 4.923574 4.573334 34 H 3.018419 2.587305 4.481104 2.440479 2.839221 35 H 6.313352 2.663134 4.490430 6.025949 6.369961 36 H 3.733960 5.618416 3.034651 3.327456 4.060802 37 H 2.444782 6.686096 8.098922 5.282313 6.153983 38 H 4.431728 8.064807 9.375610 7.233681 8.164913 39 H 6.775719 9.904276 11.089511 9.497396 10.454636 40 H 7.123174 9.256304 8.917532 9.031168 9.981038 41 H 4.918411 7.231524 6.645866 6.581670 7.521457 42 H 5.267949 6.497433 2.224565 3.351888 3.512641 43 H 4.666568 6.968182 3.798806 2.601517 2.691220 6 7 8 9 10 6 N 0.000000 7 N 2.247691 0.000000 8 N 2.184415 1.354969 0.000000 9 N 8.199235 6.630534 6.149737 0.000000 10 N 15.700593 14.237267 13.665423 7.611704 0.000000 11 C 1.353787 1.319027 2.091508 7.831653 15.432654 12 C 1.321211 2.197964 1.339632 7.202088 14.604262 13 C 3.608946 2.433179 1.453628 4.892083 12.323892 14 C 4.483848 2.890279 2.442492 3.775098 11.368606 15 C 4.966611 3.796122 3.315019 3.604771 10.972058 16 C 5.590380 4.291251 4.232756 4.024976 11.128011 17 C 6.174536 5.239612 5.158633 4.837268 11.387459 18 C 6.440070 5.903607 5.525205 5.123022 11.268329 19 C 5.693706 5.401365 4.755678 5.070900 11.460692 20 C 4.804988 4.316433 3.553876 4.523574 11.464103 21 C 5.794493 4.353590 3.769206 2.409269 9.945526 22 C 7.091774 5.402058 5.044773 1.299069 8.870321 23 C 9.187826 7.246799 7.168974 2.303152 7.766461 24 C 9.311218 7.570032 7.251807 1.377675 6.860440 25 C 10.642459 8.983286 8.579263 2.458609 5.385999 26 C 11.818454 10.044122 9.751131 3.743076 4.826533 27 C 13.053533 11.344299 10.983138 4.878461 3.505955 28 C 13.234475 11.694322 11.183119 5.072195 2.591281 29 C 12.204276 10.806133 10.185739 4.219896 3.506332 30 C 10.877075 9.434187 8.847100 2.835743 4.827544 31 C 14.593598 13.098960 12.551116 6.472201 1.157581 32 H 2.150493 2.099965 3.132876 8.589914 16.197034 33 H 2.149145 3.226950 2.128924 7.347061 14.522743 34 H 5.903336 4.280548 4.497315 4.103791 11.204744 35 H 7.473589 6.985442 6.608309 5.577787 11.042753 36 H 6.048363 4.897004 4.045064 2.566461 9.704404 37 H 10.040878 8.016760 8.055424 3.346186 7.734613 38 H 11.858106 9.959344 9.807832 4.102898 5.627069 39 H 13.961342 12.181618 11.889408 5.843240 3.488389 40 H 12.523681 11.279746 10.554382 4.848491 3.489067 41 H 10.102420 8.807423 8.113557 2.457254 5.644222 42 H 3.934385 3.309019 2.068613 4.954452 12.124088 43 H 4.150695 2.778169 2.083231 5.078154 12.379606 11 12 13 14 15 11 C 0.000000 12 C 2.092779 0.000000 13 C 3.481861 2.538696 0.000000 14 C 4.071222 3.612533 1.516213 0.000000 15 C 4.721854 4.145568 2.695123 1.566972 0.000000 16 C 5.118921 5.059488 3.898415 2.589689 1.478813 17 C 5.840036 5.743819 4.984946 3.820029 2.450077 18 C 6.404153 5.877151 5.301253 4.367777 2.816712 19 C 5.878200 4.965078 4.501867 3.882732 2.436430 20 C 4.944040 3.923295 3.175214 2.671813 1.469169 21 C 5.501249 4.801408 2.594332 1.467661 1.580102 22 C 6.623501 6.177970 3.871064 2.617313 2.687302 23 C 8.502809 8.398337 6.064579 4.789567 4.902226 24 C 8.809159 8.383810 6.024526 4.833515 4.741188 25 C 10.211679 9.656363 7.301262 6.185320 5.973170 26 C 11.292652 10.882864 8.497436 7.339184 7.184296 27 C 12.585412 12.073368 9.695691 8.585142 8.357417 28 C 12.903617 12.177079 9.859375 8.844425 8.507911 29 C 11.978333 11.102359 8.856898 7.921299 7.520617 30 C 10.614350 9.799293 7.530454 6.553365 6.195112 31 C 14.300147 13.512497 11.215921 10.236882 9.863236 32 H 1.080580 3.137072 4.464508 4.892451 5.501911 33 H 3.150892 1.079893 2.879910 4.055047 4.432572 34 H 5.195914 5.484320 4.174731 2.766763 2.218707 35 H 7.461314 6.924728 6.344315 5.375929 3.812507 36 H 5.974443 4.904367 2.751120 2.175346 2.208906 37 H 9.267929 9.315806 7.002304 5.728814 5.881661 38 H 11.217879 11.003407 8.615058 7.403829 7.354993 39 H 13.433078 13.014188 10.618723 9.482005 9.290942 40 H 12.408779 11.376406 9.226838 8.393934 7.920585 41 H 9.943178 8.984119 6.801424 5.919904 5.497314 42 H 4.148576 2.668305 1.085171 2.174635 2.906500 43 H 3.892608 3.180250 1.092725 2.117209 3.557022 16 17 18 19 20 16 C 0.000000 17 C 1.344160 0.000000 18 C 2.411834 1.446597 0.000000 19 C 2.770875 2.377312 1.348521 0.000000 20 C 2.436968 2.724471 2.346005 1.332966 0.000000 21 C 2.639049 3.742076 4.081239 3.659820 2.647946 22 C 3.118478 4.177844 4.708397 4.631393 3.880539 23 C 4.784750 5.668311 6.416122 6.694723 6.158235 24 C 4.862195 5.628265 6.076759 6.234475 5.775542 25 C 6.107359 6.699383 6.962052 7.139059 6.829524 26 C 7.159833 7.725903 8.098716 8.398444 8.122344 27 C 8.363800 8.828159 9.068379 9.363390 9.178211 28 C 8.657609 9.035028 9.052907 9.242471 9.131524 29 C 7.817731 8.181868 8.057717 8.120331 8.009444 30 C 6.515787 6.981011 6.953502 6.992415 6.780088 31 C 10.016876 10.322434 10.256903 10.448580 10.406998 32 H 5.666685 6.319227 7.008815 6.634155 5.800393 33 H 5.515208 6.106463 5.990650 4.902153 3.915271 34 H 1.081357 2.107903 3.394988 3.852050 3.427120 35 H 3.307057 2.182602 1.088609 2.160063 3.324032 36 H 3.477961 4.396183 4.400971 3.723698 2.719250 37 H 5.619999 6.453201 7.288267 7.668184 7.171326 38 H 7.199185 7.827701 8.382062 8.760688 8.432734 39 H 9.213465 9.671238 9.982324 10.343473 10.166550 40 H 8.318761 8.603272 8.301750 8.270783 8.227892 41 H 5.985441 6.438207 6.266916 6.157975 5.931419 42 H 4.304152 5.236044 5.257095 4.249626 2.949753 43 H 4.680931 5.871101 6.284235 5.533925 4.205008 21 22 23 24 25 21 C 0.000000 22 C 1.477283 0.000000 23 C 3.890071 2.424774 0.000000 24 C 3.615496 2.219687 1.365204 0.000000 25 C 4.864266 3.588331 2.539072 1.474581 0.000000 26 C 6.102795 4.727258 3.023818 2.507602 1.399414 27 C 7.283135 5.975583 4.406203 3.776893 2.419878 28 C 7.447294 6.306992 5.211519 4.269177 2.794718 29 C 6.478435 5.512550 4.953624 3.762241 2.420056 30 C 5.119965 4.128492 3.772828 2.484398 1.398608 31 C 8.822909 7.722936 6.621607 5.702865 4.228418 32 H 6.332484 7.342964 9.050652 9.479167 10.912152 33 H 5.011905 6.459506 8.787785 8.610445 9.787395 34 H 2.953349 3.074633 4.323365 4.699020 6.033722 35 H 4.925162 5.367677 6.840395 6.417391 7.122845 36 H 1.084750 2.125450 4.475241 3.907689 4.939509 37 H 4.931784 3.483046 1.079530 2.208702 2.944448 38 H 6.306984 4.852796 2.724362 2.737119 2.160521 39 H 8.228554 6.869611 5.064560 4.650242 3.402024 40 H 6.931964 6.144098 5.894634 4.629226 3.402376 41 H 4.457750 3.725891 4.038929 2.673766 2.143472 42 H 2.760013 4.148717 6.475655 6.207350 7.351748 43 H 3.057705 4.073288 6.035573 6.087025 7.360710 26 27 28 29 30 26 C 0.000000 27 C 1.383334 0.000000 28 C 2.406299 1.398479 0.000000 29 C 2.783439 2.421016 1.397451 0.000000 30 C 2.408968 2.783278 2.406162 1.384288 0.000000 31 C 3.716936 2.452456 1.433700 2.452595 3.717691 32 H 11.926900 13.248487 13.644351 12.776689 11.402182 33 H 11.074535 12.195140 12.176749 11.025942 9.778175 34 H 6.943626 8.219625 8.684199 7.984368 6.663710 35 H 8.196391 9.052814 8.968429 8.003749 7.025773 36 H 6.269375 7.328608 7.304596 6.206379 4.917463 37 H 2.911775 4.247373 5.289163 5.314714 4.315855 38 H 1.083658 2.128571 3.382005 3.867020 3.397457 39 H 2.144438 1.083707 2.155177 3.402825 3.866980 40 H 3.867271 3.402943 2.154095 1.083838 2.145729 41 H 3.386928 3.865751 3.390387 2.143807 1.082522 42 H 8.630277 9.738979 9.748167 8.643213 7.377404 43 H 8.483375 9.689825 9.916758 8.983028 7.669544 31 32 33 34 35 31 C 0.000000 32 H 15.055081 0.000000 33 H 13.463674 4.166314 0.000000 34 H 10.074312 5.610654 6.085958 0.000000 35 H 10.086586 8.032718 6.983585 4.187569 0.000000 36 H 8.618710 6.902079 4.884000 3.962391 5.178969 37 H 6.628465 9.736546 9.760422 5.032934 7.657339 38 H 4.579134 11.773817 11.295223 6.823279 8.531943 39 H 2.673504 14.053513 13.176853 8.989562 9.942701 40 H 2.673771 13.255425 11.199779 8.604945 8.190899 41 H 4.593657 10.782900 8.888875 6.280561 6.387714 42 H 11.050808 5.198533 2.576401 4.789147 6.246260 43 H 11.272331 4.796460 3.545311 4.769228 7.312145 36 37 38 39 40 36 H 0.000000 37 H 5.545820 0.000000 38 H 6.631960 2.243324 0.000000 39 H 8.331691 4.693844 2.450892 0.000000 40 H 6.515720 6.336490 4.950833 4.297806 0.000000 41 H 4.100129 4.789648 4.289829 4.949457 2.475461 42 H 2.495727 7.477452 8.878974 10.714835 8.891180 43 H 3.193896 6.906778 8.544161 10.572492 9.399571 41 42 43 41 H 0.000000 42 H 6.541075 0.000000 43 H 7.016632 1.774874 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202249 0.0637722 0.0616250 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4090782988 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.001811 -0.000941 0.000600 Rot= 1.000000 0.000017 0.000001 -0.000056 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= 35811075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1674 192. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3266 1781. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892518 A.U. after 8 cycles NFock= 8 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 -0.000002833 0.000020736 -0.000027144 2 9 -0.000019715 0.000002034 0.000001333 3 9 -0.000025820 0.000009167 0.000003373 4 8 -0.000020438 0.000060261 0.000075296 5 1 0.000020643 -0.000020129 -0.000054261 6 7 -0.000035257 -0.000026636 0.000011914 7 7 -0.000002465 -0.000004440 0.000012207 8 7 0.000043077 -0.000032124 0.000020086 9 7 -0.000013059 -0.000006835 0.000009726 10 7 0.000047788 -0.000087344 -0.000175973 11 6 0.000039984 0.000054517 -0.000038045 12 6 -0.000008909 -0.000008251 -0.000011291 13 6 -0.000035799 0.000013190 0.000007002 14 6 0.000023040 -0.000083228 -0.000017153 15 6 -0.000010743 0.000052476 0.000014649 16 6 -0.000014199 -0.000049680 -0.000010533 17 6 0.000049240 0.000046998 0.000019456 18 6 -0.000012490 -0.000035594 -0.000026806 19 6 -0.000020951 0.000032134 0.000034747 20 6 0.000041548 -0.000023253 -0.000011917 21 6 -0.000019675 0.000007825 -0.000000364 22 6 0.000001714 -0.000032446 0.000015817 23 6 0.000008329 -0.000005491 0.000015074 24 6 0.000006182 0.000022740 -0.000017961 25 6 -0.000002382 0.000001298 0.000000963 26 6 -0.000008630 0.000013308 0.000018032 27 6 0.000015162 -0.000003660 -0.000036898 28 6 -0.000003780 -0.000001083 0.000005462 29 6 -0.000007564 -0.000033223 -0.000007609 30 6 0.000007345 0.000009005 0.000004685 31 6 -0.000048310 0.000103171 0.000186569 32 1 0.000001302 0.000001693 -0.000003156 33 1 0.000009525 -0.000004934 -0.000016894 34 1 -0.000000454 0.000005811 0.000000170 35 1 -0.000001482 0.000008734 -0.000009649 36 1 -0.000000497 0.000002553 0.000004764 37 1 0.000001957 -0.000004262 -0.000001147 38 1 -0.000004419 -0.000005332 -0.000005950 39 1 -0.000005823 -0.000000615 0.000007793 40 1 0.000000522 0.000007629 0.000004927 41 1 -0.000000296 -0.000001797 -0.000002557 42 1 0.000005153 -0.000000561 -0.000001362 43 1 0.000003479 -0.000004362 0.000002623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186569 RMS 0.000034281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201802 RMS 0.000018055 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= -4.70D-07 DEPred=-3.95D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 9.98D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00165 0.00469 0.01016 0.01073 0.01156 Eigenvalues --- 0.01445 0.01527 0.01579 0.01703 0.01779 Eigenvalues --- 0.01804 0.01851 0.01953 0.02053 0.02113 Eigenvalues --- 0.02118 0.02140 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02240 0.02322 Eigenvalues --- 0.02375 0.02405 0.02499 0.02512 0.02543 Eigenvalues --- 0.02570 0.02633 0.02915 0.03345 0.03498 Eigenvalues --- 0.04666 0.05022 0.05470 0.05813 0.06546 Eigenvalues --- 0.08640 0.08899 0.09231 0.11021 0.12636 Eigenvalues --- 0.13013 0.15611 0.15846 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16008 0.16060 0.16102 Eigenvalues --- 0.16719 0.17772 0.17963 0.20363 0.21027 Eigenvalues --- 0.22034 0.22770 0.23023 0.23136 0.23361 Eigenvalues --- 0.23956 0.24180 0.24193 0.24693 0.24813 Eigenvalues --- 0.24988 0.25003 0.25642 0.25926 0.26885 Eigenvalues --- 0.29154 0.30136 0.30685 0.31231 0.32267 Eigenvalues --- 0.33250 0.33521 0.34416 0.34840 0.35003 Eigenvalues --- 0.35238 0.35265 0.35334 0.35407 0.35456 Eigenvalues --- 0.35475 0.35504 0.35645 0.35796 0.35846 Eigenvalues --- 0.35951 0.36061 0.36217 0.40362 0.42154 Eigenvalues --- 0.42602 0.42794 0.44124 0.46037 0.46372 Eigenvalues --- 0.46874 0.47604 0.48191 0.48929 0.49730 Eigenvalues --- 0.50284 0.50560 0.51959 0.52353 0.54534 Eigenvalues --- 0.54819 0.56224 0.57658 0.59128 0.62993 Eigenvalues --- 0.64536 0.65227 1.42716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.85248107D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.43257 -0.09114 -0.33445 -0.12570 0.05283 RFO-DIIS coefs: 0.11145 -0.00989 -0.02239 -0.01329 0.00000 Iteration 1 RMS(Cart)= 0.00105053 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29553 -0.00002 -0.00009 0.00001 -0.00008 3.29545 R2 3.24088 0.00001 -0.00002 0.00005 0.00003 3.24091 R3 2.54072 0.00002 0.00026 -0.00013 0.00013 2.54085 R4 2.55810 -0.00002 -0.00019 0.00010 -0.00010 2.55801 R5 1.85466 0.00006 -0.00007 0.00014 0.00006 1.85473 R6 2.60652 -0.00004 -0.00007 -0.00003 -0.00010 2.60642 R7 2.55829 -0.00006 0.00005 -0.00012 -0.00007 2.55822 R8 2.49673 -0.00001 0.00020 -0.00013 0.00006 2.49679 R9 2.56052 0.00000 -0.00007 0.00006 -0.00001 2.56051 R10 2.49260 0.00004 -0.00000 0.00005 0.00005 2.49265 R11 2.53154 0.00002 -0.00017 0.00014 -0.00003 2.53150 R12 2.74696 0.00003 -0.00000 0.00005 0.00004 2.74700 R13 2.45488 -0.00000 0.00003 -0.00002 0.00001 2.45489 R14 2.60343 -0.00003 -0.00004 -0.00002 -0.00006 2.60337 R15 2.18751 -0.00020 -0.00010 -0.00002 -0.00013 2.18739 R16 2.04200 0.00000 0.00002 -0.00001 0.00001 2.04201 R17 2.04070 -0.00000 0.00001 -0.00002 -0.00001 2.04069 R18 2.86523 0.00002 -0.00020 0.00015 -0.00005 2.86517 R19 2.05068 0.00000 -0.00001 0.00001 -0.00000 2.05067 R20 2.06495 0.00001 0.00007 -0.00004 0.00003 2.06498 R21 2.96115 0.00004 0.00044 0.00000 0.00044 2.96159 R22 2.77348 0.00001 -0.00006 0.00007 0.00001 2.77348 R23 2.79455 0.00002 -0.00009 0.00002 -0.00007 2.79448 R24 2.77633 0.00001 0.00002 -0.00006 -0.00004 2.77628 R25 2.98596 -0.00000 -0.00018 0.00004 -0.00014 2.98582 R26 2.54009 0.00001 -0.00005 0.00005 0.00001 2.54010 R27 2.04347 -0.00000 0.00002 -0.00003 -0.00001 2.04346 R28 2.73367 -0.00003 -0.00015 -0.00002 -0.00017 2.73350 R29 2.54834 -0.00000 0.00010 -0.00000 0.00010 2.54843 R30 2.05717 0.00000 -0.00001 0.00002 0.00001 2.05718 R31 2.51894 0.00003 0.00014 -0.00002 0.00013 2.51907 R32 2.79166 -0.00000 -0.00001 0.00002 0.00001 2.79167 R33 2.04988 0.00000 0.00004 -0.00002 0.00002 2.04990 R34 2.57986 0.00001 -0.00002 0.00003 0.00002 2.57988 R35 2.04002 0.00000 0.00002 -0.00002 0.00000 2.04002 R36 2.78655 0.00000 -0.00002 0.00003 0.00001 2.78657 R37 2.64451 -0.00000 -0.00003 0.00003 -0.00000 2.64451 R38 2.64299 -0.00000 -0.00013 0.00009 -0.00004 2.64295 R39 2.61412 -0.00001 0.00007 -0.00007 -0.00001 2.61412 R40 2.04782 0.00001 0.00003 -0.00001 0.00002 2.04783 R41 2.64274 0.00000 -0.00005 0.00004 -0.00001 2.64273 R42 2.04791 0.00001 -0.00001 0.00002 0.00001 2.04792 R43 2.64080 -0.00001 -0.00002 -0.00000 -0.00002 2.64078 R44 2.70930 0.00002 0.00002 0.00002 0.00004 2.70934 R45 2.61593 -0.00000 0.00010 -0.00007 0.00002 2.61595 R46 2.04816 0.00001 -0.00003 0.00004 0.00001 2.04817 R47 2.04567 0.00000 0.00003 -0.00002 0.00001 2.04568 A1 1.55358 -0.00001 -0.00000 -0.00003 -0.00003 1.55355 A2 1.86967 0.00000 0.00009 0.00006 0.00015 1.86982 A3 1.79674 0.00001 -0.00008 0.00004 -0.00003 1.79670 A4 1.79612 0.00000 -0.00003 0.00003 0.00000 1.79613 A5 1.90783 -0.00003 0.00011 -0.00013 -0.00002 1.90780 A6 2.09491 0.00003 0.00001 0.00003 0.00003 2.09495 A7 2.28035 0.00000 -0.00013 0.00011 -0.00002 2.28032 A8 1.95494 0.00000 0.00001 -0.00001 -0.00001 1.95494 A9 1.99795 0.00001 0.00002 -0.00000 0.00002 1.99797 A10 2.15934 -0.00001 -0.00009 0.00003 -0.00006 2.15928 A11 2.12590 0.00000 0.00006 -0.00003 0.00003 2.12593 A12 1.92611 0.00002 -0.00003 0.00006 0.00003 1.92614 A13 2.21208 -0.00003 -0.00008 -0.00006 -0.00014 2.21194 A14 2.14499 0.00001 0.00011 0.00000 0.00011 2.14510 A15 1.93104 0.00006 -0.00001 0.00014 0.00014 1.93118 A16 1.88950 -0.00002 -0.00001 -0.00001 -0.00002 1.88948 A17 1.90191 -0.00002 -0.00008 0.00001 -0.00007 1.90183 A18 1.96127 -0.00001 -0.00002 0.00002 0.00000 1.96128 A19 1.87408 -0.00001 0.00017 -0.00017 0.00000 1.87408 A20 1.90527 0.00001 -0.00006 0.00000 -0.00006 1.90521 A21 1.97092 0.00000 0.00009 -0.00002 0.00007 1.97099 A22 2.00562 -0.00001 -0.00012 -0.00000 -0.00012 2.00549 A23 2.00635 -0.00001 -0.00002 0.00002 0.00000 2.00635 A24 2.12716 0.00001 0.00004 0.00001 0.00005 2.12721 A25 2.10803 0.00000 0.00005 0.00001 0.00006 2.10809 A26 2.03241 -0.00002 -0.00018 -0.00005 -0.00023 2.03218 A27 2.15118 0.00002 -0.00017 0.00011 -0.00006 2.15111 A28 1.94627 0.00000 0.00005 0.00004 0.00009 1.94636 A29 2.08069 -0.00001 0.00023 -0.00006 0.00017 2.08085 A30 2.10312 0.00000 0.00008 -0.00007 0.00001 2.10313 A31 2.10064 -0.00002 -0.00004 -0.00004 -0.00008 2.10056 A32 2.08263 0.00001 0.00008 0.00000 0.00008 2.08272 A33 2.09982 0.00001 -0.00004 0.00004 0.00000 2.09982 A34 2.10778 -0.00000 -0.00020 0.00007 -0.00013 2.10765 A35 2.07266 -0.00002 0.00006 -0.00011 -0.00005 2.07261 A36 2.08642 0.00003 0.00014 0.00002 0.00016 2.08658 A37 2.03319 0.00000 0.00011 0.00003 0.00015 2.03334 A38 2.06216 0.00000 0.00010 -0.00008 0.00002 2.06217 A39 2.17265 -0.00000 -0.00020 0.00005 -0.00015 2.17250 A40 2.13040 -0.00000 -0.00021 -0.00000 -0.00021 2.13019 A41 2.05394 0.00002 -0.00003 -0.00000 -0.00003 2.05391 A42 2.11446 -0.00002 -0.00009 0.00000 -0.00008 2.11437 A43 2.10700 -0.00000 0.00015 0.00001 0.00016 2.10716 A44 2.18921 -0.00002 0.00004 0.00003 0.00006 2.18927 A45 2.02654 0.00001 -0.00013 0.00004 -0.00009 2.02645 A46 2.14672 -0.00001 0.00008 -0.00003 0.00006 2.14677 A47 1.93025 0.00001 -0.00020 0.00008 -0.00013 1.93013 A48 1.94064 -0.00000 0.00003 -0.00006 -0.00003 1.94060 A49 1.98891 0.00001 0.00000 0.00004 0.00005 1.98895 A50 2.19492 -0.00000 0.00003 -0.00000 0.00003 2.19494 A51 2.09908 -0.00001 -0.00003 -0.00004 -0.00007 2.09901 A52 1.93390 -0.00000 0.00002 -0.00000 0.00002 1.93391 A53 2.10032 -0.00000 -0.00018 0.00008 -0.00010 2.10022 A54 2.24896 0.00000 0.00016 -0.00008 0.00008 2.24904 A55 1.99339 -0.00000 -0.00003 0.00000 -0.00002 1.99337 A56 2.07767 -0.00000 0.00000 -0.00002 -0.00001 2.07766 A57 2.21212 0.00001 0.00002 0.00001 0.00004 2.21216 A58 2.12027 0.00000 0.00002 -0.00001 0.00001 2.12028 A59 2.08863 -0.00000 0.00001 -0.00001 0.00000 2.08864 A60 2.07428 -0.00000 -0.00003 0.00001 -0.00002 2.07427 A61 2.10877 0.00000 0.00001 -0.00001 0.00001 2.10877 A62 2.10153 -0.00000 -0.00000 -0.00001 -0.00001 2.10152 A63 2.07289 0.00000 -0.00001 0.00001 0.00000 2.07289 A64 2.09033 0.00001 0.00001 0.00001 0.00002 2.09035 A65 2.09881 0.00000 -0.00002 0.00002 0.00000 2.09881 A66 2.09405 -0.00001 0.00001 -0.00003 -0.00003 2.09402 A67 2.09392 -0.00001 -0.00003 -0.00001 -0.00004 2.09388 A68 2.09391 0.00001 0.00005 -0.00001 0.00004 2.09394 A69 2.09536 0.00000 -0.00002 0.00002 0.00000 2.09536 A70 2.09023 0.00001 -0.00002 0.00004 0.00003 2.09026 A71 2.09361 -0.00001 0.00002 -0.00004 -0.00002 2.09359 A72 2.09935 -0.00000 -0.00000 -0.00001 -0.00001 2.09934 A73 2.10884 -0.00001 0.00004 -0.00005 -0.00000 2.10884 A74 2.07637 -0.00000 0.00003 -0.00002 0.00001 2.07638 A75 2.09797 0.00001 -0.00007 0.00006 -0.00001 2.09796 A76 3.14176 -0.00002 -0.00015 -0.00002 -0.00018 3.14158 A77 3.14181 0.00000 -0.00003 0.00000 -0.00003 3.14178 D1 0.00944 -0.00001 0.00007 -0.00024 -0.00018 0.00926 D2 3.12538 -0.00001 0.00014 -0.00017 -0.00004 3.12534 D3 -0.00819 0.00001 -0.00006 0.00025 0.00019 -0.00800 D4 3.13865 0.00000 0.00014 0.00009 0.00024 3.13889 D5 -0.81410 -0.00000 0.00069 0.00000 0.00069 -0.81341 D6 1.73341 0.00002 0.00073 -0.00002 0.00071 1.73412 D7 2.95466 -0.00000 0.00050 -0.00001 0.00049 2.95515 D8 -0.00828 0.00001 0.00003 0.00020 0.00023 -0.00805 D9 3.13392 0.00000 -0.00001 0.00007 0.00005 3.13397 D10 0.00771 -0.00001 0.00014 -0.00031 -0.00018 0.00753 D11 -3.13138 -0.00000 -0.00008 -0.00004 -0.00012 -3.13150 D12 -0.00019 -0.00000 0.00024 -0.00018 0.00006 -0.00013 D13 3.12768 -0.00001 -0.00067 -0.00004 -0.00071 3.12697 D14 0.00536 -0.00000 -0.00017 -0.00001 -0.00018 0.00518 D15 -3.13683 0.00000 -0.00013 0.00012 -0.00001 -3.13684 D16 -0.00501 0.00001 -0.00025 0.00033 0.00008 -0.00493 D17 3.13419 0.00000 -0.00004 0.00007 0.00002 3.13422 D18 -3.13094 0.00001 0.00080 0.00016 0.00096 -3.12998 D19 0.00825 0.00001 0.00100 -0.00010 0.00090 0.00916 D20 -0.87094 0.00000 -0.00042 -0.00003 -0.00045 -0.87139 D21 -3.02721 -0.00001 -0.00039 -0.00015 -0.00054 -3.02774 D22 1.18571 0.00001 -0.00026 -0.00015 -0.00041 1.18530 D23 2.25359 -0.00001 -0.00156 0.00015 -0.00141 2.25218 D24 0.09732 -0.00001 -0.00153 0.00003 -0.00150 0.09583 D25 -1.97295 0.00000 -0.00140 0.00003 -0.00137 -1.97432 D26 -0.00791 0.00001 -0.00005 0.00017 0.00011 -0.00780 D27 -3.12540 0.00000 -0.00012 0.00010 -0.00002 -3.12542 D28 0.00137 0.00000 0.00000 0.00004 0.00004 0.00141 D29 -3.14011 -0.00000 -0.00001 -0.00007 -0.00008 -3.14019 D30 1.14979 0.00000 -0.00025 -0.00008 -0.00033 1.14945 D31 -1.35102 -0.00001 -0.00024 -0.00005 -0.00029 -1.35131 D32 -2.65967 -0.00000 -0.00008 -0.00006 -0.00014 -2.65981 D33 -3.01911 0.00001 -0.00028 0.00003 -0.00025 -3.01936 D34 0.76327 -0.00000 -0.00027 0.00005 -0.00021 0.76306 D35 -0.54538 0.00001 -0.00011 0.00005 -0.00006 -0.54544 D36 -0.92381 -0.00000 -0.00026 -0.00007 -0.00032 -0.92413 D37 2.85857 -0.00001 -0.00024 -0.00004 -0.00028 2.85829 D38 1.54992 -0.00000 -0.00008 -0.00005 -0.00013 1.54979 D39 -0.03828 -0.00001 -0.00040 0.00007 -0.00033 -0.03860 D40 -2.56350 -0.00002 0.00014 -0.00011 0.00002 -2.56347 D41 2.45091 0.00000 -0.00034 0.00004 -0.00030 2.45061 D42 -0.07431 -0.00000 0.00019 -0.00015 0.00004 -0.07426 D43 0.09964 0.00001 0.00041 -0.00005 0.00036 0.10001 D44 2.67292 0.00000 0.00028 -0.00006 0.00022 2.67314 D45 -2.36152 0.00001 0.00019 -0.00005 0.00014 -2.36137 D46 0.21176 0.00000 0.00006 -0.00006 0.00000 0.21176 D47 -2.85518 -0.00001 0.00089 -0.00013 0.00075 -2.85443 D48 0.30082 -0.00001 0.00062 0.00009 0.00071 0.30153 D49 -0.25999 0.00000 0.00034 0.00006 0.00040 -0.25959 D50 2.89600 0.00000 0.00007 0.00029 0.00036 2.89636 D51 2.31827 0.00000 0.00097 -0.00012 0.00085 2.31912 D52 -0.80892 0.00000 0.00070 0.00010 0.00081 -0.80812 D53 0.03542 -0.00000 -0.00120 0.00009 -0.00111 0.03431 D54 3.04473 -0.00000 -0.00089 0.00016 -0.00073 3.04400 D55 -2.51621 -0.00000 -0.00062 -0.00006 -0.00068 -2.51689 D56 0.49311 -0.00000 -0.00031 0.00001 -0.00030 0.49280 D57 1.19693 0.00000 -0.00131 0.00012 -0.00119 1.19574 D58 -2.07694 0.00000 -0.00100 0.00019 -0.00081 -2.07776 D59 -0.21316 -0.00001 -0.00052 -0.00005 -0.00057 -0.21373 D60 -2.56557 -0.00000 -0.00041 -0.00001 -0.00042 -2.56599 D61 2.31389 -0.00001 0.00016 -0.00022 -0.00005 2.31384 D62 -0.03853 -0.00001 0.00027 -0.00017 0.00010 -0.03843 D63 3.13337 0.00000 -0.00012 0.00017 0.00005 3.13343 D64 -0.20379 -0.00000 -0.00008 0.00000 -0.00008 -0.20387 D65 -0.02277 0.00000 0.00016 -0.00006 0.00010 -0.02267 D66 2.92325 -0.00000 0.00019 -0.00022 -0.00003 2.92322 D67 -2.84701 -0.00001 -0.00021 -0.00028 -0.00049 -2.84750 D68 0.47247 -0.00000 -0.00029 -0.00026 -0.00055 0.47192 D69 0.48622 -0.00001 -0.00021 -0.00014 -0.00036 0.48587 D70 -2.47749 -0.00000 -0.00030 -0.00012 -0.00042 -2.47790 D71 -0.25919 0.00002 0.00027 0.00021 0.00048 -0.25871 D72 2.69198 0.00001 0.00040 0.00017 0.00057 2.69255 D73 2.76448 -0.00001 0.00035 -0.00007 0.00028 2.76475 D74 -0.24021 -0.00001 0.00002 -0.00015 -0.00012 -0.24034 D75 -0.09155 -0.00001 -0.00003 -0.00026 -0.00028 -0.09183 D76 3.02289 -0.00001 0.00005 -0.00018 -0.00013 3.02276 D77 1.24653 -0.00000 0.00034 -0.00028 0.00006 1.24659 D78 -1.92221 0.00000 0.00042 -0.00021 0.00021 -1.92200 D79 -2.68825 -0.00000 0.00014 -0.00027 -0.00013 -2.68838 D80 0.42620 -0.00000 0.00022 -0.00020 0.00002 0.42622 D81 0.00576 -0.00001 0.00005 -0.00022 -0.00017 0.00559 D82 -3.13595 -0.00000 0.00006 -0.00011 -0.00005 -3.13600 D83 3.14153 -0.00000 -0.00018 -0.00004 -0.00022 3.14131 D84 -0.00018 -0.00000 -0.00017 0.00007 -0.00010 -0.00028 D85 -3.12981 -0.00000 -0.00113 -0.00023 -0.00137 -3.13118 D86 0.01184 -0.00001 -0.00110 -0.00029 -0.00139 0.01045 D87 0.01191 -0.00001 -0.00115 -0.00035 -0.00150 0.01041 D88 -3.12963 -0.00001 -0.00111 -0.00041 -0.00152 -3.13115 D89 -3.14076 -0.00000 -0.00003 -0.00007 -0.00010 -3.14086 D90 0.00175 -0.00000 -0.00009 -0.00009 -0.00018 0.00157 D91 0.00077 -0.00000 -0.00006 -0.00002 -0.00008 0.00070 D92 -3.13990 -0.00000 -0.00013 -0.00003 -0.00016 -3.14006 D93 3.14116 0.00000 0.00001 0.00008 0.00008 3.14124 D94 -0.00042 0.00000 0.00003 0.00005 0.00008 -0.00034 D95 -0.00037 0.00000 0.00004 0.00002 0.00006 -0.00032 D96 3.14123 0.00000 0.00006 -0.00000 0.00006 3.14129 D97 -0.00058 0.00000 0.00004 0.00000 0.00004 -0.00054 D98 3.14153 0.00000 0.00001 -0.00001 0.00000 3.14153 D99 3.14010 0.00000 0.00011 0.00002 0.00012 3.14022 D100 -0.00097 0.00000 0.00007 0.00001 0.00008 -0.00089 D101 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 D102 -3.14123 0.00000 -0.00002 0.00002 -0.00000 -3.14124 D103 3.14107 0.00000 0.00003 0.00002 0.00006 3.14112 D104 -0.00016 0.00000 0.00001 0.00003 0.00004 -0.00012 D105 0.00040 -0.00000 -0.00003 -0.00001 -0.00004 0.00037 D106 -3.14145 -0.00000 -0.00001 -0.00001 -0.00002 -3.14147 D107 -3.14156 -0.00000 0.00000 -0.00002 -0.00002 -3.14158 D108 -0.00023 -0.00000 0.00002 -0.00002 -0.00000 -0.00024 D109 -0.00021 -0.00000 0.00000 -0.00001 -0.00000 -0.00021 D110 3.14137 -0.00000 -0.00002 0.00002 -0.00000 3.14137 D111 -3.14154 -0.00000 -0.00001 -0.00001 -0.00002 -3.14155 D112 0.00004 -0.00000 -0.00003 0.00002 -0.00002 0.00003 Item Value Threshold Converged? Maximum Force 0.000202 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.005304 0.000006 NO RMS Displacement 0.001050 0.000004 NO Predicted change in Energy=-1.388648D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.729058 5.277020 7.316938 2 9 0 -1.124692 7.885521 3.773453 3 9 0 3.835906 9.716970 3.956420 4 8 0 3.137136 5.677562 4.876466 5 1 0 3.374437 5.429756 3.956911 6 7 0 5.321518 7.403003 0.969688 7 7 0 4.495530 5.999833 2.519204 8 7 0 4.997518 7.111007 3.110156 9 7 0 2.016845 7.546892 8.471679 10 7 0 -0.448787 9.373940 15.437329 11 6 0 4.710243 6.225160 1.237398 12 6 0 5.480272 7.933420 2.169331 13 6 0 4.933591 7.258684 4.554873 14 6 0 3.529469 6.987260 5.058448 15 6 0 2.381641 8.045350 4.920364 16 6 0 1.044269 7.523382 4.565738 17 6 0 0.091094 8.352798 4.107151 18 6 0 0.285689 9.783233 4.198653 19 6 0 1.561849 10.219000 4.185455 20 6 0 2.592175 9.396869 4.384210 21 6 0 3.039102 7.614992 6.291140 22 6 0 2.289194 6.927859 7.362527 23 6 0 1.086612 5.482700 8.893717 24 6 0 1.332032 6.743347 9.356691 25 6 0 0.942155 7.292960 10.668305 26 6 0 0.256387 6.518370 11.610689 27 6 0 -0.103524 7.048160 12.836817 28 6 0 0.220669 8.373731 13.142573 29 6 0 0.905858 9.157648 12.210464 30 6 0 1.260612 8.617134 10.986420 31 6 0 -0.149820 8.927180 14.412212 32 1 0 4.415745 5.515815 0.477291 33 1 0 5.927136 8.889330 2.398909 34 1 0 0.836408 6.469696 4.691697 35 1 0 -0.575048 10.404276 4.440557 36 1 0 3.646954 8.419186 6.691760 37 1 0 0.574851 4.668619 9.384393 38 1 0 -0.001835 5.489050 11.391248 39 1 0 -0.634501 6.439984 13.559743 40 1 0 1.157075 10.184925 12.447756 41 1 0 1.791319 9.218012 10.258987 42 1 0 5.278583 8.255326 4.810369 43 1 0 5.594275 6.521032 5.016872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.244469 0.000000 3 F 5.953574 5.291051 0.000000 4 O 2.845877 4.924926 4.201378 0.000000 5 H 3.744380 5.128997 4.311978 0.981479 0.000000 6 N 7.596917 7.046102 4.059809 4.797039 4.075332 7 N 5.585166 6.059361 4.039530 2.739668 1.910193 8 N 5.634124 6.206552 2.975995 2.938645 2.485556 9 N 2.562922 5.661913 5.329708 4.204165 5.168022 10 N 9.352460 11.777871 12.259182 11.749633 12.726885 11 C 6.837195 6.575321 4.511128 4.002168 3.132538 12 C 6.901154 6.797136 3.013084 4.231757 3.728045 13 C 4.671726 6.140548 2.757939 2.414668 2.476590 14 C 3.356661 4.911141 2.959677 1.379257 1.913958 15 C 3.719285 3.692604 2.416275 2.485783 2.958922 16 C 3.617205 2.337361 3.602268 2.807791 3.191179 17 C 4.737728 1.344559 3.988396 4.126391 4.398533 18 C 5.666831 2.402349 3.559088 5.044473 5.343367 19 C 5.852975 3.582230 2.340049 4.856303 5.125872 20 C 5.130207 4.058608 1.353638 3.791113 4.066018 21 C 2.869597 4.873307 3.241007 2.400947 3.215016 22 C 1.743875 5.045115 4.666158 2.909080 3.875602 23 C 1.715014 6.072933 7.061484 4.514523 5.441415 24 C 2.543293 6.205852 6.653928 4.946384 5.920690 25 C 3.989347 7.222324 7.700586 6.401003 7.377691 26 C 4.705955 8.074575 9.035034 7.372614 8.335925 27 C 6.079833 9.159068 10.074876 8.703310 9.673065 28 C 6.767783 9.477804 9.962914 9.170803 10.148381 29 C 6.299487 8.770667 8.776518 8.418855 9.386809 30 C 4.984065 7.632288 7.567211 7.035194 8.002601 31 C 8.197363 10.733994 11.217548 10.596912 11.574354 32 H 7.352283 6.868525 5.485457 4.584075 3.633109 33 H 7.406729 7.254328 2.735702 4.923194 4.572996 34 H 3.018475 2.587208 4.481340 2.440279 2.839538 35 H 6.314367 2.662943 4.490356 6.025956 6.370102 36 H 3.733950 5.618712 3.033485 3.327418 4.060832 37 H 2.444732 6.687268 8.098347 5.282487 6.154232 38 H 4.431812 8.064409 9.374446 7.234021 8.165299 39 H 6.775804 9.904611 11.088146 9.497675 10.454976 40 H 7.123201 9.259441 8.916160 9.031135 9.981121 41 H 4.918430 7.234694 6.644670 6.581606 7.521523 42 H 5.268047 6.497221 2.224174 3.351870 3.512550 43 H 4.666666 6.967958 3.798742 2.601671 2.691111 6 7 8 9 10 6 N 0.000000 7 N 2.247697 0.000000 8 N 2.184454 1.354963 0.000000 9 N 8.198868 6.630930 6.149824 0.000000 10 N 15.700116 14.237585 13.665368 7.611683 0.000000 11 C 1.353751 1.319053 2.091524 7.831743 15.432707 12 C 1.321245 2.197928 1.339615 7.201689 14.603719 13 C 3.608998 2.433219 1.453651 4.892018 12.323642 14 C 4.483552 2.890683 2.442605 3.775099 11.368550 15 C 4.966219 3.797136 3.315518 3.604633 10.971919 16 C 5.589358 4.291935 4.232842 4.025274 11.128578 17 C 6.172773 5.239950 5.158395 4.838089 11.388904 18 C 6.438267 5.904018 5.525120 5.124146 11.270084 19 C 5.692636 5.402245 4.756019 5.071380 11.461302 20 C 4.804557 4.317507 3.554441 4.523364 11.463831 21 C 5.794153 4.354013 3.769357 2.409232 9.945453 22 C 7.091484 5.402494 5.044921 1.299074 8.870302 23 C 9.187613 7.247245 7.169110 2.303115 7.766470 24 C 9.310906 7.570454 7.251908 1.377643 6.860429 25 C 10.642091 8.983679 8.579317 2.458578 5.385981 26 C 11.818166 10.044617 9.751339 3.743054 4.826460 27 C 13.053189 11.344754 10.983284 4.878435 3.505869 28 C 13.234051 11.694692 11.183119 5.072195 2.591233 29 C 12.203764 10.806390 10.185579 4.219874 3.506352 30 C 10.876580 9.434443 8.846944 2.835705 4.827566 31 C 14.593153 13.099324 12.551097 6.472214 1.157515 32 H 2.150432 2.100010 3.132901 8.590124 16.197268 33 H 2.149096 3.226943 2.128966 7.346499 14.521970 34 H 5.902595 4.281316 4.497487 4.103907 11.205131 35 H 7.471550 6.985805 6.608258 5.579650 11.045656 36 H 6.048049 4.897303 4.045150 2.566372 9.704206 37 H 10.040665 8.017149 8.055513 3.346169 7.734721 38 H 11.857918 9.959938 9.808199 4.102885 5.626979 39 H 13.961055 12.182137 11.889650 5.843224 3.488254 40 H 12.523088 11.279913 10.554087 4.848465 3.489131 41 H 10.101863 8.807592 8.113258 2.457228 5.644255 42 H 3.934353 3.309058 2.068620 4.954392 12.123792 43 H 4.151141 2.777992 2.083208 5.078001 12.379160 11 12 13 14 15 11 C 0.000000 12 C 2.092748 0.000000 13 C 3.481910 2.538689 0.000000 14 C 4.071295 3.612181 1.516185 0.000000 15 C 4.722258 4.145145 2.695343 1.567205 0.000000 16 C 5.118847 5.058559 3.898334 2.589673 1.478775 17 C 5.839423 5.742322 4.984708 3.819959 2.449989 18 C 6.403561 5.875682 5.301248 4.367931 2.816757 19 C 5.878281 4.964138 4.502064 3.883013 2.436576 20 C 4.944530 3.922815 3.175404 2.671954 1.469146 21 C 5.501332 4.801043 2.594353 1.467664 1.580029 22 C 6.623630 6.177656 3.871073 2.617364 2.687284 23 C 8.503009 8.398074 6.064564 4.789628 4.902225 24 C 8.809299 8.383455 6.024472 4.833541 4.741085 25 C 10.211791 9.655944 7.301150 6.185316 5.973025 26 C 11.292829 10.882582 8.497579 7.339264 7.183928 27 C 12.585556 12.073017 9.695744 8.585184 8.357073 28 C 12.903714 12.176590 9.859187 8.844408 8.507782 29 C 11.978355 11.101727 8.856453 7.921190 7.520684 30 C 10.614373 9.798676 7.530004 6.553248 6.195214 31 C 14.300239 13.511981 11.215707 10.236863 9.863118 32 H 1.080584 3.137041 4.464574 4.892609 5.502456 33 H 3.150831 1.079888 2.879985 4.054605 4.431768 34 H 5.196015 5.483638 4.174701 2.766759 2.218721 35 H 7.460532 6.923185 6.344518 5.376323 3.812710 36 H 5.974479 4.904018 2.751088 2.175299 2.208758 37 H 9.268107 9.315535 7.002236 5.728845 5.881697 38 H 11.218120 11.003282 8.615455 7.403992 7.354453 39 H 13.433265 13.013927 10.618927 9.482098 9.290489 40 H 12.408742 11.375647 9.226189 8.393759 7.920794 41 H 9.943155 8.983378 6.800717 5.919715 5.497682 42 H 4.148579 2.668218 1.085170 2.174611 2.906623 43 H 3.892747 3.180618 1.092739 2.117196 3.557229 16 17 18 19 20 16 C 0.000000 17 C 1.344164 0.000000 18 C 2.411872 1.446508 0.000000 19 C 2.771076 2.377385 1.348573 0.000000 20 C 2.436990 2.724381 2.345972 1.333032 0.000000 21 C 2.639084 3.742315 4.081796 3.660198 2.647870 22 C 3.118736 4.178465 4.709277 4.631893 3.880488 23 C 4.785141 5.669191 6.417140 6.695231 6.158173 24 C 4.862560 5.629203 6.077918 6.234955 5.775354 25 C 6.107769 6.700470 6.963390 7.139543 6.829264 26 C 7.159758 7.726288 8.099288 8.398393 8.121802 27 C 8.363851 8.828761 9.069178 9.363427 9.177679 28 C 8.658147 9.036376 9.054537 9.243038 9.131253 29 C 7.818683 8.183844 8.060091 8.121426 8.009441 30 C 6.516767 6.982978 6.955863 6.993557 6.780135 31 C 10.017462 10.323867 10.258620 10.449171 10.406727 32 H 5.666795 6.318778 7.008334 6.634391 5.801034 33 H 5.513923 6.104534 5.988661 4.900561 3.914202 34 H 1.081353 2.107905 3.394983 3.852250 3.427187 35 H 3.307176 2.182537 1.088614 2.160030 3.324055 36 H 3.477988 4.396447 4.401625 3.724051 2.719046 37 H 5.620449 6.454183 7.289361 7.668758 7.171316 38 H 7.198641 7.827373 8.381891 8.760194 8.431994 39 H 9.213259 9.671444 9.982688 10.343219 10.165875 40 H 8.320021 8.605736 8.304719 8.272280 8.228081 41 H 5.986897 6.440842 6.270091 6.159742 5.931809 42 H 4.304068 5.235843 5.257155 4.249782 2.949834 43 H 4.680895 5.870942 6.284308 5.534138 4.205152 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890025 2.424711 0.000000 24 C 3.615447 2.219660 1.365213 0.000000 25 C 4.864202 3.588311 2.539108 1.474587 0.000000 26 C 6.102761 4.727247 3.023876 2.507615 1.399413 27 C 7.283082 5.975568 4.406260 3.776905 2.419880 28 C 7.447240 6.307002 5.211593 4.269213 2.794748 29 C 6.478342 5.512537 4.953658 3.762245 2.420049 30 C 5.119860 4.128465 3.772844 2.484389 1.398588 31 C 8.822861 7.722961 6.621706 5.702920 4.228466 32 H 6.332655 7.343198 9.050991 9.479444 10.912416 33 H 5.011400 6.459063 8.787395 8.609933 9.786794 34 H 2.953267 3.074709 4.323625 4.699223 6.033970 35 H 4.926139 5.369103 6.842050 6.419324 7.125099 36 H 1.084762 2.125441 4.475144 3.907577 4.939355 37 H 4.931720 3.482969 1.079532 2.208752 2.944572 38 H 6.306983 4.852790 2.724412 2.737131 2.160522 39 H 8.228523 6.869606 5.064625 4.650261 3.402033 40 H 6.931847 6.144081 5.894665 4.629228 3.402367 41 H 4.457627 3.725877 4.038952 2.673771 2.143466 42 H 2.760069 4.148750 6.475631 6.207285 7.351609 43 H 3.057681 4.073226 6.035485 6.086886 7.360488 26 27 28 29 30 26 C 0.000000 27 C 1.383331 0.000000 28 C 2.406306 1.398472 0.000000 29 C 2.783403 2.420973 1.397440 0.000000 30 C 2.408939 2.783256 2.406185 1.384301 0.000000 31 C 3.716974 2.452494 1.433719 2.452604 3.717728 32 H 11.927193 13.248764 13.644622 12.776916 11.402404 33 H 11.074102 12.194617 12.176039 11.025054 9.777314 34 H 6.943432 8.219555 8.684573 7.985096 6.664456 35 H 8.197703 9.054448 8.971141 8.007409 7.029355 36 H 6.269363 7.328542 7.304416 6.206047 4.917104 37 H 2.911940 4.247546 5.289350 5.314850 4.315962 38 H 1.083666 2.128576 3.382016 3.866993 3.397435 39 H 2.144443 1.083714 2.155162 3.402787 3.866966 40 H 3.867240 3.402906 2.154078 1.083843 2.145739 41 H 3.386914 3.865734 3.390402 2.143816 1.082527 42 H 8.630401 9.739003 9.747930 8.642702 7.376896 43 H 8.483601 9.689908 9.916409 8.982247 7.668754 31 32 33 34 35 31 C 0.000000 32 H 15.055358 0.000000 33 H 13.462922 4.166236 0.000000 34 H 10.074735 5.610949 6.084982 0.000000 35 H 10.089427 8.031970 6.981531 4.187625 0.000000 36 H 8.618523 6.902189 4.883526 3.962314 5.180134 37 H 6.628684 9.736871 9.760037 5.033258 7.659082 38 H 4.579176 11.774132 11.294988 6.822632 8.532299 39 H 2.673530 14.053811 13.176440 8.989254 9.943776 40 H 2.673758 13.255623 11.198722 8.605941 8.195340 41 H 4.593679 10.783109 8.887847 6.281705 6.392264 42 H 11.050535 5.198555 2.576378 4.789100 6.246578 43 H 11.271938 4.796581 3.545893 4.769242 7.312473 36 37 38 39 40 36 H 0.000000 37 H 5.545705 0.000000 38 H 6.632085 2.243467 0.000000 39 H 8.331704 4.694019 2.450900 0.000000 40 H 6.515276 6.336625 4.950810 4.297772 0.000000 41 H 4.099587 4.789748 4.289822 4.949448 2.475459 42 H 2.495735 7.477383 8.879362 10.715016 8.890436 43 H 3.193791 6.906612 8.544829 10.572836 9.398452 41 42 43 41 H 0.000000 42 H 6.540275 0.000000 43 H 7.015407 1.774847 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201869 0.0637699 0.0616257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3736067971 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000566 -0.000321 0.000215 Rot= 1.000000 0.000004 -0.000004 -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= 35811075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3304 1210. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 3266 2664. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892534 A.U. after 8 cycles NFock= 8 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 0.000007915 0.000017969 -0.000009084 2 9 0.000015562 0.000018268 0.000002791 3 9 0.000008726 0.000010166 -0.000010483 4 8 -0.000007064 0.000029150 0.000048706 5 1 0.000013782 -0.000004992 -0.000027121 6 7 0.000013645 -0.000023402 0.000053012 7 7 -0.000007724 -0.000023964 0.000005720 8 7 0.000018473 -0.000017527 0.000030234 9 7 0.000003021 -0.000002962 -0.000003482 10 7 0.000010066 -0.000018696 -0.000033783 11 6 -0.000000626 0.000043091 -0.000026125 12 6 -0.000017469 0.000024979 -0.000058879 13 6 0.000013241 0.000003275 0.000001548 14 6 -0.000018988 -0.000047059 -0.000012264 15 6 0.000009660 0.000028311 -0.000018985 16 6 -0.000001773 -0.000027037 -0.000001008 17 6 -0.000016104 0.000001991 0.000008138 18 6 0.000005198 -0.000003838 -0.000012025 19 6 -0.000003165 0.000013043 0.000018516 20 6 -0.000012991 -0.000018899 0.000011195 21 6 -0.000001231 0.000007443 -0.000004289 22 6 -0.000000685 -0.000005687 0.000002047 23 6 -0.000008594 -0.000014178 0.000009169 24 6 0.000001368 0.000003044 -0.000006955 25 6 -0.000003124 -0.000012545 -0.000000451 26 6 -0.000010171 0.000004068 0.000015486 27 6 0.000006138 -0.000013243 -0.000023579 28 6 0.000001731 0.000009764 0.000004361 29 6 -0.000001064 -0.000022785 -0.000014641 30 6 0.000008340 0.000027405 0.000012330 31 6 -0.000012769 0.000021225 0.000035819 32 1 0.000000336 -0.000002772 0.000003919 33 1 0.000004513 -0.000002418 -0.000003896 34 1 0.000001188 0.000006003 0.000000257 35 1 -0.000005053 -0.000000237 -0.000006973 36 1 -0.000002216 -0.000003979 0.000005645 37 1 -0.000001013 0.000002186 0.000004076 38 1 -0.000003356 -0.000000507 -0.000004481 39 1 -0.000003705 0.000000003 0.000003395 40 1 0.000000674 0.000005036 0.000002871 41 1 -0.000001818 -0.000004417 -0.000000310 42 1 0.000002519 -0.000003649 -0.000001405 43 1 -0.000005391 -0.000001627 0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058879 RMS 0.000015862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039631 RMS 0.000007951 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= -1.61D-07 DEPred=-1.39D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 5.50D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00160 0.00435 0.00899 0.01077 0.01174 Eigenvalues --- 0.01447 0.01464 0.01556 0.01703 0.01790 Eigenvalues --- 0.01804 0.01850 0.01948 0.02057 0.02113 Eigenvalues --- 0.02118 0.02131 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02239 0.02330 Eigenvalues --- 0.02393 0.02439 0.02502 0.02522 0.02535 Eigenvalues --- 0.02612 0.02750 0.03030 0.03366 0.03553 Eigenvalues --- 0.04652 0.05307 0.05538 0.05799 0.06528 Eigenvalues --- 0.08536 0.08905 0.09253 0.11057 0.12541 Eigenvalues --- 0.13048 0.15829 0.15857 0.15953 0.15992 Eigenvalues --- 0.16000 0.16001 0.16007 0.16062 0.16115 Eigenvalues --- 0.16827 0.17749 0.17946 0.20423 0.21061 Eigenvalues --- 0.22033 0.22714 0.22945 0.23146 0.23378 Eigenvalues --- 0.23909 0.24178 0.24200 0.24694 0.24856 Eigenvalues --- 0.24992 0.25019 0.25774 0.25936 0.27341 Eigenvalues --- 0.29453 0.30167 0.30982 0.31307 0.32583 Eigenvalues --- 0.33235 0.33394 0.34491 0.34925 0.35005 Eigenvalues --- 0.35230 0.35279 0.35368 0.35436 0.35458 Eigenvalues --- 0.35475 0.35510 0.35661 0.35792 0.35840 Eigenvalues --- 0.35958 0.36058 0.36243 0.40356 0.42120 Eigenvalues --- 0.42201 0.42759 0.44463 0.46016 0.46468 Eigenvalues --- 0.46995 0.47865 0.48133 0.49158 0.49755 Eigenvalues --- 0.50377 0.51321 0.52235 0.52409 0.54500 Eigenvalues --- 0.55503 0.56308 0.57731 0.59654 0.61977 Eigenvalues --- 0.64483 0.65121 1.36954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.13538872D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99391 0.36371 -0.28313 -0.14212 -0.04363 RFO-DIIS coefs: 0.11126 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00060543 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29545 -0.00001 -0.00006 0.00002 -0.00005 3.29540 R2 3.24091 0.00001 -0.00001 0.00003 0.00002 3.24093 R3 2.54085 -0.00002 0.00016 -0.00013 0.00003 2.54088 R4 2.55801 0.00001 -0.00014 0.00011 -0.00003 2.55797 R5 1.85473 0.00003 -0.00003 0.00007 0.00004 1.85477 R6 2.60642 -0.00003 -0.00004 -0.00003 -0.00006 2.60635 R7 2.55822 -0.00003 0.00002 -0.00006 -0.00004 2.55817 R8 2.49679 -0.00004 0.00010 -0.00010 -0.00000 2.49679 R9 2.56051 0.00001 -0.00006 0.00007 0.00001 2.56052 R10 2.49265 0.00001 0.00001 0.00002 0.00002 2.49267 R11 2.53150 0.00003 -0.00009 0.00010 0.00001 2.53152 R12 2.74700 -0.00000 -0.00000 0.00000 -0.00000 2.74700 R13 2.45489 -0.00001 0.00002 -0.00002 0.00000 2.45490 R14 2.60337 0.00000 -0.00003 0.00000 -0.00003 2.60334 R15 2.18739 -0.00004 -0.00007 0.00001 -0.00006 2.18732 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 2.86517 0.00001 -0.00013 0.00011 -0.00002 2.86516 R19 2.05067 -0.00000 -0.00000 0.00000 -0.00000 2.05067 R20 2.06498 -0.00000 0.00004 -0.00003 0.00001 2.06499 R21 2.96159 0.00002 0.00022 -0.00004 0.00018 2.96177 R22 2.77348 -0.00001 -0.00002 0.00001 -0.00001 2.77348 R23 2.79448 0.00001 -0.00002 0.00002 0.00000 2.79448 R24 2.77628 -0.00000 0.00002 -0.00003 -0.00002 2.77627 R25 2.98582 0.00000 -0.00009 0.00005 -0.00004 2.98578 R26 2.54010 0.00001 -0.00003 0.00004 0.00001 2.54011 R27 2.04346 -0.00001 0.00001 -0.00002 -0.00001 2.04345 R28 2.73350 -0.00001 -0.00008 0.00002 -0.00006 2.73345 R29 2.54843 -0.00000 0.00004 -0.00002 0.00002 2.54846 R30 2.05718 0.00000 -0.00001 0.00001 0.00000 2.05719 R31 2.51907 0.00001 0.00009 -0.00004 0.00005 2.51911 R32 2.79167 -0.00000 -0.00001 0.00001 -0.00000 2.79167 R33 2.04990 -0.00000 0.00002 -0.00001 0.00001 2.04991 R34 2.57988 0.00000 -0.00001 0.00001 0.00001 2.57989 R35 2.04002 0.00000 0.00001 -0.00001 0.00000 2.04002 R36 2.78657 -0.00000 -0.00001 0.00001 0.00000 2.78657 R37 2.64451 0.00000 -0.00002 0.00002 -0.00000 2.64451 R38 2.64295 0.00001 -0.00007 0.00006 -0.00001 2.64294 R39 2.61412 -0.00002 0.00003 -0.00004 -0.00001 2.61411 R40 2.04783 0.00000 0.00002 -0.00001 0.00001 2.04784 R41 2.64273 0.00001 -0.00003 0.00003 -0.00000 2.64273 R42 2.04792 0.00000 -0.00000 0.00001 0.00001 2.04793 R43 2.64078 -0.00000 -0.00001 -0.00000 -0.00001 2.64077 R44 2.70934 0.00000 0.00002 0.00000 0.00002 2.70935 R45 2.61595 -0.00001 0.00005 -0.00005 0.00000 2.61595 R46 2.04817 0.00001 -0.00001 0.00002 0.00001 2.04817 R47 2.04568 -0.00000 0.00002 -0.00002 0.00000 2.04568 A1 1.55355 0.00001 -0.00000 -0.00001 -0.00001 1.55354 A2 1.86982 -0.00001 0.00009 -0.00006 0.00003 1.86985 A3 1.79670 0.00002 -0.00010 0.00011 0.00001 1.79672 A4 1.79613 -0.00001 -0.00009 0.00007 -0.00002 1.79611 A5 1.90780 -0.00001 0.00009 -0.00009 0.00000 1.90780 A6 2.09495 0.00000 -0.00001 0.00001 0.00000 2.09495 A7 2.28032 0.00001 -0.00010 0.00009 -0.00001 2.28031 A8 1.95494 -0.00000 0.00000 -0.00001 -0.00001 1.95493 A9 1.99797 0.00000 0.00009 -0.00008 0.00001 1.99798 A10 2.15928 0.00000 -0.00009 0.00008 -0.00000 2.15928 A11 2.12593 -0.00001 -0.00000 -0.00000 -0.00000 2.12593 A12 1.92614 -0.00001 -0.00000 -0.00001 -0.00001 1.92613 A13 2.21194 -0.00000 -0.00008 0.00003 -0.00005 2.21189 A14 2.14510 0.00001 0.00008 -0.00002 0.00006 2.14516 A15 1.93118 0.00000 -0.00003 0.00005 0.00002 1.93120 A16 1.88948 -0.00000 -0.00002 0.00002 -0.00000 1.88948 A17 1.90183 0.00000 -0.00003 0.00001 -0.00002 1.90181 A18 1.96128 0.00000 0.00001 0.00001 0.00001 1.96129 A19 1.87408 -0.00001 0.00011 -0.00011 0.00000 1.87408 A20 1.90521 0.00000 -0.00003 0.00003 -0.00001 1.90521 A21 1.97099 -0.00000 0.00006 -0.00003 0.00003 1.97102 A22 2.00549 0.00000 -0.00006 0.00006 -0.00000 2.00549 A23 2.00635 -0.00000 -0.00002 -0.00002 -0.00004 2.00632 A24 2.12721 0.00001 0.00004 0.00001 0.00005 2.12726 A25 2.10809 0.00000 -0.00000 -0.00001 -0.00002 2.10807 A26 2.03218 -0.00001 -0.00008 0.00000 -0.00007 2.03211 A27 2.15111 0.00002 -0.00003 0.00006 0.00003 2.15114 A28 1.94636 -0.00000 0.00000 0.00002 0.00003 1.94638 A29 2.08085 -0.00000 0.00010 -0.00006 0.00004 2.08090 A30 2.10313 0.00001 0.00002 -0.00004 -0.00002 2.10311 A31 2.10056 -0.00001 -0.00003 -0.00002 -0.00005 2.10051 A32 2.08272 0.00000 0.00004 -0.00000 0.00004 2.08275 A33 2.09982 0.00000 -0.00001 0.00002 0.00001 2.09983 A34 2.10765 0.00001 -0.00011 0.00008 -0.00003 2.10762 A35 2.07261 -0.00002 0.00001 -0.00006 -0.00005 2.07256 A36 2.08658 0.00001 0.00011 -0.00002 0.00008 2.08666 A37 2.03334 0.00000 0.00003 0.00002 0.00005 2.03339 A38 2.06217 -0.00001 0.00006 -0.00008 -0.00001 2.06216 A39 2.17250 0.00001 -0.00010 0.00007 -0.00003 2.17247 A40 2.13019 -0.00000 -0.00007 0.00001 -0.00007 2.13012 A41 2.05391 0.00001 0.00003 -0.00001 0.00001 2.05392 A42 2.11437 -0.00001 -0.00006 0.00001 -0.00005 2.11432 A43 2.10716 0.00000 0.00004 0.00001 0.00005 2.10720 A44 2.18927 -0.00002 0.00002 -0.00004 -0.00002 2.18925 A45 2.02645 0.00001 -0.00006 0.00006 -0.00001 2.02644 A46 2.14677 -0.00001 0.00005 0.00001 0.00005 2.14683 A47 1.93013 0.00001 -0.00009 0.00007 -0.00002 1.93010 A48 1.94060 0.00000 0.00001 -0.00004 -0.00003 1.94057 A49 1.98895 0.00000 0.00001 0.00001 0.00002 1.98897 A50 2.19494 -0.00001 0.00002 -0.00002 0.00000 2.19495 A51 2.09901 0.00001 -0.00003 0.00000 -0.00002 2.09898 A52 1.93391 -0.00001 0.00001 -0.00001 -0.00001 1.93391 A53 2.10022 0.00001 -0.00011 0.00009 -0.00002 2.10020 A54 2.24904 0.00000 0.00010 -0.00007 0.00002 2.24906 A55 1.99337 0.00000 -0.00001 0.00001 -0.00000 1.99336 A56 2.07766 0.00000 0.00000 -0.00001 -0.00001 2.07765 A57 2.21216 -0.00001 0.00001 -0.00000 0.00001 2.21217 A58 2.12028 -0.00000 0.00000 0.00000 0.00001 2.12029 A59 2.08864 0.00000 0.00001 -0.00001 -0.00000 2.08863 A60 2.07427 0.00000 -0.00001 0.00001 -0.00000 2.07426 A61 2.10877 -0.00000 0.00001 -0.00000 0.00000 2.10878 A62 2.10152 -0.00000 0.00000 -0.00001 -0.00001 2.10150 A63 2.07289 0.00000 -0.00001 0.00002 0.00001 2.07290 A64 2.09035 0.00000 0.00001 0.00000 0.00001 2.09036 A65 2.09881 0.00000 -0.00001 0.00003 0.00001 2.09883 A66 2.09402 -0.00000 0.00000 -0.00003 -0.00002 2.09400 A67 2.09388 -0.00000 -0.00002 -0.00001 -0.00003 2.09386 A68 2.09394 0.00000 0.00003 -0.00001 0.00002 2.09396 A69 2.09536 0.00000 -0.00001 0.00002 0.00001 2.09537 A70 2.09026 0.00001 -0.00001 0.00003 0.00002 2.09028 A71 2.09359 -0.00000 0.00001 -0.00003 -0.00002 2.09357 A72 2.09934 -0.00000 -0.00001 0.00000 -0.00000 2.09933 A73 2.10884 -0.00001 0.00002 -0.00003 -0.00001 2.10883 A74 2.07638 -0.00000 0.00002 -0.00003 -0.00001 2.07638 A75 2.09796 0.00001 -0.00004 0.00006 0.00002 2.09798 A76 3.14158 -0.00001 -0.00003 -0.00006 -0.00009 3.14149 A77 3.14178 0.00000 0.00008 -0.00006 0.00003 3.14181 D1 0.00926 0.00000 0.00005 0.00001 0.00006 0.00932 D2 3.12534 0.00000 0.00006 0.00001 0.00007 3.12541 D3 -0.00800 -0.00000 -0.00004 -0.00001 -0.00005 -0.00806 D4 3.13889 0.00000 0.00007 -0.00001 0.00006 3.13895 D5 -0.81341 -0.00000 0.00040 -0.00013 0.00027 -0.81314 D6 1.73412 0.00001 0.00047 -0.00007 0.00039 1.73451 D7 2.95515 0.00000 0.00034 -0.00003 0.00031 2.95547 D8 -0.00805 -0.00001 0.00005 -0.00026 -0.00021 -0.00826 D9 3.13397 -0.00000 -0.00003 -0.00000 -0.00003 3.13394 D10 0.00753 0.00001 0.00005 0.00022 0.00028 0.00781 D11 -3.13150 0.00000 -0.00005 0.00005 -0.00000 -3.13150 D12 -0.00013 0.00000 0.00016 -0.00003 0.00013 -0.00001 D13 3.12697 -0.00000 -0.00044 0.00012 -0.00032 3.12665 D14 0.00518 0.00001 -0.00013 0.00018 0.00005 0.00523 D15 -3.13684 -0.00000 -0.00005 -0.00007 -0.00012 -3.13695 D16 -0.00493 -0.00001 -0.00014 -0.00013 -0.00027 -0.00519 D17 3.13422 0.00000 -0.00004 0.00004 0.00000 3.13422 D18 -3.12998 -0.00000 0.00054 -0.00030 0.00024 -3.12974 D19 0.00916 0.00001 0.00064 -0.00013 0.00051 0.00967 D20 -0.87139 0.00000 0.00009 -0.00013 -0.00005 -0.87144 D21 -3.02774 0.00000 0.00011 -0.00018 -0.00007 -3.02781 D22 1.18530 0.00000 0.00018 -0.00023 -0.00005 1.18525 D23 2.25218 -0.00000 -0.00066 0.00006 -0.00060 2.25158 D24 0.09583 -0.00000 -0.00063 0.00001 -0.00063 0.09520 D25 -1.97432 -0.00000 -0.00056 -0.00004 -0.00060 -1.97492 D26 -0.00780 -0.00000 -0.00004 -0.00002 -0.00005 -0.00785 D27 -3.12542 -0.00000 -0.00005 -0.00001 -0.00006 -3.12548 D28 0.00141 0.00000 0.00000 0.00001 0.00001 0.00142 D29 -3.14019 -0.00000 -0.00000 -0.00001 -0.00002 -3.14021 D30 1.14945 0.00000 -0.00012 0.00004 -0.00008 1.14937 D31 -1.35131 -0.00000 -0.00016 -0.00004 -0.00019 -1.35150 D32 -2.65981 -0.00000 -0.00006 -0.00007 -0.00014 -2.65995 D33 -3.01936 0.00001 -0.00016 0.00010 -0.00006 -3.01943 D34 0.76306 -0.00000 -0.00020 0.00003 -0.00018 0.76288 D35 -0.54544 -0.00000 -0.00011 -0.00001 -0.00012 -0.54556 D36 -0.92413 0.00000 -0.00013 0.00007 -0.00007 -0.92420 D37 2.85829 -0.00000 -0.00017 -0.00001 -0.00018 2.85811 D38 1.54979 -0.00000 -0.00007 -0.00004 -0.00012 1.54967 D39 -0.03860 -0.00000 -0.00018 0.00003 -0.00015 -0.03875 D40 -2.56347 -0.00001 0.00001 -0.00013 -0.00012 -2.56359 D41 2.45061 0.00000 -0.00010 0.00008 -0.00002 2.45058 D42 -0.07426 -0.00000 0.00009 -0.00009 0.00000 -0.07426 D43 0.10001 0.00000 0.00021 -0.00008 0.00013 0.10013 D44 2.67314 -0.00000 0.00013 -0.00013 -0.00000 2.67314 D45 -2.36137 0.00001 0.00012 0.00003 0.00016 -2.36122 D46 0.21176 0.00000 0.00004 -0.00001 0.00003 0.21179 D47 -2.85443 -0.00001 0.00026 -0.00014 0.00013 -2.85430 D48 0.30153 -0.00001 0.00015 -0.00003 0.00012 0.30165 D49 -0.25959 0.00000 0.00009 0.00002 0.00011 -0.25948 D50 2.89636 0.00000 -0.00003 0.00013 0.00010 2.89647 D51 2.31912 0.00000 0.00030 -0.00013 0.00017 2.31929 D52 -0.80812 0.00000 0.00018 -0.00001 0.00017 -0.80795 D53 0.03431 0.00000 -0.00033 0.00016 -0.00017 0.03413 D54 3.04400 0.00000 -0.00023 0.00014 -0.00009 3.04391 D55 -2.51689 -0.00000 -0.00013 0.00001 -0.00012 -2.51701 D56 0.49280 -0.00000 -0.00002 -0.00001 -0.00003 0.49277 D57 1.19574 0.00000 -0.00037 0.00016 -0.00021 1.19553 D58 -2.07776 0.00000 -0.00026 0.00014 -0.00012 -2.07788 D59 -0.21373 0.00000 -0.00023 0.00010 -0.00013 -0.21386 D60 -2.56599 -0.00000 -0.00018 0.00007 -0.00011 -2.56610 D61 2.31384 -0.00000 -0.00000 -0.00004 -0.00004 2.31380 D62 -0.03843 -0.00000 0.00005 -0.00007 -0.00002 -0.03845 D63 3.13343 -0.00000 -0.00001 0.00001 -0.00000 3.13343 D64 -0.20387 -0.00000 0.00001 0.00000 0.00001 -0.20385 D65 -0.02267 -0.00000 0.00011 -0.00010 0.00001 -0.02266 D66 2.92322 -0.00000 0.00013 -0.00011 0.00002 2.92324 D67 -2.84750 -0.00000 -0.00018 -0.00001 -0.00019 -2.84769 D68 0.47192 -0.00000 -0.00015 -0.00009 -0.00024 0.47168 D69 0.48587 -0.00001 -0.00019 -0.00002 -0.00021 0.48566 D70 -2.47790 -0.00001 -0.00016 -0.00009 -0.00025 -2.47816 D71 -0.25871 0.00001 0.00028 0.00002 0.00030 -0.25841 D72 2.69255 0.00001 0.00027 0.00008 0.00035 2.69290 D73 2.76475 -0.00000 -0.00005 -0.00003 -0.00008 2.76468 D74 -0.24034 -0.00001 -0.00016 -0.00001 -0.00017 -0.24051 D75 -0.09183 -0.00000 -0.00012 -0.00017 -0.00029 -0.09212 D76 3.02276 -0.00000 -0.00010 -0.00018 -0.00028 3.02248 D77 1.24659 -0.00000 0.00007 -0.00022 -0.00015 1.24644 D78 -1.92200 -0.00000 0.00009 -0.00023 -0.00014 -1.92215 D79 -2.68838 -0.00000 -0.00002 -0.00015 -0.00017 -2.68855 D80 0.42622 -0.00000 -0.00000 -0.00016 -0.00016 0.42605 D81 0.00559 0.00000 0.00003 0.00000 0.00003 0.00562 D82 -3.13600 0.00000 0.00004 0.00003 0.00007 -3.13593 D83 3.14131 -0.00000 -0.00010 0.00000 -0.00009 3.14121 D84 -0.00028 -0.00000 -0.00009 0.00003 -0.00006 -0.00034 D85 -3.13118 -0.00001 -0.00049 -0.00024 -0.00074 -3.13191 D86 0.01045 -0.00001 -0.00048 -0.00026 -0.00074 0.00971 D87 0.01041 -0.00001 -0.00050 -0.00027 -0.00077 0.00964 D88 -3.13115 -0.00001 -0.00049 -0.00029 -0.00077 -3.13192 D89 -3.14086 -0.00000 -0.00001 -0.00004 -0.00005 -3.14091 D90 0.00157 -0.00000 -0.00004 -0.00006 -0.00010 0.00147 D91 0.00070 -0.00000 -0.00003 -0.00002 -0.00005 0.00065 D92 -3.14006 -0.00000 -0.00005 -0.00004 -0.00010 -3.14015 D93 3.14124 0.00000 0.00000 0.00004 0.00004 3.14128 D94 -0.00034 0.00000 0.00001 0.00003 0.00004 -0.00030 D95 -0.00032 0.00000 0.00001 0.00002 0.00004 -0.00028 D96 3.14129 0.00000 0.00002 0.00001 0.00004 3.14133 D97 -0.00054 0.00000 0.00002 0.00001 0.00003 -0.00052 D98 3.14153 -0.00000 0.00001 -0.00001 0.00000 3.14153 D99 3.14022 0.00000 0.00005 0.00002 0.00007 3.14030 D100 -0.00089 0.00000 0.00003 0.00001 0.00005 -0.00085 D101 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 D102 -3.14124 0.00000 -0.00001 0.00002 0.00000 -3.14123 D103 3.14112 0.00000 0.00001 0.00002 0.00004 3.14116 D104 -0.00012 0.00000 -0.00000 0.00003 0.00003 -0.00009 D105 0.00037 -0.00000 -0.00001 -0.00001 -0.00002 0.00035 D106 -3.14147 -0.00000 -0.00000 -0.00001 -0.00002 -3.14149 D107 -3.14158 -0.00000 0.00000 -0.00002 -0.00001 -3.14159 D108 -0.00024 -0.00000 0.00001 -0.00002 -0.00001 -0.00024 D109 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D110 3.14137 -0.00000 -0.00001 0.00001 -0.00000 3.14137 D111 -3.14155 -0.00000 -0.00000 -0.00000 -0.00001 -3.14156 D112 0.00003 -0.00000 -0.00001 0.00001 -0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.003302 0.000006 NO RMS Displacement 0.000605 0.000004 NO Predicted change in Energy=-4.751553D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728910 5.277151 7.316844 2 9 0 -1.124700 7.885016 3.772774 3 9 0 3.835541 9.717343 3.956681 4 8 0 3.137206 5.677689 4.876584 5 1 0 3.374875 5.429689 3.957151 6 7 0 5.321516 7.402951 0.969881 7 7 0 4.496063 5.999632 2.519542 8 7 0 4.997752 7.111006 3.110386 9 7 0 2.016753 7.546970 8.471664 10 7 0 -0.448125 9.373643 15.437666 11 6 0 4.710597 6.224975 1.237696 12 6 0 5.480015 7.933594 2.169454 13 6 0 4.933554 7.258926 4.555065 14 6 0 3.529399 6.987406 5.058469 15 6 0 2.381396 8.045437 4.920273 16 6 0 1.044166 7.523224 4.565471 17 6 0 0.090980 8.352500 4.106644 18 6 0 0.285297 9.782952 4.197991 19 6 0 1.561377 10.219001 4.185208 20 6 0 2.591788 9.396985 4.384162 21 6 0 3.038837 7.615169 6.291063 22 6 0 2.289020 6.927971 7.362472 23 6 0 1.086480 5.482794 8.893646 24 6 0 1.331959 6.743418 9.356664 25 6 0 0.942191 7.292988 10.668329 26 6 0 0.255674 6.518663 11.610385 27 6 0 -0.104067 7.048394 12.836584 28 6 0 0.221021 8.373649 13.142755 29 6 0 0.906923 9.157300 12.210954 30 6 0 1.261519 8.616854 10.986831 31 6 0 -0.149288 8.927043 14.412478 32 1 0 4.416356 5.515450 0.477655 33 1 0 5.926577 8.889683 2.398870 34 1 0 0.836412 6.469528 4.691479 35 1 0 -0.575652 10.403885 4.439433 36 1 0 3.646570 8.419457 6.691686 37 1 0 0.574786 4.668669 9.384321 38 1 0 -0.003306 5.489604 11.390596 39 1 0 -0.635631 6.440428 13.559262 40 1 0 1.158822 10.184342 12.448559 41 1 0 1.792776 9.217538 10.259637 42 1 0 5.278393 8.255649 4.810447 43 1 0 5.594266 6.521429 5.017287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.244472 0.000000 3 F 5.953478 5.291053 0.000000 4 O 2.845804 4.924889 4.201512 0.000000 5 H 3.744330 5.129211 4.312330 0.981502 0.000000 6 N 7.596696 7.045730 4.060235 4.796881 4.075164 7 N 5.585089 6.059558 4.040177 2.739669 1.910135 8 N 5.634061 6.206631 2.976566 2.938619 2.485471 9 N 2.562917 5.662382 5.329502 4.204073 5.167997 10 N 9.352458 11.778941 12.258913 11.749516 12.726834 11 C 6.837022 6.575184 4.511678 4.002073 3.132422 12 C 6.900950 6.796709 3.013343 4.231597 3.727870 13 C 4.671681 6.140554 2.758171 2.414653 2.476507 14 C 3.356635 4.911146 2.959766 1.379223 1.913964 15 C 3.719233 3.692587 2.416262 2.485837 2.959178 16 C 3.617149 2.337358 3.602300 2.807776 3.191417 17 C 4.737718 1.344577 3.988362 4.126368 4.398765 18 C 5.666879 2.402304 3.559041 5.044508 5.343631 19 C 5.852956 3.582262 2.340023 4.856413 5.126236 20 C 5.130128 4.058587 1.353622 3.791190 4.066325 21 C 2.869576 4.873360 3.240866 2.400887 3.215025 22 C 1.743850 5.045330 4.666020 2.908997 3.875582 23 C 1.715025 6.073164 7.061330 4.514449 5.441374 24 C 2.543301 6.206307 6.653719 4.946293 5.920653 25 C 3.989359 7.222965 7.700338 6.400906 7.377652 26 C 4.705983 8.074683 9.034722 7.372554 8.335902 27 C 6.079855 9.159382 10.074546 8.703234 9.673033 28 C 6.767811 9.478727 9.962642 9.170710 10.148350 29 C 6.299487 8.772062 8.776302 8.418719 9.386753 30 C 4.984063 7.633626 7.567013 7.035056 8.002543 31 C 8.197400 10.735016 11.217270 10.596822 11.574329 32 H 7.352119 6.868475 5.486062 4.584007 3.633033 33 H 7.406569 7.253790 2.735731 4.923064 4.572852 34 H 3.018419 2.587197 4.481407 2.440271 2.839770 35 H 6.314579 2.662815 4.490325 6.026055 6.370391 36 H 3.733943 5.618781 3.033229 3.327362 4.060814 37 H 2.444732 6.687497 8.098205 5.282406 6.154171 38 H 4.431836 8.063916 9.374094 7.233986 8.165280 39 H 6.775843 9.904613 11.087791 9.497629 10.454964 40 H 7.123203 9.261242 8.915991 9.030987 9.981063 41 H 4.918411 7.236482 6.644543 6.581435 7.521447 42 H 5.268047 6.497210 2.224250 3.351856 3.512484 43 H 4.666601 6.967976 3.798930 2.601699 2.690999 6 7 8 9 10 6 N 0.000000 7 N 2.247694 0.000000 8 N 2.184449 1.354968 0.000000 9 N 8.198717 6.630911 6.149774 0.000000 10 N 15.699974 14.237516 13.665245 7.611671 0.000000 11 C 1.353727 1.319066 2.091526 7.831651 15.432617 12 C 1.321242 2.197938 1.339620 7.201494 14.603494 13 C 3.608990 2.433223 1.453651 4.891875 12.323372 14 C 4.483404 2.890724 2.442614 3.775065 11.368490 15 C 4.966155 3.797451 3.315745 3.604693 10.972050 16 C 5.589138 4.292173 4.232970 4.025522 11.129043 17 C 6.172474 5.240194 5.158512 4.838479 11.389707 18 C 6.438059 5.904342 5.525343 5.124631 11.271013 19 C 5.692725 5.402767 4.756422 5.071570 11.461699 20 C 4.804675 4.317994 3.554837 4.523372 11.463924 21 C 5.794018 4.354060 3.769381 2.409218 9.945425 22 C 7.091323 5.402482 5.044895 1.299075 8.870289 23 C 9.187415 7.247177 7.169046 2.303106 7.766460 24 C 9.310730 7.570404 7.251838 1.377630 6.860420 25 C 10.641921 8.983624 8.579230 2.458562 5.385970 26 C 11.817997 10.044586 9.751315 3.743045 4.826419 27 C 13.053019 11.344710 10.983232 4.878420 3.505822 28 C 13.233902 11.694639 11.183016 5.072193 2.591209 29 C 12.203610 10.806306 10.185408 4.219855 3.506370 30 C 10.876416 9.434358 8.846773 2.835683 4.827581 31 C 14.593012 13.099273 12.550988 6.472219 1.157482 32 H 2.150410 2.100021 3.132905 8.590073 16.197245 33 H 2.149066 3.226969 2.129006 7.346320 14.521750 34 H 5.902350 4.281490 4.497565 4.104130 11.205554 35 H 7.471278 6.986109 6.608498 5.580450 11.047117 36 H 6.047957 4.897344 4.045176 2.566293 9.704079 37 H 10.040446 8.017049 8.055427 3.346166 7.734734 38 H 11.857738 9.959922 9.808231 4.102872 5.626935 39 H 13.960894 12.182117 11.889646 5.843220 3.488167 40 H 12.522947 11.279820 10.553873 4.848450 3.489165 41 H 10.101698 8.807482 8.113022 2.457196 5.644288 42 H 3.934324 3.309063 2.068617 4.954295 12.123560 43 H 4.151261 2.777958 2.083195 5.077701 12.378607 11 12 13 14 15 11 C 0.000000 12 C 2.092740 0.000000 13 C 3.481912 2.538688 0.000000 14 C 4.071220 3.612005 1.516176 0.000000 15 C 4.722354 4.144991 2.695456 1.567302 0.000000 16 C 5.118814 5.058266 3.898371 2.589697 1.478775 17 C 5.839357 5.741941 4.984727 3.819971 2.449957 18 C 6.403579 5.875388 5.301368 4.368031 2.816787 19 C 5.878576 4.964078 4.502267 3.883156 2.436624 20 C 4.944821 3.922792 3.175589 2.672054 1.469137 21 C 5.501267 4.800875 2.594330 1.467660 1.580007 22 C 6.623528 6.177472 3.870997 2.617347 2.687303 23 C 8.502860 8.397877 6.064479 4.789603 4.902208 24 C 8.809179 8.383250 6.024333 4.833504 4.741111 25 C 10.211679 9.655729 7.300968 6.185270 5.973076 26 C 11.292709 10.882415 8.497534 7.339251 7.183824 27 C 12.585436 12.072829 9.695643 8.585154 8.357009 28 C 12.903624 12.176370 9.858954 8.844361 8.507888 29 C 11.978266 11.101457 8.856083 7.921102 7.520927 30 C 10.614277 9.798402 7.529636 6.553157 6.195464 31 C 14.300159 13.511759 11.215458 10.236818 9.863243 32 H 1.080586 3.137033 4.464581 4.892566 5.502613 33 H 3.150811 1.079887 2.880042 4.054452 4.431538 34 H 5.195934 5.483352 4.174725 2.766777 2.218741 35 H 7.460485 6.922878 6.344721 5.376521 3.812823 36 H 5.974439 4.903893 2.751056 2.175293 2.208724 37 H 9.267930 9.315327 7.002143 5.728812 5.881677 38 H 11.217978 11.003152 8.615542 7.404003 7.354194 39 H 13.433151 13.013777 10.618913 9.482096 9.290351 40 H 12.408672 11.375349 9.225719 8.393656 7.921155 41 H 9.943065 8.983056 6.800205 5.919586 5.498100 42 H 4.148564 2.668185 1.085169 2.174612 2.906689 43 H 3.892823 3.180789 1.092745 2.117193 3.557322 16 17 18 19 20 16 C 0.000000 17 C 1.344167 0.000000 18 C 2.411908 1.446478 0.000000 19 C 2.771159 2.377408 1.348586 0.000000 20 C 2.437004 2.724336 2.345961 1.333057 0.000000 21 C 2.639097 3.742353 4.081938 3.660253 2.647827 22 C 3.118846 4.178646 4.709540 4.631992 3.880468 23 C 4.785211 5.669358 6.417355 6.695265 6.158108 24 C 4.862761 5.629554 6.078337 6.235084 5.775324 25 C 6.108051 6.700958 6.963958 7.139734 6.829255 26 C 7.159726 7.726332 8.099386 8.398251 8.121605 27 C 8.363923 8.828963 9.069438 9.363373 9.177524 28 C 8.658555 9.037071 9.055334 9.243350 9.131303 29 C 7.819363 8.184943 8.061355 8.122076 8.009675 30 C 6.517448 6.984054 6.957093 6.994202 6.780373 31 C 10.017913 10.324633 10.259494 10.449526 10.406799 32 H 5.666839 6.318805 7.008432 6.634776 5.801393 33 H 5.513556 6.104035 5.988222 4.900312 3.914020 34 H 1.081349 2.107910 3.395003 3.852329 3.427214 35 H 3.307250 2.182505 1.088616 2.160025 3.324091 36 H 3.478007 4.396493 4.401795 3.724087 2.718970 37 H 5.620509 6.454344 7.289563 7.668790 7.171253 38 H 7.198273 7.826942 8.381510 8.759741 8.431623 39 H 9.213166 9.671399 9.982684 10.342985 10.165624 40 H 8.320923 8.607175 8.306385 8.273223 8.228476 41 H 5.987874 6.442338 6.271821 6.160776 5.932270 42 H 4.304084 5.235836 5.257259 4.249928 2.949951 43 H 4.680933 5.870966 6.284420 5.534310 4.205299 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890008 2.424692 0.000000 24 C 3.615425 2.219646 1.365218 0.000000 25 C 4.864174 3.588298 2.539118 1.474589 0.000000 26 C 6.102746 4.727240 3.023894 2.507621 1.399412 27 C 7.283057 5.975556 4.406275 3.776906 2.419878 28 C 7.447218 6.307002 5.211620 4.269229 2.794762 29 C 6.478297 5.512520 4.953661 3.762240 2.420039 30 C 5.119812 4.128446 3.772850 2.484385 1.398583 31 C 8.822843 7.722968 6.621743 5.702944 4.228489 32 H 6.332621 7.343124 9.050859 9.479357 10.912347 33 H 5.011246 6.458907 8.787238 8.609754 9.786597 34 H 2.953276 3.074808 4.323701 4.699418 6.034237 35 H 4.926460 5.369589 6.842502 6.420059 7.126056 36 H 1.084766 2.125424 4.475118 3.907510 4.939260 37 H 4.931700 3.482947 1.079533 2.208769 2.944608 38 H 6.306973 4.852777 2.724415 2.737127 2.160516 39 H 8.228514 6.869606 5.064651 4.650273 3.402039 40 H 6.931801 6.144069 5.894675 4.629227 3.402363 41 H 4.457559 3.725848 4.038948 2.673758 2.143459 42 H 2.760081 4.148724 6.475599 6.207196 7.351473 43 H 3.057611 4.073060 6.035317 6.086603 7.360121 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406310 1.398472 0.000000 29 C 2.783381 2.420950 1.397435 0.000000 30 C 2.408931 2.783250 2.406199 1.384303 0.000000 31 C 3.716990 2.452512 1.433727 2.452613 3.717749 32 H 11.927086 13.248670 13.644592 12.776912 11.402390 33 H 11.073973 12.194461 12.175825 11.024769 9.777028 34 H 6.943409 8.219630 8.684955 7.985712 6.665072 35 H 8.198086 9.055046 8.972422 8.009278 7.031152 36 H 6.269353 7.328496 7.304298 6.205835 4.916879 37 H 2.911988 4.247593 5.289409 5.314882 4.315994 38 H 1.083670 2.128581 3.382026 3.866975 3.397426 39 H 2.144450 1.083718 2.155150 3.402763 3.866964 40 H 3.867223 3.402885 2.154064 1.083847 2.145743 41 H 3.386906 3.865729 3.390418 2.143829 1.082528 42 H 8.630411 9.738954 9.747733 8.642351 7.376549 43 H 8.483485 9.689690 9.915932 8.981528 7.668048 31 32 33 34 35 31 C 0.000000 32 H 15.055344 0.000000 33 H 13.462701 4.166208 0.000000 34 H 10.075158 5.610933 6.084651 0.000000 35 H 10.090812 8.031975 6.981095 4.187675 0.000000 36 H 8.618400 6.902175 4.883422 3.962328 5.180518 37 H 6.628756 9.736704 9.759875 5.033320 7.659513 38 H 4.579200 11.773970 11.294919 6.822283 8.532081 39 H 2.673530 14.053704 13.176333 8.989178 9.944036 40 H 2.673749 13.255664 11.198386 8.606746 8.197725 41 H 4.593702 10.783126 8.887488 6.282561 6.394657 42 H 11.050317 5.198547 2.576401 4.789111 6.246793 43 H 11.271425 4.796637 3.546148 4.769278 7.312679 36 37 38 39 40 36 H 0.000000 37 H 5.545679 0.000000 38 H 6.632148 2.243494 0.000000 39 H 8.331710 4.694078 2.450920 0.000000 40 H 6.515005 6.336663 4.950797 4.297745 0.000000 41 H 4.099239 4.789769 4.289811 4.949447 2.475477 42 H 2.495745 7.477344 8.879511 10.715058 8.889965 43 H 3.193688 6.906438 8.544972 10.572772 9.397547 41 42 43 41 H 0.000000 42 H 6.539758 0.000000 43 H 7.014454 1.774846 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201579 0.0637690 0.0616262 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3587147362 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000240 -0.000181 0.000114 Rot= 1.000000 0.000003 -0.000005 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35811075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2269 1529. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2460 2403. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892538 A.U. after 7 cycles NFock= 7 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 -0.000002143 0.000014205 -0.000002461 2 9 0.000023406 0.000019552 0.000003363 3 9 0.000022214 0.000003593 -0.000011158 4 8 -0.000004452 0.000012704 0.000022138 5 1 0.000005881 0.000000510 -0.000012688 6 7 -0.000010228 0.000002251 0.000043027 7 7 -0.000003144 -0.000017942 -0.000001105 8 7 -0.000008201 0.000003460 0.000026012 9 7 0.000003001 0.000001588 -0.000008488 10 7 -0.000009881 0.000015908 0.000036177 11 6 0.000011651 0.000013629 -0.000015230 12 6 0.000016417 0.000006235 -0.000056054 13 6 0.000019670 0.000002062 -0.000004918 14 6 -0.000026561 -0.000021070 0.000006679 15 6 0.000015613 0.000009484 -0.000027398 16 6 0.000005064 -0.000010454 0.000001770 17 6 -0.000034345 -0.000014974 -0.000000290 18 6 0.000008626 0.000007804 -0.000002661 19 6 0.000005912 0.000006186 0.000008408 20 6 -0.000028506 -0.000017991 0.000015603 21 6 0.000006792 0.000007906 0.000000841 22 6 0.000005683 0.000003993 -0.000001895 23 6 -0.000004053 -0.000016847 0.000007968 24 6 -0.000005101 -0.000004389 -0.000002465 25 6 -0.000003934 -0.000014255 -0.000000923 26 6 -0.000009646 -0.000001505 0.000011320 27 6 0.000000371 -0.000015044 -0.000012852 28 6 0.000002971 0.000011509 0.000001102 29 6 0.000002845 -0.000011257 -0.000014315 30 6 0.000007442 0.000028546 0.000014119 31 6 0.000007417 -0.000019881 -0.000037924 32 1 -0.000001680 -0.000001857 0.000005295 33 1 0.000001709 -0.000002369 0.000002879 34 1 0.000001991 0.000003833 0.000000563 35 1 -0.000004974 -0.000003082 -0.000003901 36 1 -0.000002795 -0.000005430 0.000004501 37 1 -0.000000721 0.000003748 0.000005131 38 1 -0.000002948 0.000001954 -0.000002390 39 1 -0.000002350 -0.000000381 0.000000159 40 1 0.000000794 0.000002729 0.000001002 41 1 -0.000002209 -0.000003939 0.000001421 42 1 0.000001001 -0.000002013 -0.000000846 43 1 -0.000008597 0.000001290 0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056054 RMS 0.000013223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040836 RMS 0.000006443 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= -4.40D-08 DEPred=-4.75D-08 R= 9.26D-01 Trust test= 9.26D-01 RLast= 2.40D-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 0.00383 0.00782 0.01075 0.01165 Eigenvalues --- 0.01448 0.01486 0.01575 0.01700 0.01803 Eigenvalues --- 0.01813 0.01849 0.01949 0.02062 0.02110 Eigenvalues --- 0.02118 0.02127 0.02171 0.02177 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02239 0.02334 Eigenvalues --- 0.02388 0.02421 0.02496 0.02515 0.02536 Eigenvalues --- 0.02609 0.02921 0.03380 0.03433 0.03911 Eigenvalues --- 0.04744 0.05492 0.05674 0.05987 0.06553 Eigenvalues --- 0.08553 0.08980 0.09260 0.11051 0.12607 Eigenvalues --- 0.13102 0.15743 0.15856 0.15941 0.15994 Eigenvalues --- 0.16000 0.16000 0.16007 0.16086 0.16210 Eigenvalues --- 0.16741 0.17760 0.17889 0.20388 0.21089 Eigenvalues --- 0.22021 0.22769 0.22919 0.23179 0.23389 Eigenvalues --- 0.23867 0.24159 0.24347 0.24638 0.24907 Eigenvalues --- 0.24995 0.25028 0.25721 0.25958 0.27407 Eigenvalues --- 0.29593 0.30306 0.31091 0.31253 0.32560 Eigenvalues --- 0.33203 0.33288 0.34516 0.34961 0.34999 Eigenvalues --- 0.35241 0.35283 0.35387 0.35450 0.35473 Eigenvalues --- 0.35486 0.35575 0.35687 0.35787 0.35822 Eigenvalues --- 0.35960 0.36069 0.36272 0.40372 0.42164 Eigenvalues --- 0.42749 0.43779 0.44287 0.46009 0.46512 Eigenvalues --- 0.47021 0.47756 0.48090 0.49163 0.49762 Eigenvalues --- 0.50251 0.51306 0.52263 0.53099 0.53673 Eigenvalues --- 0.55322 0.55858 0.56433 0.58747 0.60585 Eigenvalues --- 0.64397 0.65150 1.50478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.12290173D-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: 1.92933 -0.95828 0.02895 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00076740 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29540 -0.00000 -0.00004 0.00001 -0.00003 3.29536 R2 3.24093 0.00000 0.00002 0.00000 0.00002 3.24095 R3 2.54088 -0.00003 0.00003 -0.00005 -0.00002 2.54086 R4 2.55797 0.00002 -0.00003 0.00004 0.00001 2.55799 R5 1.85477 0.00001 0.00004 0.00001 0.00005 1.85482 R6 2.60635 -0.00001 -0.00006 -0.00000 -0.00006 2.60629 R7 2.55817 -0.00001 -0.00004 -0.00000 -0.00004 2.55813 R8 2.49679 -0.00003 -0.00001 -0.00004 -0.00005 2.49674 R9 2.56052 0.00001 0.00001 0.00001 0.00002 2.56054 R10 2.49267 0.00000 0.00002 -0.00000 0.00002 2.49269 R11 2.53152 0.00003 0.00001 0.00004 0.00005 2.53156 R12 2.74700 -0.00000 -0.00000 -0.00001 -0.00002 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45489 R14 2.60334 0.00001 -0.00002 0.00002 0.00000 2.60334 R15 2.18732 0.00004 -0.00005 0.00003 -0.00002 2.18730 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 2.86516 0.00002 -0.00001 0.00003 0.00002 2.86518 R19 2.05067 -0.00000 -0.00000 0.00000 -0.00000 2.05067 R20 2.06499 -0.00001 0.00001 -0.00001 -0.00000 2.06499 R21 2.96177 -0.00000 0.00016 -0.00009 0.00007 2.96184 R22 2.77348 -0.00001 -0.00001 -0.00000 -0.00001 2.77346 R23 2.79448 0.00000 0.00000 0.00001 0.00002 2.79450 R24 2.77627 -0.00001 -0.00001 -0.00003 -0.00004 2.77623 R25 2.98578 0.00001 -0.00003 0.00004 0.00001 2.98579 R26 2.54011 0.00001 0.00000 0.00001 0.00001 2.54012 R27 2.04345 -0.00000 -0.00001 -0.00000 -0.00001 2.04344 R28 2.73345 0.00000 -0.00005 0.00003 -0.00001 2.73343 R29 2.54846 0.00000 0.00002 -0.00001 0.00001 2.54847 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51911 -0.00000 0.00004 -0.00002 0.00002 2.51913 R32 2.79167 -0.00000 -0.00000 0.00000 -0.00000 2.79167 R33 2.04991 -0.00000 0.00001 -0.00001 -0.00000 2.04991 R34 2.57989 -0.00000 0.00001 -0.00000 0.00000 2.57989 R35 2.04002 -0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64294 0.00002 -0.00001 0.00003 0.00002 2.64296 R39 2.61411 -0.00001 -0.00001 -0.00001 -0.00002 2.61409 R40 2.04784 -0.00000 0.00001 -0.00000 0.00000 2.04784 R41 2.64273 0.00001 -0.00000 0.00001 0.00001 2.64274 R42 2.04793 0.00000 0.00001 -0.00000 0.00001 2.04794 R43 2.64077 0.00000 -0.00001 0.00000 -0.00000 2.64076 R44 2.70935 -0.00000 0.00001 -0.00001 0.00000 2.70936 R45 2.61595 -0.00002 0.00000 -0.00002 -0.00002 2.61594 R46 2.04817 0.00000 0.00001 0.00000 0.00001 2.04819 R47 2.04568 -0.00000 0.00000 -0.00001 -0.00000 2.04568 A1 1.55354 0.00001 -0.00001 0.00003 0.00002 1.55357 A2 1.86985 -0.00001 0.00002 -0.00004 -0.00001 1.86984 A3 1.79672 0.00002 0.00001 0.00002 0.00003 1.79675 A4 1.79611 -0.00001 -0.00001 -0.00002 -0.00003 1.79608 A5 1.90780 -0.00001 0.00000 0.00000 0.00000 1.90781 A6 2.09495 -0.00000 -0.00000 -0.00002 -0.00002 2.09492 A7 2.28031 0.00001 -0.00001 0.00002 0.00002 2.28033 A8 1.95493 -0.00000 -0.00000 0.00001 0.00000 1.95493 A9 1.99798 0.00000 0.00001 0.00001 0.00001 1.99799 A10 2.15928 0.00001 -0.00000 0.00002 0.00002 2.15930 A11 2.12593 -0.00001 -0.00000 -0.00003 -0.00004 2.12589 A12 1.92613 -0.00000 -0.00001 -0.00001 -0.00002 1.92611 A13 2.21189 0.00000 -0.00004 0.00003 -0.00001 2.21188 A14 2.14516 0.00000 0.00005 -0.00002 0.00003 2.14519 A15 1.93120 0.00000 0.00001 -0.00001 0.00001 1.93120 A16 1.88948 -0.00000 -0.00000 -0.00001 -0.00001 1.88947 A17 1.90181 0.00000 -0.00002 0.00002 -0.00000 1.90181 A18 1.96129 0.00000 0.00001 -0.00000 0.00001 1.96130 A19 1.87408 -0.00000 0.00000 -0.00002 -0.00002 1.87406 A20 1.90521 0.00000 -0.00001 0.00002 0.00001 1.90522 A21 1.97102 0.00001 0.00002 0.00001 0.00003 1.97105 A22 2.00549 -0.00000 0.00000 0.00001 0.00001 2.00550 A23 2.00632 -0.00000 -0.00003 0.00001 -0.00002 2.00629 A24 2.12726 -0.00000 0.00004 -0.00005 -0.00000 2.12726 A25 2.10807 -0.00000 -0.00002 -0.00002 -0.00003 2.10804 A26 2.03211 -0.00000 -0.00006 0.00005 -0.00001 2.03210 A27 2.15114 0.00000 0.00003 -0.00000 0.00003 2.15117 A28 1.94638 0.00000 0.00002 -0.00000 0.00002 1.94640 A29 2.08090 -0.00000 0.00003 -0.00004 -0.00001 2.08089 A30 2.10311 0.00000 -0.00002 -0.00000 -0.00002 2.10309 A31 2.10051 -0.00000 -0.00004 -0.00000 -0.00005 2.10046 A32 2.08275 -0.00000 0.00003 -0.00001 0.00002 2.08278 A33 2.09983 0.00000 0.00001 0.00001 0.00003 2.09986 A34 2.10762 0.00001 -0.00003 0.00005 0.00002 2.10764 A35 2.07256 -0.00001 -0.00004 -0.00001 -0.00006 2.07250 A36 2.08666 -0.00000 0.00007 -0.00002 0.00005 2.08672 A37 2.03339 0.00000 0.00004 -0.00001 0.00004 2.03343 A38 2.06216 -0.00001 -0.00001 -0.00004 -0.00005 2.06211 A39 2.17247 0.00001 -0.00003 0.00005 0.00002 2.17249 A40 2.13012 -0.00000 -0.00006 0.00001 -0.00004 2.13008 A41 2.05392 -0.00000 0.00001 -0.00002 -0.00000 2.05392 A42 2.11432 -0.00000 -0.00004 0.00001 -0.00003 2.11429 A43 2.10720 0.00001 0.00004 -0.00001 0.00003 2.10723 A44 2.18925 -0.00000 -0.00002 -0.00002 -0.00004 2.18921 A45 2.02644 0.00001 -0.00001 0.00002 0.00002 2.02646 A46 2.14683 0.00000 0.00005 0.00000 0.00005 2.14688 A47 1.93010 0.00000 -0.00002 0.00005 0.00003 1.93013 A48 1.94057 -0.00000 -0.00003 -0.00001 -0.00004 1.94054 A49 1.98897 -0.00001 0.00002 -0.00002 -0.00001 1.98897 A50 2.19495 -0.00001 0.00000 -0.00000 -0.00000 2.19495 A51 2.09898 0.00001 -0.00002 0.00003 0.00001 2.09899 A52 1.93391 -0.00001 -0.00001 -0.00003 -0.00003 1.93387 A53 2.10020 0.00001 -0.00001 0.00005 0.00004 2.10024 A54 2.24906 -0.00000 0.00002 -0.00002 -0.00000 2.24906 A55 1.99336 0.00001 -0.00000 0.00002 0.00002 1.99338 A56 2.07765 0.00000 -0.00001 0.00001 -0.00000 2.07765 A57 2.21217 -0.00001 0.00001 -0.00002 -0.00002 2.21215 A58 2.12029 -0.00001 0.00001 -0.00001 -0.00001 2.12028 A59 2.08863 0.00000 -0.00000 -0.00000 -0.00000 2.08863 A60 2.07426 0.00000 -0.00000 0.00001 0.00001 2.07427 A61 2.10878 -0.00000 0.00000 -0.00001 -0.00000 2.10877 A62 2.10150 0.00000 -0.00001 -0.00000 -0.00001 2.10149 A63 2.07290 0.00000 0.00001 0.00001 0.00002 2.07292 A64 2.09036 -0.00000 0.00001 -0.00001 0.00000 2.09037 A65 2.09883 0.00000 0.00001 0.00000 0.00001 2.09884 A66 2.09400 0.00000 -0.00002 0.00000 -0.00002 2.09398 A67 2.09386 0.00000 -0.00002 0.00001 -0.00001 2.09385 A68 2.09396 -0.00000 0.00001 -0.00001 -0.00000 2.09396 A69 2.09537 0.00000 0.00001 0.00000 0.00001 2.09538 A70 2.09028 0.00000 0.00002 -0.00000 0.00002 2.09030 A71 2.09357 -0.00000 -0.00002 0.00000 -0.00002 2.09355 A72 2.09933 -0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00001 -0.00001 -0.00002 2.10881 A74 2.07638 0.00000 -0.00001 -0.00001 -0.00001 2.07637 A75 2.09798 0.00000 0.00002 0.00002 0.00003 2.09801 A76 3.14149 0.00000 -0.00008 0.00003 -0.00005 3.14144 A77 3.14181 0.00000 0.00002 0.00000 0.00003 3.14183 D1 0.00932 -0.00000 0.00006 -0.00017 -0.00011 0.00922 D2 3.12541 -0.00000 0.00007 -0.00013 -0.00007 3.12534 D3 -0.00806 0.00000 -0.00005 0.00017 0.00011 -0.00794 D4 3.13895 0.00000 0.00005 0.00009 0.00015 3.13910 D5 -0.81314 0.00000 0.00023 -0.00001 0.00022 -0.81292 D6 1.73451 -0.00000 0.00035 -0.00006 0.00028 1.73479 D7 2.95547 0.00000 0.00028 -0.00001 0.00027 2.95574 D8 -0.00826 0.00000 -0.00020 0.00027 0.00007 -0.00819 D9 3.13394 0.00000 -0.00003 0.00008 0.00005 3.13398 D10 0.00781 -0.00000 0.00026 -0.00039 -0.00012 0.00768 D11 -3.13150 -0.00000 0.00000 -0.00004 -0.00003 -3.13154 D12 -0.00001 -0.00000 0.00012 -0.00020 -0.00008 -0.00009 D13 3.12665 -0.00000 -0.00028 -0.00002 -0.00030 3.12636 D14 0.00523 -0.00000 0.00005 -0.00005 0.00000 0.00523 D15 -3.13695 0.00000 -0.00011 0.00014 0.00003 -3.13692 D16 -0.00519 0.00000 -0.00025 0.00038 0.00013 -0.00506 D17 3.13422 0.00000 0.00000 0.00005 0.00005 3.13427 D18 -3.12974 0.00000 0.00020 0.00019 0.00038 -3.12936 D19 0.00967 0.00000 0.00045 -0.00015 0.00030 0.00996 D20 -0.87144 0.00000 -0.00003 -0.00011 -0.00014 -0.87158 D21 -3.02781 -0.00000 -0.00005 -0.00010 -0.00015 -3.02797 D22 1.18525 -0.00000 -0.00003 -0.00013 -0.00017 1.18508 D23 2.25158 0.00000 -0.00052 0.00010 -0.00041 2.25117 D24 0.09520 0.00000 -0.00054 0.00012 -0.00042 0.09478 D25 -1.97492 -0.00000 -0.00052 0.00009 -0.00044 -1.97536 D26 -0.00785 0.00000 -0.00005 0.00012 0.00007 -0.00778 D27 -3.12548 0.00000 -0.00006 0.00009 0.00003 -3.12545 D28 0.00142 0.00000 0.00001 0.00001 0.00002 0.00145 D29 -3.14021 -0.00000 -0.00001 -0.00006 -0.00008 -3.14028 D30 1.14937 0.00000 -0.00007 -0.00001 -0.00008 1.14929 D31 -1.35150 0.00000 -0.00017 0.00002 -0.00015 -1.35165 D32 -2.65995 -0.00000 -0.00012 0.00000 -0.00012 -2.66006 D33 -3.01943 0.00000 -0.00005 -0.00002 -0.00008 -3.01950 D34 0.76288 0.00000 -0.00016 0.00001 -0.00015 0.76274 D35 -0.54556 -0.00000 -0.00011 -0.00001 -0.00012 -0.54568 D36 -0.92420 0.00000 -0.00005 -0.00001 -0.00007 -0.92427 D37 2.85811 0.00000 -0.00016 0.00002 -0.00014 2.85797 D38 1.54967 -0.00000 -0.00011 -0.00000 -0.00011 1.54956 D39 -0.03875 0.00000 -0.00013 0.00010 -0.00003 -0.03878 D40 -2.56359 -0.00000 -0.00011 0.00002 -0.00009 -2.56368 D41 2.45058 0.00000 -0.00001 0.00006 0.00005 2.45063 D42 -0.07426 -0.00000 0.00000 -0.00001 -0.00001 -0.07427 D43 0.10013 -0.00000 0.00011 -0.00004 0.00007 0.10020 D44 2.67314 -0.00000 -0.00001 -0.00006 -0.00006 2.67308 D45 -2.36122 -0.00000 0.00014 -0.00005 0.00009 -2.36112 D46 0.21179 -0.00000 0.00003 -0.00007 -0.00004 0.21175 D47 -2.85430 -0.00000 0.00009 -0.00015 -0.00006 -2.85436 D48 0.30165 -0.00000 0.00009 -0.00012 -0.00003 0.30162 D49 -0.25948 0.00000 0.00009 -0.00009 -0.00000 -0.25948 D50 2.89647 0.00000 0.00008 -0.00006 0.00003 2.89649 D51 2.31929 0.00000 0.00014 -0.00017 -0.00003 2.31926 D52 -0.80795 0.00000 0.00013 -0.00014 -0.00000 -0.80795 D53 0.03413 0.00000 -0.00013 0.00029 0.00016 0.03429 D54 3.04391 0.00000 -0.00006 0.00018 0.00011 3.04403 D55 -2.51701 0.00000 -0.00009 0.00020 0.00011 -2.51690 D56 0.49277 0.00000 -0.00002 0.00009 0.00007 0.49284 D57 1.19553 0.00000 -0.00016 0.00029 0.00013 1.19566 D58 -2.07788 0.00000 -0.00009 0.00018 0.00009 -2.07779 D59 -0.21386 0.00000 -0.00010 0.00014 0.00003 -0.21382 D60 -2.56610 -0.00000 -0.00009 0.00008 -0.00001 -2.56611 D61 2.31380 0.00000 -0.00003 0.00005 0.00001 2.31381 D62 -0.03845 -0.00000 -0.00002 -0.00000 -0.00003 -0.03847 D63 3.13343 -0.00000 -0.00000 -0.00002 -0.00002 3.13341 D64 -0.20385 0.00000 0.00002 0.00005 0.00006 -0.20379 D65 -0.02266 -0.00000 0.00000 -0.00005 -0.00005 -0.02271 D66 2.92324 0.00000 0.00002 0.00001 0.00003 2.92328 D67 -2.84769 0.00000 -0.00017 0.00008 -0.00008 -2.84777 D68 0.47168 -0.00000 -0.00020 0.00005 -0.00016 0.47152 D69 0.48566 -0.00000 -0.00018 0.00001 -0.00017 0.48548 D70 -2.47816 -0.00000 -0.00022 -0.00002 -0.00025 -2.47840 D71 -0.25841 0.00000 0.00027 -0.00002 0.00024 -0.25817 D72 2.69290 0.00000 0.00031 0.00000 0.00031 2.69322 D73 2.76468 -0.00000 -0.00008 -0.00015 -0.00023 2.76444 D74 -0.24051 -0.00000 -0.00016 -0.00003 -0.00019 -0.24070 D75 -0.09212 -0.00000 -0.00026 -0.00023 -0.00049 -0.09261 D76 3.02248 -0.00000 -0.00025 -0.00019 -0.00044 3.02204 D77 1.24644 -0.00001 -0.00014 -0.00030 -0.00044 1.24599 D78 -1.92215 -0.00001 -0.00014 -0.00026 -0.00040 -1.92254 D79 -2.68855 -0.00000 -0.00015 -0.00022 -0.00037 -2.68892 D80 0.42605 -0.00000 -0.00015 -0.00018 -0.00033 0.42572 D81 0.00562 -0.00000 0.00004 -0.00014 -0.00010 0.00552 D82 -3.13593 -0.00000 0.00006 -0.00006 0.00001 -3.13593 D83 3.14121 -0.00000 -0.00008 -0.00006 -0.00014 3.14107 D84 -0.00034 -0.00000 -0.00006 0.00003 -0.00003 -0.00037 D85 -3.13191 -0.00000 -0.00064 -0.00018 -0.00083 -3.13274 D86 0.00971 -0.00000 -0.00065 -0.00019 -0.00083 0.00888 D87 0.00964 -0.00001 -0.00067 -0.00027 -0.00094 0.00870 D88 -3.13192 -0.00001 -0.00067 -0.00028 -0.00095 -3.13287 D89 -3.14091 -0.00000 -0.00005 -0.00002 -0.00006 -3.14098 D90 0.00147 -0.00000 -0.00009 -0.00003 -0.00012 0.00135 D91 0.00065 -0.00000 -0.00004 -0.00001 -0.00006 0.00059 D92 -3.14015 -0.00000 -0.00008 -0.00003 -0.00011 -3.14027 D93 3.14128 0.00000 0.00003 0.00002 0.00005 3.14133 D94 -0.00030 0.00000 0.00004 0.00001 0.00005 -0.00025 D95 -0.00028 0.00000 0.00003 0.00001 0.00005 -0.00023 D96 3.14133 0.00000 0.00003 0.00001 0.00004 3.14137 D97 -0.00052 0.00000 0.00002 0.00000 0.00003 -0.00049 D98 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D99 3.14030 0.00000 0.00006 0.00002 0.00008 3.14038 D100 -0.00085 0.00000 0.00004 0.00001 0.00005 -0.00079 D101 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 D102 -3.14123 0.00000 0.00000 0.00001 0.00001 -3.14123 D103 3.14116 0.00000 0.00003 0.00001 0.00004 3.14120 D104 -0.00009 0.00000 0.00002 0.00001 0.00004 -0.00005 D105 0.00035 -0.00000 -0.00002 -0.00000 -0.00002 0.00032 D106 -3.14149 -0.00000 -0.00001 -0.00000 -0.00002 -3.14151 D107 -3.14159 -0.00000 -0.00001 -0.00001 -0.00002 3.14158 D108 -0.00024 -0.00000 -0.00001 -0.00001 -0.00001 -0.00025 D109 -0.00021 -0.00000 -0.00000 -0.00000 -0.00001 -0.00022 D110 3.14137 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 -3.14156 -0.00000 -0.00001 -0.00000 -0.00001 -3.14157 D112 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000041 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003992 0.000006 NO RMS Displacement 0.000767 0.000004 NO Predicted change in Energy=-2.558810D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728349 5.277543 7.316589 2 9 0 -1.124795 7.884471 3.771985 3 9 0 3.835080 9.717497 3.956327 4 8 0 3.137329 5.677866 4.876807 5 1 0 3.375412 5.429671 3.957509 6 7 0 5.321560 7.402835 0.970173 7 7 0 4.496848 5.999357 2.520083 8 7 0 4.998035 7.111079 3.110723 9 7 0 2.016471 7.547205 8.471599 10 7 0 -0.447059 9.373083 15.438283 11 6 0 4.711228 6.224626 1.238188 12 6 0 5.479957 7.933716 2.169625 13 6 0 4.933488 7.259341 4.555343 14 6 0 3.529273 6.987648 5.058516 15 6 0 2.381101 8.045504 4.919983 16 6 0 1.044006 7.523011 4.565050 17 6 0 0.090766 8.352122 4.106016 18 6 0 0.284838 9.782614 4.197166 19 6 0 1.560844 10.218903 4.184663 20 6 0 2.591341 9.397018 4.383784 21 6 0 3.038412 7.615518 6.290929 22 6 0 2.288622 6.928285 7.362335 23 6 0 1.086162 5.483017 8.893524 24 6 0 1.331716 6.743610 9.356591 25 6 0 0.942166 7.293060 10.668370 26 6 0 0.254839 6.518978 11.610037 27 6 0 -0.104618 7.048561 12.836369 28 6 0 0.221546 8.373436 13.143074 29 6 0 0.908221 9.156844 12.211641 30 6 0 1.262543 8.616560 10.987379 31 6 0 -0.148464 8.926673 14.412956 32 1 0 4.417262 5.514841 0.478284 33 1 0 5.926133 8.890034 2.398837 34 1 0 0.836397 6.469303 4.691149 35 1 0 -0.576320 10.403421 4.438197 36 1 0 3.645961 8.419935 6.691567 37 1 0 0.574580 4.668847 9.384244 38 1 0 -0.005042 5.490241 11.389791 39 1 0 -0.636820 6.440801 13.558755 40 1 0 1.160935 10.183597 12.449661 41 1 0 1.794392 9.217047 10.260458 42 1 0 5.278073 8.256197 4.810546 43 1 0 5.594236 6.522083 5.017891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.244112 0.000000 3 F 5.953391 5.290966 0.000000 4 O 2.845702 4.924981 4.201519 0.000000 5 H 3.744246 5.129554 4.312395 0.981526 0.000000 6 N 7.596383 7.045397 4.060099 4.796684 4.074929 7 N 5.584986 6.060015 4.040458 2.739671 1.910066 8 N 5.634004 6.206806 2.976731 2.938601 2.485373 9 N 2.562895 5.662832 5.329651 4.203960 5.167948 10 N 9.352421 11.780399 12.259309 11.749351 12.726743 11 C 6.836775 6.575285 4.511770 4.001956 3.132261 12 C 6.900801 6.796523 3.013271 4.231502 3.727718 13 C 4.671715 6.140621 2.758233 2.414662 2.476429 14 C 3.356588 4.911191 2.959799 1.379191 1.913944 15 C 3.719061 3.692578 2.416246 2.485851 2.959323 16 C 3.616824 2.337370 3.602278 2.807803 3.191651 17 C 4.737351 1.344568 3.988300 4.126417 4.399054 18 C 5.666585 2.402247 3.558997 5.044559 5.343893 19 C 5.852697 3.582252 2.340020 4.856480 5.126500 20 C 5.129929 4.058541 1.353630 3.791209 4.066488 21 C 2.869559 4.873366 3.240889 2.400837 3.215019 22 C 1.743832 5.045426 4.666061 2.908901 3.875539 23 C 1.715036 6.073341 7.061394 4.514340 5.441302 24 C 2.543281 6.206757 6.653847 4.946162 5.920576 25 C 3.989339 7.223726 7.700543 6.400765 7.377572 26 C 4.705963 8.074838 9.034817 7.372421 8.335812 27 C 6.079823 9.159834 10.074700 8.703083 9.672930 28 C 6.767786 9.479927 9.962953 9.170553 10.148262 29 C 6.299454 8.773818 8.776733 8.418551 9.386669 30 C 4.984045 7.635263 7.567410 7.034901 8.002471 31 C 8.197377 10.736371 11.217624 10.596665 11.574243 32 H 7.351801 6.868625 5.486168 4.583865 3.632865 33 H 7.406468 7.253432 2.735503 4.922986 4.572718 34 H 3.018079 2.587244 4.481387 2.440314 2.840011 35 H 6.314369 2.662663 4.490338 6.026146 6.370670 36 H 3.733968 5.618789 3.033310 3.327312 4.060782 37 H 2.444768 6.687716 8.098271 5.282309 6.154102 38 H 4.431801 8.063321 9.374039 7.233855 8.165167 39 H 6.775827 9.904704 11.087887 9.497499 10.454871 40 H 7.123184 9.263509 8.916559 9.030829 9.981001 41 H 4.918376 7.238625 6.645068 6.581260 7.521371 42 H 5.268128 6.497192 2.224256 3.351860 3.512412 43 H 4.666688 6.968052 3.798976 2.601730 2.690902 6 7 8 9 10 6 N 0.000000 7 N 2.247693 0.000000 8 N 2.184433 1.354980 0.000000 9 N 8.198528 6.630886 6.149709 0.000000 10 N 15.699843 14.237421 13.665082 7.611669 0.000000 11 C 1.353704 1.319076 2.091517 7.831549 15.432544 12 C 1.321216 2.197970 1.339645 7.201389 14.603376 13 C 3.608966 2.433208 1.453642 4.891719 12.323010 14 C 4.483216 2.890772 2.442620 3.775025 11.368425 15 C 4.965916 3.797713 3.315858 3.604891 10.972493 16 C 5.588834 4.292497 4.233096 4.025841 11.129836 17 C 6.172185 5.240634 5.158690 4.838858 11.390869 18 C 6.437811 5.904800 5.525548 5.125074 11.272360 19 C 5.692643 5.403288 4.756701 5.071823 11.462594 20 C 4.804540 4.318384 3.555050 4.523551 11.464484 21 C 5.793829 4.354112 3.769389 2.409222 9.945433 22 C 7.091097 5.402460 5.044852 1.299074 8.870283 23 C 9.187154 7.247078 7.168969 2.303122 7.766418 24 C 9.310502 7.570325 7.251744 1.377630 6.860404 25 C 10.641719 8.983541 8.579115 2.458562 5.385956 26 C 11.817765 10.044496 9.751247 3.743046 4.826391 27 C 13.052798 11.344605 10.983131 4.878410 3.505799 28 C 13.233735 11.694545 11.182864 5.072188 2.591200 29 C 12.203472 10.806215 10.185207 4.219843 3.506389 30 C 10.876266 9.434276 8.846585 2.835679 4.827590 31 C 14.592863 13.099180 12.550828 6.472217 1.157471 32 H 2.150402 2.100008 3.132891 8.589959 16.197198 33 H 2.149035 3.227007 2.129045 7.346230 14.521642 34 H 5.902020 4.281738 4.497650 4.104419 11.206253 35 H 7.470990 6.986556 6.608716 5.581117 11.048991 36 H 6.047850 4.897396 4.045201 2.566205 9.703934 37 H 10.040174 8.016929 8.055340 3.346179 7.734661 38 H 11.857451 9.959815 9.808203 4.102860 5.626912 39 H 13.960667 12.182024 11.889585 5.843222 3.488111 40 H 12.522863 11.279748 10.553647 4.848452 3.489189 41 H 10.101569 8.807395 8.112777 2.457175 5.644318 42 H 3.934284 3.309058 2.068603 4.954192 12.123257 43 H 4.151398 2.777868 2.083186 5.077339 12.377803 11 12 13 14 15 11 C 0.000000 12 C 2.092728 0.000000 13 C 3.481890 2.538712 0.000000 14 C 4.071133 3.611912 1.516186 0.000000 15 C 4.722362 4.144861 2.695495 1.567338 0.000000 16 C 5.118822 5.058103 3.898422 2.589725 1.478783 17 C 5.839465 5.741781 4.984779 3.819997 2.449937 18 C 6.403730 5.875254 5.301428 4.368079 2.816795 19 C 5.878851 4.964062 4.502349 3.883213 2.436633 20 C 4.944974 3.922736 3.175649 2.672086 1.469115 21 C 5.501190 4.800786 2.594308 1.467654 1.580012 22 C 6.623393 6.177358 3.870933 2.617312 2.687344 23 C 8.502662 8.397749 6.064410 4.789572 4.902269 24 C 8.809025 8.383123 6.024179 4.833453 4.741269 25 C 10.211548 9.655603 7.300746 6.185213 5.973329 26 C 11.292533 10.882312 8.497447 7.339210 7.183878 27 C 12.585271 12.072713 9.695480 8.585096 8.357145 28 C 12.903524 12.176240 9.858637 8.844294 8.508257 29 C 11.978207 11.101302 8.855631 7.921018 7.521485 30 C 10.614212 9.798247 7.529207 6.553078 6.196012 31 C 14.300076 13.511633 11.215113 10.236753 9.863655 32 H 1.080585 3.137023 4.464547 4.892464 5.502626 33 H 3.150794 1.079886 2.880108 4.054369 4.431327 34 H 5.195875 5.483178 4.174777 2.766807 2.218758 35 H 7.460599 6.922741 6.344836 5.376634 3.812903 36 H 5.974406 4.903867 2.751029 2.175298 2.208751 37 H 9.267714 9.315193 7.002073 5.728784 5.881748 38 H 11.217734 11.003056 8.615595 7.403962 7.354010 39 H 13.432971 13.013687 10.618841 9.482059 9.290388 40 H 12.408673 11.375195 9.225166 8.393578 7.921888 41 H 9.943032 8.982868 6.799623 5.919480 5.498856 42 H 4.148535 2.668186 1.085168 2.174628 2.906684 43 H 3.892858 3.180942 1.092743 2.117185 3.557335 16 17 18 19 20 16 C 0.000000 17 C 1.344174 0.000000 18 C 2.411945 1.446471 0.000000 19 C 2.771219 2.377432 1.348590 0.000000 20 C 2.437007 2.724304 2.345946 1.333067 0.000000 21 C 2.639104 3.742332 4.081950 3.660216 2.647795 22 C 3.118906 4.178696 4.709633 4.632001 3.880470 23 C 4.785294 5.669463 6.417510 6.695321 6.158143 24 C 4.863035 5.629903 6.078747 6.235303 5.775468 25 C 6.108499 6.701566 6.964657 7.140153 6.829527 26 C 7.159798 7.726426 8.099560 8.398290 8.121643 27 C 8.364159 8.829298 9.069870 9.363591 9.177670 28 C 8.659223 9.038029 9.056437 9.244057 9.131747 29 C 7.820371 8.186389 8.063003 8.123193 8.010364 30 C 6.518428 6.985423 6.958633 6.995243 6.781023 31 C 10.018657 10.325713 10.260738 10.450338 10.407307 32 H 5.666857 6.318953 7.008630 6.635102 5.801570 33 H 5.513293 6.103714 5.987896 4.900084 3.913808 34 H 1.081343 2.107927 3.395036 3.852383 3.427217 35 H 3.307311 2.182470 1.088618 2.160045 3.324136 36 H 3.478034 4.396485 4.401827 3.724053 2.718966 37 H 5.620608 6.454477 7.289742 7.668864 7.171298 38 H 7.197898 7.826424 8.381070 8.759344 8.431384 39 H 9.213202 9.671443 9.982811 10.342987 10.165645 40 H 8.322228 8.609064 8.308551 8.274743 8.229407 41 H 5.989200 6.444191 6.273925 6.162268 5.933196 42 H 4.304086 5.235811 5.257240 4.249910 2.949937 43 H 4.680974 5.871008 6.284453 5.534347 4.205320 21 22 23 24 25 21 C 0.000000 22 C 1.477289 0.000000 23 C 3.890031 2.424717 0.000000 24 C 3.615428 2.219647 1.365219 0.000000 25 C 4.864177 3.588296 2.539108 1.474587 0.000000 26 C 6.102752 4.727238 3.023864 2.507617 1.399413 27 C 7.283053 5.975543 4.406235 3.776891 2.419867 28 C 7.447218 6.306996 5.211598 4.269222 2.794756 29 C 6.478290 5.512509 4.953642 3.762228 2.420027 30 C 5.119808 4.128444 3.772854 2.484390 1.398592 31 C 8.822846 7.722965 6.621721 5.702939 4.228485 32 H 6.332528 7.342962 9.050608 9.479178 10.912205 33 H 5.011158 6.458813 8.787153 8.609655 9.786493 34 H 2.953299 3.074876 4.323783 4.699674 6.034645 35 H 4.926591 5.369827 6.842818 6.420702 7.127075 36 H 1.084765 2.125398 4.475117 3.907448 4.939161 37 H 4.931727 3.482975 1.079534 2.208769 2.944587 38 H 6.306965 4.852758 2.724358 2.737107 2.160511 39 H 8.228523 6.869605 5.064622 4.650270 3.402039 40 H 6.931806 6.144072 5.894672 4.629228 3.402361 41 H 4.457538 3.725830 4.038946 2.673749 2.143457 42 H 2.760088 4.148710 6.475597 6.207107 7.351314 43 H 3.057525 4.072898 6.035140 6.086252 7.359624 26 27 28 29 30 26 C 0.000000 27 C 1.383314 0.000000 28 C 2.406310 1.398479 0.000000 29 C 2.783375 2.420947 1.397432 0.000000 30 C 2.408946 2.783256 2.406201 1.384294 0.000000 31 C 3.716989 2.452520 1.433729 2.452620 3.717753 32 H 11.926860 13.248470 13.644504 12.776902 11.402367 33 H 11.073920 12.194386 12.175706 11.024598 9.776856 34 H 6.943463 8.219833 8.685551 7.986604 6.665945 35 H 8.198476 9.055765 8.973979 8.011507 7.033212 36 H 6.269345 7.328444 7.304157 6.205600 4.916639 37 H 2.911936 4.247530 5.289368 5.314848 4.315990 38 H 1.083672 2.128583 3.382034 3.866971 3.397437 39 H 2.144451 1.083722 2.155148 3.402758 3.866974 40 H 3.867223 3.402883 2.154055 1.083854 2.145740 41 H 3.386911 3.865732 3.390427 2.143837 1.082525 42 H 8.630405 9.738869 9.747472 8.641931 7.376150 43 H 8.483251 9.689309 9.915235 8.980576 7.667149 31 32 33 34 35 31 C 0.000000 32 H 15.055282 0.000000 33 H 13.462582 4.166190 0.000000 34 H 10.075820 5.610867 6.084411 0.000000 35 H 10.092554 8.032122 6.980775 4.187725 0.000000 36 H 8.618253 6.902128 4.883412 3.962359 5.180690 37 H 6.628711 9.736428 9.759788 5.033421 7.659849 38 H 4.579210 11.773630 11.294896 6.821904 8.531726 39 H 2.673521 14.053465 13.176300 8.989194 9.944375 40 H 2.673744 13.255747 11.198192 8.607893 8.200606 41 H 4.593717 10.783168 8.887256 6.283714 6.397381 42 H 11.050027 5.198512 2.576446 4.789127 6.246849 43 H 11.270665 4.796649 3.546377 4.769337 7.312768 36 37 38 39 40 36 H 0.000000 37 H 5.545678 0.000000 38 H 6.632212 2.243405 0.000000 39 H 8.331714 4.694023 2.450941 0.000000 40 H 6.514714 6.336644 4.950799 4.297736 0.000000 41 H 4.098863 4.789762 4.289806 4.949454 2.475499 42 H 2.495764 7.477341 8.879655 10.715073 8.889419 43 H 3.193557 6.906263 8.545040 10.572560 9.396385 41 42 43 41 H 0.000000 42 H 6.539175 0.000000 43 H 7.013284 1.774852 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201331 0.0637666 0.0616261 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3493711317 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000024 -0.000104 0.000046 Rot= 1.000000 0.000002 -0.000007 -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= 35831808. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2643. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 733 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2643. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2330 1818. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892541 A.U. after 7 cycles NFock= 7 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 0.000002566 -0.000003752 0.000006585 2 9 0.000016442 0.000011718 0.000002850 3 9 0.000017592 0.000003529 -0.000005847 4 8 -0.000000059 -0.000003884 -0.000007931 5 1 -0.000002412 0.000001071 0.000003657 6 7 0.000012822 -0.000001965 0.000015552 7 7 -0.000002791 0.000005144 -0.000009110 8 7 0.000003441 0.000005698 0.000017978 9 7 0.000004386 0.000002997 -0.000002092 10 7 -0.000016712 0.000028207 0.000059190 11 6 -0.000005419 -0.000008233 -0.000007871 12 6 -0.000008634 0.000006824 -0.000025237 13 6 0.000020932 -0.000001204 -0.000003946 14 6 -0.000020092 0.000004801 0.000014373 15 6 0.000014620 -0.000008402 -0.000023000 16 6 0.000004665 0.000007405 0.000002435 17 6 -0.000025132 -0.000018727 -0.000006173 18 6 0.000007543 0.000012189 0.000004366 19 6 0.000009028 0.000001290 -0.000000405 20 6 -0.000025719 -0.000011589 0.000010164 21 6 0.000006605 0.000006689 0.000006896 22 6 -0.000002115 0.000008119 -0.000005399 23 6 -0.000007280 -0.000005022 -0.000004835 24 6 -0.000000272 -0.000005765 0.000002878 25 6 -0.000001505 -0.000006869 -0.000000577 26 6 -0.000006114 -0.000004068 0.000001551 27 6 -0.000003657 -0.000007748 0.000001380 28 6 0.000001898 0.000005867 -0.000001584 29 6 0.000003347 0.000002199 -0.000006256 30 6 0.000003994 0.000012596 0.000008275 31 6 0.000014572 -0.000034707 -0.000062432 32 1 -0.000000187 -0.000000955 0.000002513 33 1 -0.000000410 -0.000002510 0.000006508 34 1 0.000001519 0.000001283 -0.000000315 35 1 -0.000001769 -0.000002323 -0.000000309 36 1 -0.000003258 -0.000003411 0.000002920 37 1 -0.000000960 0.000003453 0.000001370 38 1 -0.000003027 0.000003372 -0.000000145 39 1 -0.000001135 -0.000000325 -0.000002199 40 1 0.000000478 -0.000000642 -0.000000387 41 1 -0.000001271 -0.000001895 0.000001665 42 1 -0.000000009 -0.000002229 0.000001539 43 1 -0.000006511 0.000001774 0.000001406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062432 RMS 0.000011808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067728 RMS 0.000005742 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= -3.14D-08 DEPred=-2.56D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.50D-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 --- 0.00145 0.00305 0.00672 0.01064 0.01142 Eigenvalues --- 0.01447 0.01521 0.01588 0.01712 0.01803 Eigenvalues --- 0.01814 0.01853 0.01972 0.02053 0.02106 Eigenvalues --- 0.02118 0.02128 0.02171 0.02177 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02239 0.02336 Eigenvalues --- 0.02395 0.02469 0.02492 0.02517 0.02540 Eigenvalues --- 0.02640 0.02978 0.03424 0.03768 0.04605 Eigenvalues --- 0.04794 0.05494 0.05778 0.06284 0.06554 Eigenvalues --- 0.08655 0.09021 0.09258 0.10951 0.12753 Eigenvalues --- 0.13070 0.15445 0.15852 0.15977 0.15997 Eigenvalues --- 0.16000 0.16001 0.16008 0.16088 0.16216 Eigenvalues --- 0.16664 0.17718 0.17862 0.20346 0.21151 Eigenvalues --- 0.22030 0.22808 0.22948 0.23329 0.23514 Eigenvalues --- 0.23817 0.24143 0.24328 0.24705 0.24965 Eigenvalues --- 0.24999 0.25074 0.25678 0.25971 0.27520 Eigenvalues --- 0.29290 0.30325 0.30881 0.31283 0.32488 Eigenvalues --- 0.33271 0.33481 0.34444 0.34979 0.35005 Eigenvalues --- 0.35248 0.35292 0.35361 0.35401 0.35471 Eigenvalues --- 0.35477 0.35569 0.35672 0.35813 0.35918 Eigenvalues --- 0.35963 0.36164 0.36309 0.40392 0.42162 Eigenvalues --- 0.42746 0.43598 0.45845 0.46107 0.46496 Eigenvalues --- 0.46918 0.47428 0.48143 0.49240 0.49617 Eigenvalues --- 0.49941 0.50823 0.51922 0.52322 0.54121 Eigenvalues --- 0.54841 0.56091 0.57151 0.58706 0.61227 Eigenvalues --- 0.64940 0.65291 1.54968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.57846442D-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: 1.62086 -0.42074 -0.20012 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073941 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29536 0.00001 -0.00003 0.00002 -0.00001 3.29536 R2 3.24095 -0.00000 0.00002 -0.00001 0.00001 3.24096 R3 2.54086 -0.00002 -0.00000 -0.00003 -0.00003 2.54083 R4 2.55799 0.00002 0.00000 0.00003 0.00003 2.55802 R5 1.85482 -0.00000 0.00004 -0.00001 0.00003 1.85484 R6 2.60629 0.00000 -0.00005 0.00002 -0.00003 2.60627 R7 2.55813 0.00000 -0.00004 0.00001 -0.00003 2.55810 R8 2.49674 -0.00001 -0.00003 -0.00000 -0.00004 2.49670 R9 2.56054 0.00001 0.00002 0.00000 0.00002 2.56056 R10 2.49269 -0.00000 0.00002 -0.00001 0.00001 2.49270 R11 2.53156 0.00001 0.00003 0.00001 0.00004 2.53160 R12 2.74699 0.00000 -0.00001 0.00001 0.00000 2.74699 R13 2.45489 0.00000 -0.00000 0.00000 -0.00000 2.45489 R14 2.60334 0.00001 -0.00000 0.00001 0.00001 2.60335 R15 2.18730 0.00007 -0.00003 0.00004 0.00001 2.18732 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 2.86518 0.00001 0.00001 0.00004 0.00004 2.86522 R19 2.05067 -0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06499 -0.00001 0.00000 -0.00001 -0.00001 2.06497 R21 2.96184 -0.00001 0.00008 -0.00008 0.00000 2.96184 R22 2.77346 -0.00000 -0.00001 0.00001 0.00000 2.77347 R23 2.79450 -0.00000 0.00001 -0.00000 0.00001 2.79450 R24 2.77623 -0.00001 -0.00003 -0.00001 -0.00004 2.77619 R25 2.98579 0.00001 -0.00000 0.00004 0.00004 2.98583 R26 2.54012 0.00000 0.00001 0.00000 0.00001 2.54013 R27 2.04344 -0.00000 -0.00001 0.00000 -0.00001 2.04344 R28 2.73343 0.00001 -0.00002 0.00003 0.00001 2.73344 R29 2.54847 0.00000 0.00001 -0.00001 0.00000 2.54847 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51913 -0.00000 0.00002 -0.00002 0.00000 2.51914 R32 2.79167 0.00000 -0.00000 0.00000 0.00000 2.79167 R33 2.04991 -0.00000 0.00000 -0.00001 -0.00001 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 0.00000 2.57989 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78657 0.00000 -0.00000 0.00000 0.00000 2.78657 R37 2.64451 0.00000 0.00000 0.00000 0.00001 2.64451 R38 2.64296 0.00001 0.00001 0.00002 0.00003 2.64298 R39 2.61409 -0.00000 -0.00002 -0.00000 -0.00002 2.61407 R40 2.04784 -0.00000 0.00000 -0.00001 -0.00000 2.04784 R41 2.64274 0.00001 0.00001 0.00001 0.00001 2.64276 R42 2.04794 -0.00000 0.00001 -0.00000 0.00000 2.04794 R43 2.64076 0.00000 -0.00001 0.00001 0.00000 2.64077 R44 2.70936 -0.00000 0.00001 -0.00001 -0.00000 2.70935 R45 2.61594 -0.00001 -0.00001 -0.00001 -0.00002 2.61592 R46 2.04819 -0.00000 0.00001 -0.00000 0.00001 2.04819 R47 2.04568 -0.00000 -0.00000 -0.00000 -0.00001 2.04567 A1 1.55357 0.00000 0.00001 0.00000 0.00002 1.55358 A2 1.86984 0.00000 -0.00000 0.00002 0.00001 1.86985 A3 1.79675 0.00001 0.00002 0.00000 0.00002 1.79677 A4 1.79608 0.00001 -0.00002 0.00004 0.00001 1.79609 A5 1.90781 -0.00001 0.00000 -0.00004 -0.00003 1.90778 A6 2.09492 -0.00000 -0.00002 0.00001 -0.00001 2.09491 A7 2.28033 0.00001 0.00001 0.00003 0.00004 2.28037 A8 1.95493 -0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99799 -0.00001 0.00001 -0.00002 -0.00001 1.99798 A10 2.15930 0.00001 0.00001 0.00002 0.00003 2.15933 A11 2.12589 0.00000 -0.00002 0.00001 -0.00002 2.12587 A12 1.92611 0.00000 -0.00001 0.00002 0.00001 1.92612 A13 2.21188 0.00001 -0.00002 0.00003 0.00001 2.21189 A14 2.14519 -0.00001 0.00003 -0.00005 -0.00002 2.14518 A15 1.93120 -0.00000 0.00001 0.00002 0.00003 1.93123 A16 1.88947 0.00000 -0.00001 0.00001 0.00000 1.88948 A17 1.90181 0.00000 -0.00001 0.00002 0.00001 1.90182 A18 1.96130 0.00000 0.00001 -0.00001 0.00000 1.96130 A19 1.87406 -0.00000 -0.00001 -0.00003 -0.00005 1.87401 A20 1.90522 0.00000 0.00001 -0.00000 0.00000 1.90522 A21 1.97105 0.00000 0.00003 -0.00001 0.00002 1.97107 A22 2.00550 -0.00000 0.00001 -0.00002 -0.00001 2.00549 A23 2.00629 0.00000 -0.00002 0.00003 0.00000 2.00630 A24 2.12726 -0.00000 0.00001 -0.00001 -0.00000 2.12725 A25 2.10804 -0.00000 -0.00002 0.00000 -0.00002 2.10801 A26 2.03210 0.00000 -0.00002 0.00002 0.00000 2.03210 A27 2.15117 0.00000 0.00002 0.00004 0.00006 2.15123 A28 1.94640 0.00000 0.00002 -0.00002 0.00000 1.94640 A29 2.08089 0.00000 0.00000 -0.00002 -0.00002 2.08087 A30 2.10309 -0.00000 -0.00002 -0.00002 -0.00004 2.10305 A31 2.10046 0.00000 -0.00004 0.00002 -0.00002 2.10044 A32 2.08278 -0.00000 0.00002 -0.00002 0.00000 2.08278 A33 2.09986 0.00000 0.00002 -0.00000 0.00002 2.09988 A34 2.10764 0.00001 0.00001 0.00002 0.00003 2.10767 A35 2.07250 -0.00000 -0.00005 0.00001 -0.00004 2.07246 A36 2.08672 -0.00001 0.00005 -0.00004 0.00001 2.08673 A37 2.03343 0.00000 0.00003 -0.00001 0.00002 2.03345 A38 2.06211 -0.00001 -0.00003 -0.00002 -0.00005 2.06206 A39 2.17249 0.00000 0.00001 0.00003 0.00003 2.17253 A40 2.13008 -0.00000 -0.00004 0.00001 -0.00003 2.13005 A41 2.05392 -0.00000 -0.00000 0.00001 0.00001 2.05393 A42 2.11429 -0.00000 -0.00003 0.00000 -0.00003 2.11427 A43 2.10723 0.00000 0.00003 -0.00001 0.00002 2.10725 A44 2.18921 0.00000 -0.00003 0.00002 -0.00001 2.18919 A45 2.02646 0.00000 0.00001 0.00002 0.00002 2.02648 A46 2.14688 0.00000 0.00004 -0.00001 0.00003 2.14690 A47 1.93013 0.00000 0.00001 0.00002 0.00004 1.93017 A48 1.94054 -0.00000 -0.00003 -0.00001 -0.00004 1.94050 A49 1.98897 -0.00000 -0.00000 -0.00001 -0.00001 1.98896 A50 2.19495 0.00000 -0.00000 0.00001 0.00001 2.19495 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09900 A52 1.93387 -0.00000 -0.00002 0.00000 -0.00002 1.93385 A53 2.10024 0.00000 0.00002 0.00002 0.00004 2.10028 A54 2.24906 -0.00000 0.00000 -0.00002 -0.00002 2.24904 A55 1.99338 0.00000 0.00001 0.00000 0.00001 1.99339 A56 2.07765 0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21215 -0.00000 -0.00001 -0.00000 -0.00001 2.21213 A58 2.12028 -0.00000 -0.00000 -0.00001 -0.00001 2.12027 A59 2.08863 0.00000 -0.00000 0.00000 -0.00000 2.08863 A60 2.07427 0.00000 0.00000 0.00001 0.00001 2.07428 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00001 2.10877 A62 2.10149 0.00000 -0.00001 0.00001 -0.00000 2.10149 A63 2.07292 -0.00000 0.00001 -0.00001 0.00001 2.07293 A64 2.09037 -0.00000 0.00001 -0.00001 -0.00000 2.09036 A65 2.09884 -0.00000 0.00001 -0.00000 0.00001 2.09885 A66 2.09398 0.00000 -0.00002 0.00001 -0.00000 2.09397 A67 2.09385 0.00001 -0.00001 0.00002 0.00001 2.09385 A68 2.09396 -0.00001 0.00000 -0.00001 -0.00001 2.09395 A69 2.09538 0.00000 0.00001 -0.00000 0.00000 2.09538 A70 2.09030 -0.00000 0.00002 -0.00001 0.00000 2.09030 A71 2.09355 0.00000 -0.00002 0.00001 -0.00001 2.09355 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09934 A73 2.10881 -0.00000 -0.00001 0.00000 -0.00001 2.10880 A74 2.07637 0.00000 -0.00001 0.00000 -0.00001 2.07636 A75 2.09801 0.00000 0.00002 -0.00000 0.00002 2.09803 A76 3.14144 0.00001 -0.00005 0.00005 0.00000 3.14144 A77 3.14183 0.00000 0.00002 -0.00002 -0.00000 3.14183 D1 0.00922 0.00000 -0.00005 0.00016 0.00010 0.00932 D2 3.12534 0.00000 -0.00003 0.00009 0.00007 3.12541 D3 -0.00794 -0.00000 0.00006 -0.00016 -0.00010 -0.00804 D4 3.13910 -0.00000 0.00010 -0.00005 0.00005 3.13915 D5 -0.81292 0.00000 0.00019 -0.00006 0.00013 -0.81279 D6 1.73479 -0.00000 0.00025 -0.00012 0.00013 1.73492 D7 2.95574 0.00000 0.00023 -0.00009 0.00014 2.95588 D8 -0.00819 -0.00000 0.00001 -0.00007 -0.00006 -0.00825 D9 3.13398 -0.00000 0.00002 -0.00005 -0.00003 3.13396 D10 0.00768 0.00001 -0.00002 0.00013 0.00011 0.00779 D11 -3.13154 -0.00000 -0.00002 -0.00001 -0.00003 -3.13157 D12 -0.00009 0.00000 -0.00002 0.00010 0.00007 -0.00001 D13 3.12636 0.00000 -0.00025 0.00020 -0.00005 3.12631 D14 0.00523 -0.00000 0.00001 -0.00002 -0.00001 0.00523 D15 -3.13692 -0.00000 -0.00000 -0.00004 -0.00004 -3.13696 D16 -0.00506 -0.00001 0.00003 -0.00015 -0.00012 -0.00518 D17 3.13427 -0.00000 0.00003 -0.00002 0.00001 3.13428 D18 -3.12936 -0.00001 0.00029 -0.00027 0.00002 -3.12934 D19 0.00996 -0.00000 0.00029 -0.00014 0.00015 0.01011 D20 -0.87158 0.00000 -0.00010 0.00002 -0.00008 -0.87166 D21 -3.02797 0.00000 -0.00011 0.00001 -0.00011 -3.02807 D22 1.18508 -0.00000 -0.00011 -0.00000 -0.00012 1.18496 D23 2.25117 0.00000 -0.00038 0.00015 -0.00023 2.25094 D24 0.09478 0.00000 -0.00039 0.00013 -0.00025 0.09452 D25 -1.97536 -0.00000 -0.00039 0.00012 -0.00027 -1.97563 D26 -0.00778 -0.00000 0.00003 -0.00011 -0.00008 -0.00786 D27 -3.12545 -0.00000 0.00001 -0.00005 -0.00004 -3.12549 D28 0.00145 -0.00000 0.00002 -0.00002 -0.00001 0.00144 D29 -3.14028 0.00000 -0.00005 0.00002 -0.00003 -3.14031 D30 1.14929 -0.00000 -0.00006 0.00001 -0.00006 1.14924 D31 -1.35165 0.00000 -0.00013 0.00008 -0.00005 -1.35170 D32 -2.66006 -0.00000 -0.00010 0.00004 -0.00006 -2.66012 D33 -3.01950 -0.00000 -0.00006 0.00003 -0.00003 -3.01953 D34 0.76274 0.00000 -0.00013 0.00010 -0.00003 0.76271 D35 -0.54568 -0.00000 -0.00010 0.00007 -0.00003 -0.54571 D36 -0.92427 -0.00000 -0.00005 -0.00000 -0.00006 -0.92432 D37 2.85797 0.00000 -0.00012 0.00007 -0.00005 2.85792 D38 1.54956 -0.00000 -0.00009 0.00004 -0.00006 1.54951 D39 -0.03878 0.00000 -0.00005 0.00009 0.00004 -0.03874 D40 -2.56368 0.00000 -0.00008 0.00001 -0.00007 -2.56375 D41 2.45063 0.00000 0.00003 0.00002 0.00005 2.45068 D42 -0.07427 -0.00000 -0.00000 -0.00006 -0.00006 -0.07433 D43 0.10020 -0.00000 0.00007 -0.00002 0.00005 0.10025 D44 2.67308 0.00000 -0.00004 0.00002 -0.00002 2.67306 D45 -2.36112 -0.00000 0.00009 -0.00005 0.00004 -2.36108 D46 0.21175 -0.00000 -0.00002 -0.00000 -0.00002 0.21173 D47 -2.85436 -0.00000 -0.00001 -0.00012 -0.00013 -2.85449 D48 0.30162 -0.00000 0.00000 -0.00009 -0.00009 0.30153 D49 -0.25948 0.00000 0.00002 -0.00003 -0.00001 -0.25949 D50 2.89649 0.00000 0.00004 -0.00001 0.00003 2.89652 D51 2.31926 -0.00000 0.00002 -0.00013 -0.00012 2.31914 D52 -0.80795 -0.00000 0.00003 -0.00011 -0.00008 -0.80803 D53 0.03429 0.00000 0.00006 0.00007 0.00014 0.03443 D54 3.04403 0.00000 0.00005 0.00012 0.00017 3.04420 D55 -2.51690 0.00000 0.00005 -0.00001 0.00003 -2.51686 D56 0.49284 0.00000 0.00003 0.00004 0.00007 0.49291 D57 1.19566 0.00000 0.00004 0.00009 0.00013 1.19579 D58 -2.07779 0.00000 0.00003 0.00014 0.00017 -2.07762 D59 -0.21382 0.00000 -0.00001 0.00004 0.00004 -0.21379 D60 -2.56611 0.00000 -0.00003 0.00005 0.00002 -2.56609 D61 2.31381 -0.00000 0.00000 -0.00007 -0.00007 2.31375 D62 -0.03847 -0.00000 -0.00002 -0.00006 -0.00008 -0.03856 D63 3.13341 -0.00000 -0.00001 0.00002 0.00001 3.13342 D64 -0.20379 -0.00000 0.00004 -0.00002 0.00002 -0.20377 D65 -0.02271 -0.00000 -0.00003 -0.00000 -0.00003 -0.02274 D66 2.92328 -0.00000 0.00003 -0.00004 -0.00002 2.92326 D67 -2.84777 0.00000 -0.00009 0.00004 -0.00005 -2.84783 D68 0.47152 -0.00000 -0.00015 0.00004 -0.00010 0.47142 D69 0.48548 0.00000 -0.00015 0.00007 -0.00008 0.48541 D70 -2.47840 -0.00000 -0.00020 0.00008 -0.00012 -2.47853 D71 -0.25817 -0.00000 0.00021 -0.00008 0.00013 -0.25804 D72 2.69322 -0.00000 0.00026 -0.00009 0.00017 2.69338 D73 2.76444 0.00000 -0.00016 0.00007 -0.00009 2.76435 D74 -0.24070 -0.00000 -0.00015 0.00002 -0.00013 -0.24083 D75 -0.09261 0.00000 -0.00036 0.00001 -0.00035 -0.09295 D76 3.02204 0.00000 -0.00033 -0.00006 -0.00039 3.02165 D77 1.24599 -0.00000 -0.00030 -0.00004 -0.00035 1.24565 D78 -1.92254 -0.00001 -0.00028 -0.00011 -0.00039 -1.92293 D79 -2.68892 -0.00000 -0.00027 -0.00004 -0.00030 -2.68922 D80 0.42572 -0.00000 -0.00024 -0.00010 -0.00034 0.42538 D81 0.00552 0.00000 -0.00006 0.00014 0.00008 0.00560 D82 -3.13593 0.00000 0.00002 0.00009 0.00011 -3.13582 D83 3.14107 -0.00000 -0.00011 0.00002 -0.00009 3.14098 D84 -0.00037 -0.00000 -0.00003 -0.00003 -0.00006 -0.00043 D85 -3.13274 -0.00000 -0.00066 -0.00019 -0.00085 -3.13359 D86 0.00888 -0.00000 -0.00067 -0.00019 -0.00086 0.00802 D87 0.00870 -0.00000 -0.00074 -0.00013 -0.00087 0.00782 D88 -3.13287 -0.00000 -0.00074 -0.00014 -0.00088 -3.13375 D89 -3.14098 -0.00000 -0.00005 -0.00001 -0.00006 -3.14104 D90 0.00135 -0.00000 -0.00009 -0.00002 -0.00011 0.00124 D91 0.00059 -0.00000 -0.00004 -0.00001 -0.00005 0.00054 D92 -3.14027 -0.00000 -0.00009 -0.00002 -0.00011 -3.14037 D93 3.14133 0.00000 0.00004 0.00001 0.00005 3.14138 D94 -0.00025 0.00000 0.00004 0.00000 0.00004 -0.00021 D95 -0.00023 0.00000 0.00004 0.00000 0.00004 -0.00019 D96 3.14137 0.00000 0.00003 -0.00000 0.00003 3.14140 D97 -0.00049 0.00000 0.00002 0.00000 0.00003 -0.00046 D98 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D99 3.14038 0.00000 0.00007 0.00001 0.00008 3.14046 D100 -0.00079 0.00000 0.00004 0.00001 0.00005 -0.00074 D101 0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 D102 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14122 D103 3.14120 0.00000 0.00003 0.00001 0.00004 3.14124 D104 -0.00005 0.00000 0.00003 0.00001 0.00003 -0.00002 D105 0.00032 -0.00000 -0.00002 -0.00000 -0.00002 0.00030 D106 -3.14151 -0.00000 -0.00002 0.00000 -0.00001 -3.14153 D107 3.14158 -0.00000 -0.00001 -0.00000 -0.00001 3.14156 D108 -0.00025 0.00000 -0.00001 0.00000 -0.00001 -0.00026 D109 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14137 D111 -3.14157 -0.00000 -0.00001 -0.00000 -0.00001 -3.14158 D112 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000068 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.004120 0.000006 NO RMS Displacement 0.000739 0.000004 NO Predicted change in Energy=-1.759022D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727969 5.277810 7.316444 2 9 0 -1.124949 7.883804 3.771536 3 9 0 3.834559 9.717700 3.956047 4 8 0 3.137475 5.677987 4.876928 5 1 0 3.375822 5.429670 3.957716 6 7 0 5.321918 7.402746 0.970348 7 7 0 4.497461 5.999281 2.520383 8 7 0 4.998255 7.111247 3.110919 9 7 0 2.016316 7.547373 8.471569 10 7 0 -0.446167 9.372742 15.438757 11 6 0 4.711915 6.224406 1.238469 12 6 0 5.479956 7.933911 2.169702 13 6 0 4.933440 7.259723 4.555506 14 6 0 3.529184 6.987838 5.058533 15 6 0 2.380849 8.045480 4.919726 16 6 0 1.043874 7.522709 4.564735 17 6 0 0.090507 8.351638 4.105621 18 6 0 0.284310 9.782173 4.196709 19 6 0 1.560232 10.218720 4.184334 20 6 0 2.590853 9.396994 4.383487 21 6 0 3.038083 7.615774 6.290818 22 6 0 2.288328 6.928518 7.362235 23 6 0 1.085789 5.483247 8.893391 24 6 0 1.331526 6.743777 9.356538 25 6 0 0.942150 7.293145 10.668404 26 6 0 0.253915 6.519354 11.609651 27 6 0 -0.105304 7.048829 12.836088 28 6 0 0.221993 8.373312 13.143318 29 6 0 0.909542 9.156436 12.212291 30 6 0 1.263630 8.616269 10.987921 31 6 0 -0.147768 8.926426 14.413323 32 1 0 4.418268 5.514384 0.478665 33 1 0 5.925819 8.890399 2.398804 34 1 0 0.836454 6.468973 4.690891 35 1 0 -0.577029 10.402801 4.437561 36 1 0 3.645448 8.420323 6.691460 37 1 0 0.574206 4.669089 9.384127 38 1 0 -0.006909 5.490953 11.388959 39 1 0 -0.638217 6.441308 13.558154 40 1 0 1.163115 10.182885 12.450722 41 1 0 1.796152 9.216521 10.261304 42 1 0 5.277810 8.256675 4.810616 43 1 0 5.594220 6.522649 5.018289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243731 0.000000 3 F 5.953370 5.290929 0.000000 4 O 2.845713 4.925015 4.201575 0.000000 5 H 3.744267 5.129754 4.312499 0.981540 0.000000 6 N 7.596365 7.045578 4.060252 4.796661 4.074885 7 N 5.585052 6.060388 4.040694 2.739726 1.910094 8 N 5.634066 6.207003 2.976915 2.938627 2.485369 9 N 2.562884 5.663130 5.329753 4.203932 5.167958 10 N 9.352396 11.781414 12.259537 11.749295 12.726732 11 C 6.836794 6.575638 4.511993 4.001977 3.132261 12 C 6.900814 6.796555 3.013348 4.231488 3.727680 13 C 4.671809 6.140698 2.758359 2.414683 2.476413 14 C 3.356595 4.911219 2.959878 1.379176 1.913950 15 C 3.718939 3.692573 2.416251 2.485828 2.959375 16 C 3.616554 2.337380 3.602279 2.807780 3.191750 17 C 4.736992 1.344550 3.988286 4.126420 4.399213 18 C 5.666232 2.402205 3.558980 5.044560 5.344048 19 C 5.852422 3.582239 2.340021 4.856505 5.126668 20 C 5.129764 4.058499 1.353647 3.791213 4.066586 21 C 2.869561 4.873341 3.240930 2.400829 3.215040 22 C 1.743828 5.045409 4.666099 2.908888 3.875556 23 C 1.715040 6.073173 7.061423 4.514345 5.441324 24 C 2.543268 6.206946 6.653924 4.946136 5.920583 25 C 3.989326 7.224165 7.700665 6.400732 7.377576 26 C 4.705943 8.074592 9.034826 7.372406 8.335816 27 C 6.079792 9.159856 10.074747 8.703048 9.672921 28 C 6.767758 9.480726 9.963130 9.170496 10.148248 29 C 6.299435 8.775254 8.777033 8.418482 9.386657 30 C 4.984040 7.636624 7.567700 7.034843 8.002471 31 C 8.197346 10.737298 11.217829 10.596604 11.574226 32 H 7.351795 6.869091 5.486416 4.583876 3.632860 33 H 7.406478 7.253341 2.735471 4.922962 4.572673 34 H 3.017814 2.587288 4.481389 2.440280 2.840086 35 H 6.313994 2.662546 4.490359 6.026147 6.370818 36 H 3.733995 5.618763 3.033387 3.327307 4.060795 37 H 2.444795 6.687502 8.098297 5.282334 6.154142 38 H 4.431773 8.062312 9.373924 7.233856 8.165170 39 H 6.775803 9.904322 11.087873 9.497483 10.454871 40 H 7.123176 9.265488 8.916979 9.030756 9.980996 41 H 4.918363 7.240583 6.645491 6.581175 7.521357 42 H 5.268223 6.497233 2.224378 3.351875 3.512400 43 H 4.666802 6.968096 3.799094 2.601737 2.690856 6 7 8 9 10 6 N 0.000000 7 N 2.247677 0.000000 8 N 2.184439 1.354990 0.000000 9 N 8.198551 6.630934 6.149694 0.000000 10 N 15.699890 14.237419 13.664980 7.611669 0.000000 11 C 1.353691 1.319081 2.091542 7.831617 15.432628 12 C 1.321197 2.197969 1.339665 7.201371 14.603322 13 C 3.608979 2.433212 1.453643 4.891616 12.322750 14 C 4.483224 2.890850 2.442662 3.775005 11.368387 15 C 4.965942 3.797871 3.315929 3.605077 10.972860 16 C 5.588889 4.292723 4.233204 4.026115 11.130462 17 C 6.172358 5.240974 5.158875 4.839120 11.391692 18 C 6.438056 5.905166 5.525763 5.125290 11.273193 19 C 5.692952 5.403676 4.756954 5.071931 11.463130 20 C 4.804712 4.318653 3.555229 4.523671 11.464862 21 C 5.793849 4.354195 3.769427 2.409224 9.945437 22 C 7.091105 5.402525 5.044877 1.299074 8.870282 23 C 9.187158 7.247140 7.169014 2.303135 7.766394 24 C 9.310513 7.570366 7.251738 1.377634 6.860396 25 C 10.641742 8.983572 8.579082 2.458567 5.385946 26 C 11.817775 10.044548 9.751284 3.743053 4.826385 27 C 13.052808 11.344636 10.983129 4.878406 3.505801 28 C 13.233761 11.694545 11.182777 5.072180 2.591204 29 C 12.203514 10.806196 10.185055 4.219838 3.506397 30 C 10.876309 9.434272 8.846449 2.835683 4.827588 31 C 14.592897 13.099174 12.550728 6.472209 1.157478 32 H 2.150406 2.100002 3.132909 8.590048 16.197346 33 H 2.149021 3.227003 2.129052 7.346183 14.521544 34 H 5.902013 4.281902 4.497712 4.104698 11.206856 35 H 7.471243 6.986917 6.608941 5.581409 11.050088 36 H 6.047903 4.897474 4.045249 2.566106 9.703794 37 H 10.040185 8.017002 8.055400 3.346186 7.734601 38 H 11.857437 9.959889 9.808311 4.102861 5.626908 39 H 13.960674 12.182076 11.889632 5.843225 3.488102 40 H 12.522931 11.279718 10.553444 4.848457 3.489194 41 H 10.101617 8.807358 8.112561 2.457168 5.644326 42 H 3.934310 3.309070 2.068605 4.954092 12.122990 43 H 4.151450 2.777828 2.083190 5.077066 12.377215 11 12 13 14 15 11 C 0.000000 12 C 2.092723 0.000000 13 C 3.481909 2.538754 0.000000 14 C 4.071188 3.611913 1.516210 0.000000 15 C 4.722481 4.144822 2.695514 1.567338 0.000000 16 C 5.119000 5.058073 3.898458 2.589729 1.478787 17 C 5.839785 5.741816 4.984845 3.820013 2.449932 18 C 6.404106 5.875336 5.301500 4.368095 2.816794 19 C 5.879266 4.964205 4.502440 3.883246 2.436634 20 C 4.945236 3.922802 3.175725 2.672113 1.469096 21 C 5.501259 4.800787 2.594313 1.467655 1.580031 22 C 6.623447 6.177354 3.870922 2.617305 2.687381 23 C 8.502702 8.397765 6.064449 4.789584 4.902268 24 C 8.809076 8.383109 6.024110 4.833437 4.741394 25 C 10.211611 9.655579 7.300619 6.185193 5.973539 26 C 11.292572 10.882331 8.497474 7.339211 7.183872 27 C 12.585311 12.072709 9.695435 8.585080 8.357216 28 C 12.903589 12.176186 9.858414 8.844252 8.508560 29 C 11.978297 11.101209 8.855260 7.920959 7.521999 30 C 10.614306 9.798163 7.528856 6.553027 6.196529 31 C 14.300147 13.511574 11.214862 10.236709 9.863993 32 H 1.080584 3.137020 4.464554 4.892517 5.502776 33 H 3.150787 1.079884 2.880153 4.054350 4.431224 34 H 5.195982 5.483115 4.174795 2.766799 2.218759 35 H 7.460972 6.922838 6.344929 5.376669 3.812937 36 H 5.974489 4.903908 2.751039 2.175312 2.208792 37 H 9.267760 9.315223 7.002134 5.728809 5.881738 38 H 11.217740 11.003110 8.615781 7.403980 7.353773 39 H 13.433004 13.013714 10.618891 9.482061 9.290348 40 H 12.408793 11.375077 9.224677 8.393513 7.922581 41 H 9.943137 8.982735 6.799100 5.919396 5.499606 42 H 4.148565 2.668233 1.085165 2.174650 2.906698 43 H 3.892872 3.181063 1.092737 2.117166 3.557314 16 17 18 19 20 16 C 0.000000 17 C 1.344179 0.000000 18 C 2.411962 1.446474 0.000000 19 C 2.771247 2.377453 1.348593 0.000000 20 C 2.436995 2.724282 2.345930 1.333070 0.000000 21 C 2.639108 3.742297 4.081892 3.660143 2.647767 22 C 3.118932 4.178663 4.709563 4.631911 3.880442 23 C 4.785230 5.669303 6.417317 6.695149 6.158073 24 C 4.863214 5.630051 6.078844 6.235321 5.775526 25 C 6.108831 6.701927 6.964973 7.140320 6.829684 26 C 7.159720 7.726218 8.099298 8.398041 8.121547 27 C 8.364237 8.829310 9.069831 9.363496 9.177669 28 C 8.659740 9.038680 9.057074 9.244447 9.132034 29 C 7.821267 8.187589 8.064243 8.124034 8.010920 30 C 6.519316 6.986580 6.959810 6.996042 6.781563 31 C 10.019238 10.326465 10.261491 10.450813 10.407646 32 H 5.667087 6.319362 7.009099 6.635596 5.801874 33 H 5.513186 6.103634 5.987849 4.900092 3.913771 34 H 1.081340 2.107939 3.395051 3.852409 3.427203 35 H 3.307330 2.182443 1.088621 2.160068 3.324162 36 H 3.478054 4.396464 4.401780 3.723981 2.718969 37 H 5.620522 6.454282 7.289511 7.668669 7.171216 38 H 7.197375 7.825601 8.380205 8.758672 8.431024 39 H 9.213058 9.671131 9.982439 10.342655 10.165504 40 H 8.323434 8.610730 8.310331 8.275998 8.230209 41 H 5.990477 6.445904 6.275742 6.163572 5.934041 42 H 4.304112 5.235853 5.257287 4.249969 2.950001 43 H 4.680970 5.871032 6.284475 5.534390 4.205358 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890053 2.424737 0.000000 24 C 3.615433 2.219650 1.365221 0.000000 25 C 4.864184 3.588301 2.539101 1.474588 0.000000 26 C 6.102763 4.727240 3.023839 2.507614 1.399416 27 C 7.283054 5.975535 4.406201 3.776878 2.419857 28 C 7.447213 6.306987 5.211573 4.269209 2.794742 29 C 6.478284 5.512505 4.953632 3.762222 2.420021 30 C 5.119809 4.128451 3.772864 2.484400 1.398606 31 C 8.822843 7.722956 6.621691 5.702924 4.228469 32 H 6.332604 7.343021 9.050636 9.479241 10.912294 33 H 5.011134 6.458789 8.787163 8.609621 9.786443 34 H 2.953318 3.074931 4.323752 4.699881 6.034989 35 H 4.926572 5.369789 6.842616 6.420854 7.127500 36 H 1.084761 2.125369 4.475128 3.907388 4.939072 37 H 4.931754 3.482999 1.079533 2.208760 2.944557 38 H 6.306971 4.852753 2.724318 2.737099 2.160511 39 H 8.228531 6.869604 5.064592 4.650263 3.402035 40 H 6.931810 6.144079 5.894674 4.629233 3.402364 41 H 4.457527 3.725828 4.038952 2.673750 2.143461 42 H 2.760096 4.148705 6.475646 6.207046 7.351191 43 H 3.057464 4.072804 6.035124 6.086039 7.359295 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406306 1.398487 0.000000 29 C 2.783383 2.420959 1.397433 0.000000 30 C 2.408967 2.783266 2.406195 1.384283 0.000000 31 C 3.716977 2.452517 1.433727 2.452622 3.717745 32 H 11.926888 13.248515 13.644619 12.777076 11.402538 33 H 11.073936 12.194373 12.175614 11.024443 9.776711 34 H 6.943424 8.219938 8.686057 7.987443 6.666779 35 H 8.198201 9.055766 8.974824 8.013098 7.034695 36 H 6.269353 7.328410 7.304021 6.205370 4.916404 37 H 2.911877 4.247462 5.289313 5.314813 4.315980 38 H 1.083671 2.128578 3.382035 3.866978 3.397455 39 H 2.144447 1.083724 2.155153 3.402767 3.866985 40 H 3.867234 3.402896 2.154056 1.083857 2.145735 41 H 3.386922 3.865738 3.390425 2.143837 1.082522 42 H 8.630451 9.738840 9.747246 8.641535 7.375774 43 H 8.483214 9.689140 9.914730 8.979794 7.666404 31 32 33 34 35 31 C 0.000000 32 H 15.055411 0.000000 33 H 13.462482 4.166187 0.000000 34 H 10.076381 5.611014 6.084291 0.000000 35 H 10.093551 8.032588 6.980754 4.187733 0.000000 36 H 8.618109 6.902214 4.883437 3.962385 5.180694 37 H 6.628648 9.736456 9.759813 5.033371 7.659589 38 H 4.579202 11.773583 11.294971 6.821430 8.530722 39 H 2.673511 14.053479 13.176331 8.989092 9.943962 40 H 2.673744 13.255982 11.197988 8.608997 8.202878 41 H 4.593718 10.783382 8.887036 6.284866 6.399627 42 H 11.049771 5.198535 2.576502 4.789139 6.246933 43 H 11.270104 4.796628 3.546533 4.769319 7.312806 36 37 38 39 40 36 H 0.000000 37 H 5.545695 0.000000 38 H 6.632301 2.243325 0.000000 39 H 8.331733 4.693957 2.450945 0.000000 40 H 6.514423 6.336621 4.950810 4.297743 0.000000 41 H 4.098489 4.789752 4.289812 4.949462 2.475509 42 H 2.495788 7.477410 8.879868 10.715146 8.888882 43 H 3.193490 6.906284 8.545319 10.572568 9.395375 41 42 43 41 H 0.000000 42 H 6.538597 0.000000 43 H 7.012237 1.774848 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201121 0.0637639 0.0616260 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3321807806 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000269 -0.000303 0.000192 Rot= 1.000000 0.000006 -0.000008 -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= 35790348. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1759. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1029 315. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1759. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1175 244. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892543 A.U. after 6 cycles NFock= 6 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 -0.000006601 -0.000007424 0.000003116 2 9 0.000005854 0.000002532 0.000000049 3 9 0.000008528 -0.000003882 -0.000001012 4 8 0.000005014 -0.000015441 -0.000020781 5 1 -0.000005987 0.000004709 0.000014269 6 7 0.000006263 0.000009006 -0.000004704 7 7 0.000000192 0.000004529 -0.000004752 8 7 -0.000008976 0.000007821 -0.000002556 9 7 -0.000000587 0.000003950 0.000000455 10 7 -0.000012271 0.000021684 0.000044805 11 6 -0.000006906 -0.000018824 0.000009843 12 6 0.000005003 -0.000000887 0.000004567 13 6 0.000007650 -0.000002404 -0.000002816 14 6 -0.000009639 0.000020912 0.000006534 15 6 0.000011252 -0.000014563 -0.000015159 16 6 0.000000253 0.000014666 0.000001865 17 6 -0.000010200 -0.000012606 -0.000004374 18 6 0.000005872 0.000009649 0.000006131 19 6 0.000005243 0.000001348 -0.000006585 20 6 -0.000009005 -0.000001917 0.000007330 21 6 0.000004445 -0.000000987 0.000009076 22 6 0.000003519 0.000003870 -0.000002316 23 6 0.000003901 0.000000221 -0.000005375 24 6 -0.000004066 -0.000001714 0.000002060 25 6 0.000000387 0.000000650 -0.000000464 26 6 -0.000001809 -0.000003030 -0.000007153 27 6 -0.000004804 0.000001327 0.000010272 28 6 0.000000310 -0.000000601 -0.000001711 29 6 0.000001802 0.000008642 0.000002264 30 6 0.000001162 -0.000004936 0.000000518 31 6 0.000009938 -0.000027183 -0.000047847 32 1 -0.000000034 0.000000168 0.000000388 33 1 -0.000000744 -0.000000135 0.000006024 34 1 0.000000821 -0.000000129 -0.000001959 35 1 0.000001707 -0.000000424 0.000001875 36 1 -0.000001851 -0.000000311 0.000000256 37 1 0.000000034 0.000001098 -0.000000922 38 1 -0.000002857 0.000002813 0.000000333 39 1 -0.000000526 0.000000256 -0.000002730 40 1 -0.000000107 -0.000002966 -0.000000690 41 1 -0.000000307 -0.000000232 0.000000442 42 1 -0.000000992 0.000000396 0.000001662 43 1 -0.000000881 0.000000348 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047847 RMS 0.000009039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051326 RMS 0.000004815 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=-1.76D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.13D-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 --- 0.00140 0.00246 0.00604 0.01046 0.01117 Eigenvalues --- 0.01450 0.01522 0.01577 0.01723 0.01804 Eigenvalues --- 0.01833 0.01854 0.01967 0.02095 0.02119 Eigenvalues --- 0.02128 0.02146 0.02170 0.02176 0.02206 Eigenvalues --- 0.02209 0.02228 0.02235 0.02239 0.02335 Eigenvalues --- 0.02395 0.02473 0.02513 0.02519 0.02539 Eigenvalues --- 0.02630 0.02996 0.03466 0.03931 0.04691 Eigenvalues --- 0.05069 0.05491 0.05758 0.06451 0.06633 Eigenvalues --- 0.08620 0.08893 0.09261 0.10999 0.12643 Eigenvalues --- 0.13161 0.15535 0.15852 0.15986 0.15999 Eigenvalues --- 0.16000 0.16006 0.16016 0.16056 0.16145 Eigenvalues --- 0.16668 0.17779 0.18002 0.20338 0.21151 Eigenvalues --- 0.22043 0.22763 0.22963 0.23122 0.23493 Eigenvalues --- 0.23986 0.24043 0.24286 0.24790 0.24994 Eigenvalues --- 0.25009 0.25179 0.25836 0.25933 0.27821 Eigenvalues --- 0.29126 0.30166 0.31148 0.31545 0.32616 Eigenvalues --- 0.33264 0.33590 0.34434 0.35000 0.35091 Eigenvalues --- 0.35247 0.35306 0.35309 0.35416 0.35472 Eigenvalues --- 0.35476 0.35558 0.35671 0.35806 0.35915 Eigenvalues --- 0.35966 0.36139 0.36326 0.40370 0.42170 Eigenvalues --- 0.42741 0.43163 0.45685 0.46054 0.46543 Eigenvalues --- 0.46942 0.47846 0.48317 0.49337 0.49838 Eigenvalues --- 0.50359 0.51137 0.51925 0.52365 0.54561 Eigenvalues --- 0.55272 0.56254 0.58455 0.59863 0.64659 Eigenvalues --- 0.65361 0.71140 1.38949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.37393584D-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: 2.00512 -1.00512 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00072229 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29536 0.00001 -0.00001 0.00002 0.00001 3.29537 R2 3.24096 -0.00000 0.00001 -0.00001 -0.00000 3.24095 R3 2.54083 -0.00001 -0.00003 0.00000 -0.00003 2.54080 R4 2.55802 0.00001 0.00003 -0.00000 0.00003 2.55806 R5 1.85484 -0.00002 0.00003 -0.00003 -0.00000 1.85484 R6 2.60627 0.00001 -0.00003 0.00002 -0.00000 2.60626 R7 2.55810 0.00002 -0.00003 0.00003 0.00000 2.55811 R8 2.49670 0.00001 -0.00004 0.00001 -0.00002 2.49668 R9 2.56056 -0.00000 0.00002 -0.00001 0.00001 2.56057 R10 2.49270 -0.00001 0.00001 -0.00002 -0.00000 2.49270 R11 2.53160 -0.00001 0.00004 -0.00002 0.00002 2.53162 R12 2.74699 -0.00001 0.00000 -0.00002 -0.00001 2.74697 R13 2.45489 0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60335 0.00000 0.00001 0.00000 0.00001 2.60336 R15 2.18732 0.00005 0.00001 0.00002 0.00003 2.18735 R16 2.04201 -0.00000 -0.00000 0.00000 -0.00000 2.04201 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04068 R18 2.86522 -0.00000 0.00004 -0.00002 0.00002 2.86525 R19 2.05067 0.00000 -0.00000 0.00000 -0.00000 2.05066 R20 2.06497 -0.00000 -0.00001 -0.00000 -0.00001 2.06496 R21 2.96184 -0.00002 0.00000 -0.00006 -0.00006 2.96178 R22 2.77347 -0.00000 0.00000 -0.00001 -0.00000 2.77346 R23 2.79450 -0.00000 0.00001 0.00000 0.00001 2.79451 R24 2.77619 -0.00001 -0.00004 0.00000 -0.00003 2.77616 R25 2.98583 0.00001 0.00004 0.00002 0.00005 2.98588 R26 2.54013 -0.00000 0.00001 -0.00001 0.00000 2.54013 R27 2.04344 0.00000 -0.00001 0.00000 -0.00000 2.04343 R28 2.73344 0.00001 0.00001 0.00002 0.00002 2.73346 R29 2.54847 0.00000 0.00000 -0.00001 -0.00000 2.54847 R30 2.05719 -0.00000 0.00000 -0.00000 0.00000 2.05720 R31 2.51914 -0.00000 0.00000 -0.00001 -0.00000 2.51914 R32 2.79167 -0.00000 0.00000 -0.00001 -0.00001 2.79167 R33 2.04990 -0.00000 -0.00001 -0.00000 -0.00001 2.04989 R34 2.57989 -0.00000 0.00000 0.00000 0.00000 2.57990 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78657 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64451 0.00000 0.00001 -0.00000 0.00000 2.64452 R38 2.64298 -0.00000 0.00003 -0.00001 0.00002 2.64300 R39 2.61407 0.00000 -0.00002 0.00001 -0.00001 2.61406 R40 2.04784 -0.00000 -0.00000 -0.00000 -0.00001 2.04784 R41 2.64276 -0.00000 0.00001 -0.00001 0.00001 2.64277 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70935 -0.00000 -0.00000 -0.00000 -0.00001 2.70934 R45 2.61592 0.00000 -0.00002 0.00001 -0.00001 2.61590 R46 2.04819 -0.00000 0.00001 -0.00001 0.00000 2.04819 R47 2.04567 -0.00000 -0.00001 0.00000 -0.00001 2.04566 A1 1.55358 -0.00000 0.00002 -0.00001 0.00001 1.55359 A2 1.86985 -0.00000 0.00001 -0.00002 -0.00001 1.86985 A3 1.79677 -0.00000 0.00002 -0.00000 0.00002 1.79680 A4 1.79609 0.00000 0.00001 -0.00001 0.00001 1.79610 A5 1.90778 0.00001 -0.00003 0.00003 -0.00001 1.90777 A6 2.09491 -0.00001 -0.00001 -0.00001 -0.00002 2.09489 A7 2.28037 0.00000 0.00004 -0.00001 0.00003 2.28040 A8 1.95493 -0.00000 0.00000 -0.00001 -0.00001 1.95493 A9 1.99798 -0.00000 -0.00001 -0.00000 -0.00001 1.99796 A10 2.15933 0.00000 0.00003 -0.00000 0.00003 2.15936 A11 2.12587 0.00000 -0.00002 0.00001 -0.00001 2.12586 A12 1.92612 -0.00000 0.00001 -0.00002 -0.00001 1.92611 A13 2.21189 0.00001 0.00001 0.00003 0.00004 2.21192 A14 2.14518 -0.00000 -0.00002 -0.00001 -0.00002 2.14515 A15 1.93123 -0.00001 0.00003 -0.00005 -0.00003 1.93120 A16 1.88948 0.00000 0.00000 0.00001 0.00001 1.88949 A17 1.90182 0.00000 0.00001 0.00000 0.00002 1.90184 A18 1.96130 0.00000 0.00000 0.00000 0.00000 1.96131 A19 1.87401 0.00000 -0.00005 0.00003 -0.00002 1.87399 A20 1.90522 -0.00000 0.00000 0.00001 0.00001 1.90524 A21 1.97107 0.00000 0.00002 -0.00001 0.00001 1.97107 A22 2.00549 0.00000 -0.00001 0.00003 0.00002 2.00551 A23 2.00630 0.00000 0.00000 -0.00001 -0.00000 2.00630 A24 2.12725 -0.00001 -0.00000 -0.00003 -0.00003 2.12722 A25 2.10801 -0.00000 -0.00002 0.00001 -0.00002 2.10800 A26 2.03210 0.00001 0.00000 0.00005 0.00005 2.03214 A27 2.15123 -0.00001 0.00006 -0.00003 0.00003 2.15126 A28 1.94640 0.00000 0.00000 -0.00001 -0.00001 1.94639 A29 2.08087 0.00000 -0.00002 -0.00000 -0.00002 2.08085 A30 2.10305 -0.00000 -0.00004 0.00000 -0.00004 2.10301 A31 2.10044 0.00000 -0.00002 0.00001 -0.00000 2.10044 A32 2.08278 -0.00000 0.00000 -0.00001 -0.00001 2.08277 A33 2.09988 -0.00000 0.00002 -0.00001 0.00001 2.09989 A34 2.10767 0.00000 0.00003 0.00000 0.00003 2.10770 A35 2.07246 0.00000 -0.00004 0.00003 -0.00002 2.07244 A36 2.08673 -0.00001 0.00001 -0.00002 -0.00001 2.08672 A37 2.03345 0.00000 0.00002 -0.00002 0.00001 2.03346 A38 2.06206 -0.00000 -0.00005 0.00001 -0.00004 2.06203 A39 2.17253 0.00000 0.00004 0.00000 0.00004 2.17256 A40 2.13005 -0.00000 -0.00003 0.00001 -0.00002 2.13003 A41 2.05393 -0.00001 0.00001 -0.00002 -0.00001 2.05392 A42 2.11427 0.00001 -0.00003 0.00002 -0.00001 2.11426 A43 2.10725 0.00000 0.00002 -0.00001 0.00001 2.10727 A44 2.18919 0.00001 -0.00001 -0.00000 -0.00001 2.18918 A45 2.02648 -0.00000 0.00002 0.00000 0.00003 2.02651 A46 2.14690 0.00001 0.00003 -0.00000 0.00003 2.14693 A47 1.93017 -0.00000 0.00004 -0.00001 0.00003 1.93020 A48 1.94050 -0.00000 -0.00004 0.00001 -0.00002 1.94048 A49 1.98896 -0.00000 -0.00001 0.00001 -0.00000 1.98896 A50 2.19495 0.00000 0.00001 -0.00001 0.00000 2.19495 A51 2.09900 -0.00000 0.00000 0.00000 0.00000 2.09900 A52 1.93385 0.00000 -0.00002 0.00002 -0.00001 1.93385 A53 2.10028 -0.00000 0.00004 -0.00001 0.00002 2.10030 A54 2.24904 -0.00000 -0.00002 -0.00000 -0.00002 2.24902 A55 1.99339 -0.00000 0.00001 -0.00000 0.00001 1.99340 A56 2.07766 0.00000 0.00000 -0.00000 0.00000 2.07766 A57 2.21213 0.00000 -0.00001 0.00001 -0.00001 2.21213 A58 2.12027 0.00000 -0.00001 0.00000 -0.00000 2.12027 A59 2.08863 -0.00000 -0.00000 -0.00000 -0.00000 2.08863 A60 2.07428 -0.00000 0.00001 -0.00000 0.00001 2.07429 A61 2.10877 0.00000 -0.00001 0.00000 -0.00000 2.10876 A62 2.10149 0.00000 -0.00000 0.00001 0.00000 2.10149 A63 2.07293 -0.00000 0.00001 -0.00001 0.00000 2.07293 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00001 2.09036 A65 2.09885 -0.00000 0.00001 -0.00000 0.00000 2.09885 A66 2.09397 0.00000 -0.00000 0.00001 0.00000 2.09397 A67 2.09385 0.00000 0.00001 0.00001 0.00001 2.09387 A68 2.09395 -0.00000 -0.00001 -0.00000 -0.00001 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 0.00000 2.09538 A70 2.09030 -0.00000 0.00000 -0.00001 -0.00001 2.09030 A71 2.09355 0.00000 -0.00001 0.00001 0.00000 2.09355 A72 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A73 2.10880 0.00000 -0.00001 0.00001 -0.00000 2.10880 A74 2.07636 -0.00000 -0.00001 0.00000 -0.00001 2.07635 A75 2.09803 -0.00000 0.00002 -0.00001 0.00001 2.09804 A76 3.14144 0.00001 0.00000 0.00004 0.00004 3.14148 A77 3.14183 0.00000 -0.00000 0.00004 0.00004 3.14187 D1 0.00932 0.00000 0.00010 -0.00016 -0.00006 0.00927 D2 3.12541 0.00000 0.00007 -0.00008 -0.00001 3.12540 D3 -0.00804 0.00000 -0.00010 0.00017 0.00007 -0.00797 D4 3.13915 0.00000 0.00005 0.00007 0.00012 3.13927 D5 -0.81279 0.00000 0.00013 -0.00005 0.00008 -0.81271 D6 1.73492 -0.00001 0.00013 -0.00008 0.00005 1.73497 D7 2.95588 0.00000 0.00014 -0.00004 0.00010 2.95598 D8 -0.00825 0.00000 -0.00006 0.00004 -0.00003 -0.00828 D9 3.13396 -0.00000 -0.00003 0.00001 -0.00001 3.13394 D10 0.00779 -0.00000 0.00011 -0.00006 0.00005 0.00784 D11 -3.13157 0.00000 -0.00003 0.00002 -0.00001 -3.13158 D12 -0.00001 0.00000 0.00007 -0.00004 0.00003 0.00002 D13 3.12631 0.00000 -0.00005 0.00007 0.00002 3.12633 D14 0.00523 -0.00000 -0.00001 0.00000 -0.00000 0.00523 D15 -3.13696 -0.00000 -0.00004 0.00002 -0.00002 -3.13698 D16 -0.00518 -0.00000 -0.00012 0.00007 -0.00005 -0.00523 D17 3.13428 -0.00000 0.00001 -0.00001 0.00001 3.13429 D18 -3.12934 -0.00000 0.00002 -0.00006 -0.00004 -3.12938 D19 0.01011 -0.00000 0.00015 -0.00013 0.00002 0.01013 D20 -0.87166 -0.00000 -0.00008 0.00003 -0.00006 -0.87172 D21 -3.02807 0.00000 -0.00011 0.00005 -0.00005 -3.02813 D22 1.18496 -0.00000 -0.00012 0.00003 -0.00009 1.18488 D23 2.25094 0.00000 -0.00023 0.00016 -0.00007 2.25087 D24 0.09452 0.00000 -0.00026 0.00019 -0.00007 0.09445 D25 -1.97563 -0.00000 -0.00027 0.00017 -0.00010 -1.97573 D26 -0.00786 -0.00000 -0.00008 0.00010 0.00003 -0.00783 D27 -3.12549 -0.00000 -0.00004 0.00002 -0.00002 -3.12550 D28 0.00144 0.00000 -0.00001 0.00004 0.00003 0.00147 D29 -3.14031 0.00000 -0.00003 -0.00002 -0.00005 -3.14036 D30 1.14924 -0.00000 -0.00006 0.00005 -0.00001 1.14923 D31 -1.35170 0.00000 -0.00005 0.00005 0.00000 -1.35170 D32 -2.66012 -0.00000 -0.00006 0.00003 -0.00002 -2.66014 D33 -3.01953 -0.00000 -0.00003 0.00003 -0.00001 -3.01954 D34 0.76271 0.00000 -0.00003 0.00003 0.00000 0.76272 D35 -0.54571 -0.00000 -0.00003 0.00001 -0.00002 -0.54573 D36 -0.92432 -0.00000 -0.00006 0.00006 0.00000 -0.92432 D37 2.85792 0.00000 -0.00005 0.00006 0.00001 2.85793 D38 1.54951 0.00000 -0.00006 0.00004 -0.00001 1.54949 D39 -0.03874 0.00000 0.00004 0.00001 0.00006 -0.03868 D40 -2.56375 0.00000 -0.00007 0.00001 -0.00006 -2.56381 D41 2.45068 -0.00000 0.00005 -0.00000 0.00004 2.45072 D42 -0.07433 -0.00000 -0.00006 -0.00001 -0.00007 -0.07440 D43 0.10025 -0.00000 0.00005 -0.00006 -0.00002 0.10024 D44 2.67306 -0.00000 -0.00002 -0.00002 -0.00004 2.67302 D45 -2.36108 -0.00000 0.00004 -0.00005 -0.00000 -2.36108 D46 0.21173 -0.00000 -0.00002 -0.00001 -0.00003 0.21171 D47 -2.85449 0.00000 -0.00013 -0.00004 -0.00017 -2.85465 D48 0.30153 0.00000 -0.00009 -0.00007 -0.00016 0.30137 D49 -0.25949 -0.00000 -0.00001 -0.00004 -0.00005 -0.25955 D50 2.89652 -0.00000 0.00003 -0.00007 -0.00004 2.89648 D51 2.31914 -0.00000 -0.00012 -0.00006 -0.00018 2.31897 D52 -0.80803 -0.00000 -0.00008 -0.00009 -0.00017 -0.80819 D53 0.03443 0.00000 0.00014 0.00011 0.00025 0.03467 D54 3.04420 0.00000 0.00017 0.00002 0.00020 3.04440 D55 -2.51686 0.00000 0.00003 0.00009 0.00012 -2.51674 D56 0.49291 0.00000 0.00007 -0.00000 0.00007 0.49298 D57 1.19579 0.00000 0.00013 0.00010 0.00024 1.19603 D58 -2.07762 0.00000 0.00017 0.00002 0.00019 -2.07743 D59 -0.21379 0.00000 0.00004 0.00008 0.00011 -0.21367 D60 -2.56609 0.00000 0.00002 0.00006 0.00008 -2.56601 D61 2.31375 0.00000 -0.00007 0.00006 -0.00001 2.31374 D62 -0.03856 0.00000 -0.00008 0.00004 -0.00004 -0.03859 D63 3.13342 -0.00000 0.00001 -0.00002 -0.00001 3.13341 D64 -0.20377 0.00000 0.00002 0.00000 0.00003 -0.20374 D65 -0.02274 0.00000 -0.00003 0.00001 -0.00002 -0.02276 D66 2.92326 0.00000 -0.00002 0.00003 0.00002 2.92328 D67 -2.84783 0.00000 -0.00006 0.00010 0.00004 -2.84779 D68 0.47142 0.00000 -0.00010 0.00009 -0.00001 0.47141 D69 0.48541 0.00000 -0.00008 0.00008 0.00000 0.48541 D70 -2.47853 0.00000 -0.00012 0.00007 -0.00005 -2.47858 D71 -0.25804 -0.00000 0.00013 -0.00013 0.00000 -0.25803 D72 2.69338 -0.00000 0.00017 -0.00012 0.00005 2.69344 D73 2.76435 0.00000 -0.00009 -0.00001 -0.00010 2.76426 D74 -0.24083 0.00000 -0.00013 0.00009 -0.00005 -0.24087 D75 -0.09295 0.00000 -0.00035 -0.00002 -0.00037 -0.09332 D76 3.02165 0.00000 -0.00039 0.00006 -0.00032 3.02133 D77 1.24565 -0.00000 -0.00035 -0.00006 -0.00041 1.24524 D78 -1.92293 -0.00000 -0.00039 0.00003 -0.00036 -1.92330 D79 -2.68922 -0.00000 -0.00030 -0.00006 -0.00036 -2.68959 D80 0.42538 -0.00000 -0.00034 0.00003 -0.00031 0.42507 D81 0.00560 -0.00000 0.00008 -0.00016 -0.00007 0.00553 D82 -3.13582 0.00000 0.00011 -0.00009 0.00002 -3.13580 D83 3.14098 -0.00000 -0.00009 -0.00004 -0.00013 3.14085 D84 -0.00043 -0.00000 -0.00007 0.00002 -0.00004 -0.00048 D85 -3.13359 -0.00000 -0.00085 -0.00006 -0.00091 -3.13450 D86 0.00802 -0.00000 -0.00086 -0.00006 -0.00092 0.00710 D87 0.00782 -0.00000 -0.00088 -0.00013 -0.00100 0.00682 D88 -3.13375 -0.00000 -0.00088 -0.00013 -0.00101 -3.13476 D89 -3.14104 -0.00000 -0.00006 -0.00000 -0.00006 -3.14110 D90 0.00124 -0.00000 -0.00011 -0.00001 -0.00012 0.00111 D91 0.00054 -0.00000 -0.00005 -0.00000 -0.00005 0.00049 D92 -3.14037 -0.00000 -0.00011 -0.00001 -0.00011 -3.14049 D93 3.14138 0.00000 0.00005 0.00000 0.00005 3.14143 D94 -0.00021 0.00000 0.00004 0.00001 0.00005 -0.00016 D95 -0.00019 0.00000 0.00004 0.00000 0.00004 -0.00015 D96 3.14140 0.00000 0.00003 0.00000 0.00004 3.14144 D97 -0.00046 0.00000 0.00003 0.00000 0.00003 -0.00044 D98 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D99 3.14046 0.00000 0.00008 0.00001 0.00009 3.14054 D100 -0.00074 0.00000 0.00005 0.00000 0.00006 -0.00069 D101 0.00004 0.00000 0.00001 0.00000 0.00001 0.00005 D102 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14122 D103 3.14124 0.00000 0.00004 0.00000 0.00004 3.14128 D104 -0.00002 0.00000 0.00003 -0.00000 0.00003 0.00001 D105 0.00030 -0.00000 -0.00002 -0.00000 -0.00002 0.00028 D106 -3.14153 -0.00000 -0.00001 -0.00000 -0.00002 -3.14154 D107 3.14156 0.00000 -0.00002 0.00000 -0.00001 3.14155 D108 -0.00026 0.00000 -0.00001 0.00000 -0.00000 -0.00027 D109 -0.00022 -0.00000 -0.00000 -0.00000 -0.00001 -0.00023 D110 3.14137 -0.00000 0.00000 -0.00000 0.00000 3.14137 D111 -3.14158 -0.00000 -0.00001 -0.00000 -0.00001 -3.14159 D112 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004043 0.000006 NO RMS Displacement 0.000722 0.000004 NO Predicted change in Energy=-1.186969D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727612 5.278079 7.316279 2 9 0 -1.125079 7.883161 3.771159 3 9 0 3.834112 9.717741 3.955594 4 8 0 3.137725 5.678081 4.877110 5 1 0 3.376290 5.429667 3.957982 6 7 0 5.322139 7.402657 0.970515 7 7 0 4.497913 5.999264 2.520724 8 7 0 4.998376 7.111472 3.111104 9 7 0 2.016150 7.547559 8.471529 10 7 0 -0.445358 9.372437 15.439188 11 6 0 4.712415 6.224204 1.238787 12 6 0 5.479913 7.934108 2.169762 13 6 0 4.933409 7.260152 4.555656 14 6 0 3.529144 6.988036 5.058573 15 6 0 2.380654 8.045425 4.919463 16 6 0 1.043777 7.522409 4.564446 17 6 0 0.090281 8.351165 4.105282 18 6 0 0.283869 9.781745 4.196317 19 6 0 1.559721 10.218493 4.183941 20 6 0 2.590453 9.396917 4.383136 21 6 0 3.037803 7.616033 6.290728 22 6 0 2.288086 6.928751 7.362149 23 6 0 1.085577 5.483430 8.893295 24 6 0 1.331361 6.743937 9.356482 25 6 0 0.942120 7.293223 10.668423 26 6 0 0.252946 6.519731 11.609232 27 6 0 -0.106066 7.049100 12.835771 28 6 0 0.222367 8.373183 13.143530 29 6 0 0.910820 9.156023 12.212929 30 6 0 1.264702 8.615963 10.988461 31 6 0 -0.147180 8.926177 14.413646 32 1 0 4.419022 5.513951 0.479103 33 1 0 5.925504 8.890749 2.398748 34 1 0 0.836543 6.468643 4.690634 35 1 0 -0.577601 10.402225 4.437088 36 1 0 3.644963 8.420737 6.691361 37 1 0 0.574078 4.669247 9.384071 38 1 0 -0.008830 5.491671 11.388091 39 1 0 -0.639714 6.441822 13.557496 40 1 0 1.165255 10.182163 12.451775 41 1 0 1.797918 9.215979 10.262162 42 1 0 5.277542 8.257212 4.810659 43 1 0 5.594272 6.523277 5.018620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243298 0.000000 3 F 5.953331 5.290867 0.000000 4 O 2.845693 4.925139 4.201547 0.000000 5 H 3.744233 5.129996 4.312446 0.981539 0.000000 6 N 7.596261 7.045645 4.060116 4.796594 4.074798 7 N 5.584983 6.060586 4.040614 2.739677 1.910024 8 N 5.634068 6.207083 2.976796 2.938606 2.485323 9 N 2.562888 5.663340 5.329948 4.203894 5.167935 10 N 9.352391 11.782311 12.259935 11.749223 12.726686 11 C 6.836674 6.575818 4.511902 4.001911 3.132178 12 C 6.900789 6.796542 3.013172 4.231458 3.727625 13 C 4.671915 6.140753 2.758310 2.414697 2.476390 14 C 3.356593 4.911260 2.959874 1.379174 1.913944 15 C 3.718789 3.692573 2.416242 2.485813 2.959380 16 C 3.616246 2.337388 3.602243 2.807832 3.191862 17 C 4.736583 1.344532 3.988259 4.126500 4.399398 18 C 5.665825 2.402190 3.558970 5.044604 5.344199 19 C 5.852130 3.582222 2.340032 4.856533 5.126776 20 C 5.129586 4.058466 1.353665 3.791208 4.066617 21 C 2.869562 4.873312 3.241008 2.400824 3.215039 22 C 1.743833 5.045374 4.666184 2.908862 3.875538 23 C 1.715038 6.073054 7.061496 4.514304 5.441284 24 C 2.543262 6.207074 6.654087 4.946087 5.920545 25 C 3.989320 7.224513 7.700908 6.400678 7.377537 26 C 4.705931 8.074236 9.034943 7.372367 8.335776 27 C 6.079776 9.159761 10.074928 8.702997 9.672875 28 C 6.767739 9.481407 9.963469 9.170420 10.148193 29 C 6.299427 8.776591 8.777513 8.418398 9.386609 30 C 4.984042 7.637898 7.568156 7.034769 8.002432 31 C 8.197321 10.738095 11.218204 10.596521 11.574167 32 H 7.351619 6.869341 5.486343 4.583789 3.632766 33 H 7.406470 7.253239 2.735253 4.922929 4.572613 34 H 3.017526 2.587326 4.481333 2.440328 2.840170 35 H 6.313527 2.662494 4.490386 6.026176 6.370960 36 H 3.734041 5.618707 3.033548 3.327305 4.060794 37 H 2.444806 6.687388 8.098362 5.282304 6.154110 38 H 4.431761 8.061197 9.373894 7.233840 8.165134 39 H 6.775789 9.903809 11.087979 9.497445 10.454828 40 H 7.123174 9.267369 8.917599 9.030667 9.980953 41 H 4.918356 7.242474 6.646100 6.581078 7.521310 42 H 5.268337 6.497233 2.224359 3.351887 3.512382 43 H 4.666993 6.968151 3.799051 2.601732 2.690796 6 7 8 9 10 6 N 0.000000 7 N 2.247667 0.000000 8 N 2.184430 1.354997 0.000000 9 N 8.198523 6.630871 6.149634 0.000000 10 N 15.699890 14.237308 13.664840 7.611667 0.000000 11 C 1.353692 1.319079 2.091551 7.831581 15.432607 12 C 1.321184 2.197980 1.339676 7.201343 14.603263 13 C 3.608969 2.433196 1.453636 4.891530 12.322506 14 C 4.483186 2.890824 2.442645 3.774982 11.368342 15 C 4.965852 3.797831 3.315856 3.605260 10.973236 16 C 5.588834 4.292765 4.233193 4.026343 11.131044 17 C 6.172420 5.241134 5.158936 4.839304 11.392424 18 C 6.438169 5.905332 5.525814 5.125410 11.273928 19 C 5.693051 5.403810 4.756985 5.072044 11.463714 20 C 4.804702 4.318684 3.555196 4.523816 11.465297 21 C 5.793823 4.354170 3.769408 2.409223 9.945435 22 C 7.091054 5.402470 5.044843 1.299075 8.870281 23 C 9.187074 7.247054 7.168978 2.303146 7.766393 24 C 9.310461 7.570284 7.251678 1.377638 6.860397 25 C 10.641709 8.983486 8.579005 2.458572 5.385946 26 C 11.817724 10.044483 9.751280 3.743061 4.826399 27 C 13.052766 11.344557 10.983094 4.878408 3.505823 28 C 13.233741 11.694436 11.182655 5.072171 2.591217 29 C 12.203520 10.806073 10.184867 4.219833 3.506394 30 C 10.876311 9.434158 8.846274 2.835685 4.827580 31 C 14.592887 13.099058 12.550592 6.472198 1.157495 32 H 2.150422 2.099992 3.132914 8.590007 16.197353 33 H 2.149027 3.227008 2.129048 7.346147 14.521466 34 H 5.901885 4.281876 4.497666 4.104960 11.207440 35 H 7.471377 6.987086 6.608995 5.581521 11.050979 36 H 6.047932 4.897476 4.045262 2.566022 9.703656 37 H 10.040097 8.016918 8.055370 3.346189 7.734577 38 H 11.857361 9.959850 9.808384 4.102872 5.626925 39 H 13.960623 12.182012 11.889643 5.843230 3.488129 40 H 12.522966 11.279586 10.553204 4.848456 3.489178 41 H 10.101633 8.807219 8.112307 2.457156 5.644321 42 H 3.934331 3.309071 2.068609 4.954014 12.122745 43 H 4.151448 2.777783 2.083191 5.076879 12.376716 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481902 2.538774 0.000000 14 C 4.071158 3.611894 1.516222 0.000000 15 C 4.722429 4.144714 2.695472 1.567307 0.000000 16 C 5.119008 5.057994 3.898473 2.589742 1.478791 17 C 5.839938 5.741803 4.984880 3.820034 2.449934 18 C 6.404303 5.875335 5.301488 4.368078 2.816781 19 C 5.879435 4.964195 4.502413 3.883228 2.436627 20 C 4.945276 3.922730 3.175684 2.672089 1.469079 21 C 5.501238 4.800774 2.594311 1.467652 1.580060 22 C 6.623391 6.177328 3.870912 2.617289 2.687423 23 C 8.502599 8.397732 6.064459 4.789568 4.902283 24 C 8.809008 8.383075 6.024049 4.833411 4.741521 25 C 10.211561 9.655545 7.300508 6.185165 5.973753 26 C 11.292490 10.882337 8.497523 7.339205 7.183863 27 C 12.585239 12.072702 9.695419 8.585062 8.357294 28 C 12.903548 12.176131 9.858212 8.844204 8.508872 29 C 11.978292 11.101121 8.854907 7.920897 7.522531 30 C 10.614300 9.798080 7.528520 6.552970 6.197063 31 C 14.300113 13.511516 11.214633 10.236657 9.864338 32 H 1.080583 3.137033 4.464537 4.892479 5.502736 33 H 3.150802 1.079884 2.880165 4.054322 4.431088 34 H 5.195901 5.482998 4.174807 2.766812 2.218757 35 H 7.461184 6.922850 6.344912 5.376642 3.812934 36 H 5.974510 4.903948 2.751052 2.175326 2.208836 37 H 9.267652 9.315191 7.002153 5.728799 5.881752 38 H 11.217626 11.003154 8.615998 7.403998 7.353532 39 H 13.432916 13.013733 10.618968 9.482058 9.290305 40 H 12.408823 11.374965 9.224199 8.393442 7.923293 41 H 9.943154 8.982607 6.798586 5.919309 5.500382 42 H 4.148584 2.668274 1.085165 2.174664 2.906657 43 H 3.892846 3.181118 1.092731 2.117157 3.557262 16 17 18 19 20 16 C 0.000000 17 C 1.344181 0.000000 18 C 2.411966 1.446487 0.000000 19 C 2.771254 2.377468 1.348592 0.000000 20 C 2.436977 2.724272 2.345916 1.333069 0.000000 21 C 2.639120 3.742256 4.081792 3.660065 2.647750 22 C 3.118954 4.178611 4.709454 4.631838 3.880437 23 C 4.785198 5.669179 6.417153 6.695047 6.158049 24 C 4.863367 5.630148 6.078884 6.235373 5.775621 25 C 6.109125 6.702216 6.965214 7.140529 6.829888 26 C 7.159595 7.725923 8.098951 8.397825 8.121491 27 C 8.364268 8.829233 9.069706 9.363443 9.177717 28 C 8.660209 9.039241 9.057619 9.244887 9.132381 29 C 7.822127 8.188713 8.065400 8.124935 8.011546 30 C 6.520171 6.987670 6.960912 6.996902 6.782170 31 C 10.019765 10.327120 10.262145 10.451338 10.408044 32 H 5.667116 6.319569 7.009368 6.635822 5.801944 33 H 5.513063 6.103543 5.987752 4.899988 3.913639 34 H 1.081338 2.107944 3.395061 3.852414 3.427177 35 H 3.307329 2.182432 1.088621 2.160090 3.324172 36 H 3.478064 4.396408 4.401652 3.723884 2.718974 37 H 5.620493 6.454161 7.289352 7.668571 7.171191 38 H 7.196806 7.824695 8.379262 8.758024 8.430695 39 H 9.212859 9.670721 9.981973 10.342355 10.165405 40 H 8.324603 8.612321 8.312026 8.277319 8.231084 41 H 5.991734 6.447566 6.277493 6.164945 5.934965 42 H 4.304105 5.235844 5.257223 4.249894 2.949941 43 H 4.680977 5.871054 6.284440 5.534340 4.205304 21 22 23 24 25 21 C 0.000000 22 C 1.477286 0.000000 23 C 3.890056 2.424745 0.000000 24 C 3.615432 2.219650 1.365222 0.000000 25 C 4.864187 3.588303 2.539097 1.474589 0.000000 26 C 6.102770 4.727242 3.023824 2.507614 1.399419 27 C 7.283056 5.975532 4.406184 3.776873 2.419852 28 C 7.447205 6.306977 5.211556 4.269197 2.794730 29 C 6.478278 5.512501 4.953630 3.762220 2.420021 30 C 5.119808 4.128455 3.772873 2.484407 1.398615 31 C 8.822833 7.722943 6.621667 5.702908 4.228452 32 H 6.332574 7.342947 9.050492 9.479155 10.912237 33 H 5.011111 6.458761 8.787142 8.609589 9.786406 34 H 2.953363 3.075007 4.323774 4.700082 6.035317 35 H 4.926459 5.369652 6.842403 6.420876 7.127762 36 H 1.084757 2.125346 4.475125 3.907338 4.938996 37 H 4.931760 3.483009 1.079530 2.208750 2.944531 38 H 6.306980 4.852756 2.724299 2.737100 2.160513 39 H 8.228537 6.869603 5.064575 4.650261 3.402032 40 H 6.931808 6.144082 5.894678 4.629236 3.402368 41 H 4.457514 3.725823 4.038954 2.673747 2.143462 42 H 2.760099 4.148706 6.475675 6.207001 7.351093 43 H 3.057435 4.072764 6.035125 6.085899 7.359051 26 27 28 29 30 26 C 0.000000 27 C 1.383300 0.000000 28 C 2.406303 1.398492 0.000000 29 C 2.783395 2.420973 1.397435 0.000000 30 C 2.408983 2.783275 2.406186 1.384276 0.000000 31 C 3.716964 2.452508 1.433722 2.452621 3.717733 32 H 11.926758 13.248409 13.644590 12.777122 11.402579 33 H 11.073964 12.194382 12.175549 11.024317 9.776592 34 H 6.943357 8.220018 8.686538 7.988270 6.667603 35 H 8.197757 9.055587 8.975472 8.014494 7.036000 36 H 6.269375 7.328395 7.303898 6.205151 4.916180 37 H 2.911831 4.247414 5.289270 5.314790 4.315970 38 H 1.083668 2.128571 3.382030 3.866987 3.397468 39 H 2.144445 1.083723 2.155159 3.402779 3.866993 40 H 3.867247 3.402909 2.154059 1.083858 2.145731 41 H 3.386929 3.865744 3.390420 2.143835 1.082519 42 H 8.630528 9.738850 9.747051 8.641165 7.375420 43 H 8.483275 9.689076 9.914318 8.979096 7.665737 31 32 33 34 35 31 C 0.000000 32 H 15.055397 0.000000 33 H 13.462412 4.166208 0.000000 34 H 10.076912 5.610935 6.084149 0.000000 35 H 10.094339 8.032877 6.980672 4.187738 0.000000 36 H 8.617976 6.902225 4.883473 3.962424 5.180549 37 H 6.628596 9.736302 9.759794 5.033395 7.659376 38 H 4.579186 11.773377 11.295059 6.820929 8.529565 39 H 2.673500 14.053331 13.176380 8.988954 9.943364 40 H 2.673747 13.256096 11.197816 8.610087 8.204949 41 H 4.593714 10.783480 8.886846 6.286018 6.401700 42 H 11.049547 5.198549 2.576536 4.789140 6.246867 43 H 11.269637 4.796578 3.546599 4.769334 7.312759 36 37 38 39 40 36 H 0.000000 37 H 5.545692 0.000000 38 H 6.632414 2.243270 0.000000 39 H 8.331769 4.693910 2.450942 0.000000 40 H 6.514135 6.336603 4.950820 4.297754 0.000000 41 H 4.098122 4.789739 4.289816 4.949467 2.475516 42 H 2.495816 7.477444 8.880122 10.715257 8.888364 43 H 3.193466 6.906297 8.545709 10.572683 9.394437 41 42 43 41 H 0.000000 42 H 6.538036 0.000000 43 H 7.011255 1.774851 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201022 0.0637617 0.0616263 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3310051456 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000267 -0.000327 0.000201 Rot= 1.000000 0.000007 -0.000007 -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= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1153 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2425 2010. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892545 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 0.000000357 -0.000010427 0.000006326 2 9 -0.000003813 -0.000004109 -0.000001506 3 9 -0.000002302 -0.000001917 0.000003454 4 8 0.000003877 -0.000015559 -0.000018484 5 1 -0.000007047 0.000003982 0.000011448 6 7 0.000001556 0.000010517 -0.000021814 7 7 0.000005100 0.000008056 -0.000002051 8 7 -0.000010515 0.000005911 -0.000012960 9 7 -0.000001743 0.000000376 0.000002692 10 7 -0.000003472 0.000004381 0.000007776 11 6 -0.000003993 -0.000015847 0.000015997 12 6 0.000008127 -0.000012715 0.000023357 13 6 -0.000003449 -0.000003648 0.000000760 14 6 0.000000758 0.000023894 0.000003547 15 6 0.000004150 -0.000017541 -0.000003876 16 6 -0.000002219 0.000015062 0.000000374 17 6 0.000005868 -0.000002382 -0.000002141 18 6 0.000002476 0.000004850 0.000004159 19 6 0.000003265 -0.000002043 -0.000005734 20 6 0.000004077 0.000007755 -0.000001361 21 6 0.000000338 -0.000003488 0.000009112 22 6 -0.000001769 0.000003259 -0.000004759 23 6 -0.000000705 0.000008377 -0.000007744 24 6 0.000000384 -0.000001016 0.000004254 25 6 0.000002207 0.000005049 0.000000395 26 6 0.000001248 0.000000049 -0.000011071 27 6 -0.000003478 0.000007447 0.000011525 28 6 -0.000002728 -0.000005321 -0.000001288 29 6 -0.000000650 0.000009129 0.000007196 30 6 -0.000000851 -0.000016426 -0.000004858 31 6 0.000002726 -0.000006833 -0.000008791 32 1 0.000000495 0.000001595 -0.000001863 33 1 -0.000000596 0.000000619 0.000003070 34 1 -0.000000256 -0.000001540 -0.000002317 35 1 0.000004368 0.000001979 0.000002989 36 1 -0.000000487 0.000002086 -0.000000904 37 1 -0.000000945 -0.000001100 -0.000002428 38 1 -0.000002939 0.000000881 -0.000000327 39 1 -0.000000663 0.000000491 -0.000002109 40 1 -0.000000409 -0.000003475 -0.000000315 41 1 0.000000708 0.000000971 -0.000000715 42 1 -0.000001050 0.000000061 0.000001483 43 1 0.000003993 -0.000001392 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023894 RMS 0.000006904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013766 RMS 0.000003334 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= -1.57D-08 DEPred=-1.19D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 2.26D-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 --- 0.00109 0.00212 0.00549 0.01028 0.01105 Eigenvalues --- 0.01456 0.01483 0.01557 0.01727 0.01804 Eigenvalues --- 0.01854 0.01873 0.01967 0.02092 0.02119 Eigenvalues --- 0.02127 0.02170 0.02176 0.02206 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02333 0.02391 Eigenvalues --- 0.02444 0.02460 0.02514 0.02534 0.02593 Eigenvalues --- 0.02643 0.03013 0.03580 0.04190 0.04701 Eigenvalues --- 0.05208 0.05506 0.05780 0.06525 0.06740 Eigenvalues --- 0.08546 0.08843 0.09334 0.11095 0.12718 Eigenvalues --- 0.13283 0.15833 0.15880 0.15963 0.15992 Eigenvalues --- 0.16000 0.16000 0.16008 0.16084 0.16325 Eigenvalues --- 0.16662 0.17819 0.18059 0.20400 0.21155 Eigenvalues --- 0.22042 0.22711 0.22943 0.23003 0.23498 Eigenvalues --- 0.23929 0.24119 0.24321 0.24761 0.24998 Eigenvalues --- 0.25028 0.25337 0.25894 0.26037 0.27926 Eigenvalues --- 0.29493 0.30159 0.31503 0.31602 0.33123 Eigenvalues --- 0.33246 0.33515 0.34588 0.35012 0.35087 Eigenvalues --- 0.35250 0.35301 0.35359 0.35431 0.35475 Eigenvalues --- 0.35491 0.35563 0.35692 0.35808 0.35944 Eigenvalues --- 0.36001 0.36127 0.36340 0.40374 0.42196 Eigenvalues --- 0.42749 0.43416 0.45645 0.46025 0.46690 Eigenvalues --- 0.47011 0.47878 0.48255 0.49467 0.49876 Eigenvalues --- 0.50422 0.51463 0.52362 0.52816 0.54509 Eigenvalues --- 0.55950 0.56295 0.58347 0.60285 0.64629 Eigenvalues --- 0.65826 0.69669 1.43810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.15316607D-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: 2.26168 -1.26168 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00098956 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29537 0.00001 0.00001 0.00000 0.00001 3.29538 R2 3.24095 -0.00000 -0.00000 -0.00000 -0.00001 3.24094 R3 2.54080 0.00001 -0.00004 0.00002 -0.00002 2.54077 R4 2.55806 -0.00000 0.00004 -0.00001 0.00003 2.55808 R5 1.85484 -0.00001 -0.00000 -0.00001 -0.00001 1.85483 R6 2.60626 0.00001 -0.00001 0.00001 0.00000 2.60626 R7 2.55811 0.00001 0.00000 0.00001 0.00001 2.55812 R8 2.49668 0.00001 -0.00003 0.00002 -0.00001 2.49666 R9 2.56057 -0.00001 0.00002 -0.00001 0.00001 2.56058 R10 2.49270 -0.00001 -0.00001 -0.00000 -0.00001 2.49269 R11 2.53162 -0.00001 0.00003 -0.00002 0.00001 2.53163 R12 2.74697 -0.00000 -0.00002 0.00001 -0.00001 2.74697 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 0.00001 -0.00000 0.00001 2.60337 R15 2.18735 0.00001 0.00004 -0.00001 0.00003 2.18738 R16 2.04201 0.00000 -0.00000 0.00000 -0.00000 2.04200 R17 2.04068 0.00000 -0.00000 0.00000 -0.00000 2.04068 R18 2.86525 -0.00001 0.00003 -0.00001 0.00002 2.86527 R19 2.05066 0.00000 -0.00000 -0.00000 -0.00000 2.05066 R20 2.06496 0.00000 -0.00001 0.00001 -0.00001 2.06495 R21 2.96178 -0.00001 -0.00007 0.00002 -0.00005 2.96173 R22 2.77346 0.00000 -0.00001 0.00000 -0.00001 2.77346 R23 2.79451 -0.00000 0.00001 -0.00001 -0.00000 2.79451 R24 2.77616 0.00000 -0.00004 0.00002 -0.00002 2.77614 R25 2.98588 0.00000 0.00007 -0.00000 0.00006 2.98594 R26 2.54013 -0.00001 0.00000 -0.00000 -0.00000 2.54013 R27 2.04343 0.00000 -0.00001 0.00000 -0.00000 2.04343 R28 2.73346 0.00000 0.00003 -0.00001 0.00002 2.73348 R29 2.54847 -0.00000 -0.00000 0.00001 0.00000 2.54847 R30 2.05720 -0.00000 0.00000 -0.00000 0.00000 2.05720 R31 2.51914 -0.00000 -0.00000 0.00000 0.00000 2.51914 R32 2.79167 -0.00000 -0.00001 0.00000 -0.00001 2.79166 R33 2.04989 0.00000 -0.00001 0.00000 -0.00001 2.04989 R34 2.57990 -0.00000 0.00000 -0.00000 -0.00000 2.57990 R35 2.04002 -0.00000 -0.00001 0.00000 -0.00000 2.04001 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64452 -0.00000 0.00001 -0.00000 0.00000 2.64452 R38 2.64300 -0.00001 0.00002 -0.00001 0.00001 2.64301 R39 2.61406 0.00001 -0.00001 0.00001 0.00000 2.61406 R40 2.04784 -0.00000 -0.00001 0.00000 -0.00001 2.04783 R41 2.64277 -0.00001 0.00001 -0.00001 0.00000 2.64277 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 0.00001 -0.00000 0.00000 2.64077 R44 2.70934 -0.00000 -0.00001 0.00000 -0.00001 2.70933 R45 2.61590 0.00001 -0.00002 0.00001 -0.00001 2.61590 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04566 0.00000 -0.00001 0.00000 -0.00000 2.04566 A1 1.55359 -0.00000 0.00001 0.00000 0.00001 1.55360 A2 1.86985 0.00000 -0.00001 -0.00000 -0.00001 1.86984 A3 1.79680 -0.00001 0.00003 -0.00003 0.00000 1.79680 A4 1.79610 0.00000 0.00001 -0.00000 0.00001 1.79611 A5 1.90777 0.00000 -0.00001 0.00000 -0.00001 1.90777 A6 2.09489 -0.00000 -0.00003 0.00001 -0.00001 2.09488 A7 2.28040 -0.00000 0.00003 -0.00001 0.00002 2.28042 A8 1.95493 0.00000 -0.00001 0.00001 -0.00000 1.95493 A9 1.99796 0.00000 -0.00002 0.00001 -0.00001 1.99796 A10 2.15936 -0.00000 0.00003 -0.00002 0.00001 2.15937 A11 2.12586 0.00000 -0.00002 0.00001 -0.00001 2.12585 A12 1.92611 0.00000 -0.00001 0.00001 0.00000 1.92611 A13 2.21192 0.00000 0.00004 -0.00001 0.00003 2.21195 A14 2.14515 -0.00000 -0.00003 -0.00000 -0.00003 2.14512 A15 1.93120 -0.00000 -0.00003 0.00004 0.00000 1.93120 A16 1.88949 0.00000 0.00002 -0.00001 0.00001 1.88950 A17 1.90184 -0.00000 0.00002 -0.00002 -0.00000 1.90183 A18 1.96131 -0.00000 0.00001 -0.00001 -0.00000 1.96131 A19 1.87399 0.00000 -0.00003 0.00001 -0.00001 1.87398 A20 1.90524 -0.00000 0.00002 -0.00001 0.00000 1.90524 A21 1.97107 -0.00000 0.00001 -0.00000 0.00000 1.97107 A22 2.00551 0.00000 0.00002 -0.00002 -0.00000 2.00550 A23 2.00630 0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 -0.00004 0.00003 -0.00002 2.12720 A25 2.10800 -0.00000 -0.00002 0.00001 -0.00001 2.10799 A26 2.03214 0.00000 0.00006 -0.00002 0.00004 2.03218 A27 2.15126 -0.00000 0.00003 0.00001 0.00004 2.15130 A28 1.94639 -0.00000 -0.00001 0.00000 -0.00001 1.94638 A29 2.08085 0.00000 -0.00003 0.00002 -0.00001 2.08084 A30 2.10301 -0.00000 -0.00005 -0.00000 -0.00005 2.10296 A31 2.10044 0.00000 -0.00000 0.00001 0.00000 2.10044 A32 2.08277 -0.00000 -0.00001 0.00000 -0.00001 2.08276 A33 2.09989 -0.00000 0.00001 -0.00001 0.00000 2.09989 A34 2.10770 -0.00000 0.00004 -0.00002 0.00002 2.10773 A35 2.07244 0.00001 -0.00002 0.00002 -0.00000 2.07244 A36 2.08672 -0.00000 -0.00001 -0.00000 -0.00002 2.08670 A37 2.03346 0.00000 0.00001 0.00001 0.00001 2.03347 A38 2.06203 0.00000 -0.00005 0.00002 -0.00003 2.06200 A39 2.17256 -0.00000 0.00005 -0.00003 0.00002 2.17259 A40 2.13003 -0.00000 -0.00002 -0.00001 -0.00003 2.12999 A41 2.05392 -0.00000 -0.00002 0.00001 -0.00000 2.05391 A42 2.11426 0.00000 -0.00001 -0.00001 -0.00002 2.11425 A43 2.10727 -0.00000 0.00002 0.00001 0.00002 2.10729 A44 2.18918 0.00001 -0.00002 0.00001 -0.00000 2.18918 A45 2.02651 -0.00000 0.00004 -0.00001 0.00003 2.02654 A46 2.14693 0.00000 0.00003 0.00000 0.00004 2.14697 A47 1.93020 -0.00000 0.00004 -0.00003 0.00001 1.93021 A48 1.94048 -0.00000 -0.00003 0.00001 -0.00002 1.94045 A49 1.98896 -0.00000 -0.00000 -0.00001 -0.00001 1.98895 A50 2.19495 0.00001 0.00000 0.00001 0.00001 2.19496 A51 2.09900 -0.00000 0.00000 -0.00001 -0.00000 2.09900 A52 1.93385 0.00001 -0.00001 0.00000 -0.00000 1.93384 A53 2.10030 -0.00001 0.00003 -0.00002 0.00001 2.10031 A54 2.24902 -0.00000 -0.00002 0.00001 -0.00001 2.24901 A55 1.99340 -0.00000 0.00001 -0.00001 0.00000 1.99341 A56 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21213 0.00000 -0.00001 0.00001 -0.00001 2.21212 A58 2.12027 0.00000 -0.00001 0.00000 -0.00000 2.12027 A59 2.08863 -0.00000 -0.00000 0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 0.00001 -0.00000 0.00000 2.07430 A61 2.10876 0.00000 -0.00001 0.00000 -0.00000 2.10876 A62 2.10149 0.00000 0.00001 0.00000 0.00001 2.10150 A63 2.07293 -0.00000 0.00000 -0.00000 -0.00000 2.07293 A64 2.09036 -0.00000 -0.00001 0.00000 -0.00001 2.09035 A65 2.09885 -0.00000 0.00000 -0.00000 0.00000 2.09885 A66 2.09397 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 0.00002 -0.00000 0.00001 2.09388 A68 2.09394 0.00000 -0.00002 0.00001 -0.00001 2.09392 A69 2.09538 0.00000 0.00000 -0.00000 0.00000 2.09538 A70 2.09030 -0.00000 -0.00001 -0.00000 -0.00001 2.09029 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09934 0.00000 0.00001 0.00000 0.00001 2.09935 A73 2.10880 0.00000 -0.00000 0.00001 0.00000 2.10880 A74 2.07635 -0.00000 -0.00001 0.00000 -0.00001 2.07634 A75 2.09804 -0.00000 0.00002 -0.00001 0.00001 2.09805 A76 3.14148 0.00000 0.00006 -0.00001 0.00005 3.14153 A77 3.14187 -0.00000 0.00005 -0.00005 0.00000 3.14187 D1 0.00927 0.00000 -0.00007 0.00026 0.00019 0.00946 D2 3.12540 0.00000 -0.00001 0.00016 0.00014 3.12554 D3 -0.00797 -0.00000 0.00009 -0.00027 -0.00019 -0.00816 D4 3.13927 -0.00000 0.00015 -0.00008 0.00007 3.13934 D5 -0.81271 -0.00000 0.00010 -0.00006 0.00004 -0.81267 D6 1.73497 -0.00001 0.00006 -0.00005 0.00001 1.73499 D7 2.95598 -0.00000 0.00013 -0.00007 0.00006 2.95603 D8 -0.00828 0.00000 -0.00004 0.00006 0.00003 -0.00825 D9 3.13394 0.00000 -0.00002 0.00004 0.00003 3.13397 D10 0.00784 -0.00000 0.00006 -0.00014 -0.00008 0.00776 D11 -3.13158 0.00000 -0.00002 0.00000 -0.00001 -3.13159 D12 0.00002 -0.00000 0.00004 -0.00012 -0.00008 -0.00006 D13 3.12633 0.00000 0.00003 -0.00003 0.00000 3.12633 D14 0.00523 -0.00000 -0.00000 0.00003 0.00003 0.00525 D15 -3.13698 0.00000 -0.00002 0.00005 0.00003 -3.13695 D16 -0.00523 0.00000 -0.00007 0.00017 0.00010 -0.00513 D17 3.13429 -0.00000 0.00001 0.00003 0.00004 3.13432 D18 -3.12938 0.00000 -0.00005 0.00006 0.00001 -3.12937 D19 0.01013 -0.00000 0.00002 -0.00007 -0.00005 0.01008 D20 -0.87172 -0.00000 -0.00007 -0.00007 -0.00014 -0.87185 D21 -3.02813 -0.00000 -0.00007 -0.00007 -0.00014 -3.02827 D22 1.18488 0.00000 -0.00011 -0.00004 -0.00015 1.18473 D23 2.25087 0.00000 -0.00009 0.00005 -0.00004 2.25082 D24 0.09445 0.00000 -0.00009 0.00004 -0.00005 0.09441 D25 -1.97573 0.00000 -0.00013 0.00007 -0.00006 -1.97578 D26 -0.00783 -0.00000 0.00003 -0.00018 -0.00014 -0.00797 D27 -3.12550 -0.00000 -0.00002 -0.00008 -0.00010 -3.12560 D28 0.00147 -0.00000 0.00004 -0.00004 -0.00000 0.00147 D29 -3.14036 0.00000 -0.00006 0.00004 -0.00002 -3.14038 D30 1.14923 -0.00000 -0.00001 0.00001 0.00000 1.14923 D31 -1.35170 0.00000 0.00000 0.00003 0.00003 -1.35167 D32 -2.66014 -0.00000 -0.00003 0.00002 -0.00001 -2.66016 D33 -3.01954 -0.00000 -0.00001 0.00002 0.00002 -3.01952 D34 0.76272 0.00000 0.00000 0.00003 0.00004 0.76275 D35 -0.54573 -0.00000 -0.00003 0.00003 0.00000 -0.54573 D36 -0.92432 -0.00000 0.00000 0.00001 0.00001 -0.92431 D37 2.85793 0.00000 0.00001 0.00002 0.00003 2.85797 D38 1.54949 0.00000 -0.00002 0.00001 -0.00000 1.54949 D39 -0.03868 0.00000 0.00007 -0.00003 0.00004 -0.03864 D40 -2.56381 0.00000 -0.00007 -0.00001 -0.00008 -2.56389 D41 2.45072 -0.00000 0.00005 -0.00004 0.00002 2.45074 D42 -0.07440 -0.00000 -0.00009 -0.00001 -0.00010 -0.07450 D43 0.10024 -0.00000 -0.00002 0.00003 0.00002 0.10025 D44 2.67302 0.00000 -0.00005 0.00006 0.00001 2.67303 D45 -2.36108 -0.00000 -0.00000 0.00003 0.00003 -2.36105 D46 0.21171 0.00000 -0.00004 0.00006 0.00002 0.21173 D47 -2.85465 0.00000 -0.00021 0.00005 -0.00016 -2.85481 D48 0.30137 0.00000 -0.00020 0.00003 -0.00017 0.30120 D49 -0.25955 -0.00000 -0.00007 0.00004 -0.00003 -0.25958 D50 2.89648 -0.00000 -0.00006 0.00001 -0.00004 2.89643 D51 2.31897 -0.00000 -0.00022 0.00006 -0.00016 2.31880 D52 -0.80819 -0.00000 -0.00021 0.00004 -0.00017 -0.80837 D53 0.03467 -0.00000 0.00031 -0.00015 0.00016 0.03483 D54 3.04440 0.00000 0.00025 -0.00008 0.00017 3.04457 D55 -2.51674 -0.00000 0.00015 -0.00012 0.00003 -2.51671 D56 0.49298 0.00000 0.00009 -0.00004 0.00004 0.49302 D57 1.19603 -0.00000 0.00030 -0.00015 0.00015 1.19618 D58 -2.07743 0.00000 0.00024 -0.00008 0.00016 -2.07727 D59 -0.21367 0.00000 0.00014 -0.00006 0.00008 -0.21359 D60 -2.56601 0.00000 0.00011 -0.00004 0.00007 -2.56593 D61 2.31374 -0.00000 -0.00001 -0.00003 -0.00005 2.31369 D62 -0.03859 -0.00000 -0.00005 -0.00001 -0.00006 -0.03865 D63 3.13341 0.00000 -0.00001 -0.00000 -0.00001 3.13340 D64 -0.20374 0.00000 0.00004 -0.00002 0.00001 -0.20373 D65 -0.02276 0.00000 -0.00002 0.00002 -0.00000 -0.02276 D66 2.92328 0.00000 0.00002 -0.00000 0.00002 2.92330 D67 -2.84779 0.00000 0.00005 -0.00000 0.00005 -2.84774 D68 0.47141 0.00000 -0.00001 0.00002 0.00000 0.47142 D69 0.48541 0.00000 0.00000 0.00002 0.00002 0.48543 D70 -2.47858 0.00000 -0.00006 0.00004 -0.00002 -2.47860 D71 -0.25803 -0.00000 0.00001 -0.00002 -0.00002 -0.25805 D72 2.69344 -0.00000 0.00006 -0.00004 0.00002 2.69346 D73 2.76426 0.00000 -0.00012 0.00012 -0.00000 2.76426 D74 -0.24087 0.00000 -0.00006 0.00004 -0.00002 -0.24089 D75 -0.09332 0.00000 -0.00047 0.00017 -0.00030 -0.09362 D76 3.02133 0.00000 -0.00041 0.00006 -0.00035 3.02098 D77 1.24524 0.00000 -0.00052 0.00019 -0.00032 1.24491 D78 -1.92330 -0.00000 -0.00046 0.00008 -0.00038 -1.92367 D79 -2.68959 0.00000 -0.00046 0.00015 -0.00030 -2.68989 D80 0.42507 -0.00000 -0.00040 0.00004 -0.00035 0.42471 D81 0.00553 0.00000 -0.00009 0.00024 0.00015 0.00568 D82 -3.13580 0.00000 0.00002 0.00015 0.00017 -3.13564 D83 3.14085 -0.00000 -0.00016 0.00003 -0.00013 3.14072 D84 -0.00048 -0.00000 -0.00005 -0.00006 -0.00012 -0.00059 D85 -3.13450 -0.00000 -0.00115 -0.00021 -0.00136 -3.13586 D86 0.00710 -0.00000 -0.00116 -0.00019 -0.00136 0.00574 D87 0.00682 -0.00000 -0.00127 -0.00011 -0.00138 0.00544 D88 -3.13476 -0.00000 -0.00128 -0.00010 -0.00137 -3.13614 D89 -3.14110 -0.00000 -0.00008 0.00000 -0.00008 -3.14118 D90 0.00111 -0.00000 -0.00016 -0.00001 -0.00016 0.00095 D91 0.00049 -0.00000 -0.00007 -0.00001 -0.00008 0.00041 D92 -3.14049 -0.00000 -0.00014 -0.00002 -0.00017 -3.14065 D93 3.14143 -0.00000 0.00007 -0.00001 0.00006 3.14149 D94 -0.00016 0.00000 0.00006 -0.00000 0.00006 -0.00010 D95 -0.00015 0.00000 0.00005 0.00001 0.00006 -0.00009 D96 3.14144 0.00000 0.00005 0.00001 0.00006 3.14150 D97 -0.00044 0.00000 0.00003 0.00001 0.00004 -0.00039 D98 3.14152 0.00000 -0.00000 0.00000 -0.00000 3.14151 D99 3.14054 0.00000 0.00011 0.00002 0.00013 3.14067 D100 -0.00069 0.00000 0.00007 0.00001 0.00008 -0.00061 D101 0.00005 0.00000 0.00001 0.00000 0.00002 0.00007 D102 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D103 3.14128 0.00000 0.00005 0.00001 0.00006 3.14134 D104 0.00001 0.00000 0.00004 0.00000 0.00004 0.00005 D105 0.00028 -0.00000 -0.00003 -0.00001 -0.00003 0.00024 D106 -3.14154 -0.00000 -0.00002 -0.00000 -0.00002 -3.14156 D107 3.14155 -0.00000 -0.00001 -0.00000 -0.00001 3.14154 D108 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D109 -0.00023 0.00000 -0.00001 0.00000 -0.00000 -0.00023 D110 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D111 -3.14159 -0.00000 -0.00002 -0.00000 -0.00002 3.14158 D112 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.005686 0.000006 NO RMS Displacement 0.000990 0.000004 NO Predicted change in Energy=-1.076585D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727511 5.278247 7.316254 2 9 0 -1.125253 7.882169 3.770770 3 9 0 3.833483 9.717900 3.955247 4 8 0 3.138036 5.678170 4.877293 5 1 0 3.376785 5.429681 3.958239 6 7 0 5.322351 7.402741 0.970646 7 7 0 4.498520 5.999291 2.521010 8 7 0 4.998508 7.111788 3.111254 9 7 0 2.016063 7.547717 8.471520 10 7 0 -0.444528 9.372236 15.439595 11 6 0 4.713029 6.224105 1.239057 12 6 0 5.479885 7.934418 2.169817 13 6 0 4.933366 7.260652 4.555776 14 6 0 3.529111 6.988250 5.058603 15 6 0 2.380395 8.045312 4.919199 16 6 0 1.043661 7.521955 4.564156 17 6 0 0.089972 8.350457 4.104933 18 6 0 0.283228 9.781095 4.195923 19 6 0 1.558975 10.218156 4.183541 20 6 0 2.589879 9.396810 4.382795 21 6 0 3.037514 7.616288 6.290632 22 6 0 2.287907 6.928954 7.362090 23 6 0 1.085360 5.483624 8.893214 24 6 0 1.331257 6.744087 9.356461 25 6 0 0.942133 7.293314 10.668461 26 6 0 0.251539 6.520308 11.608629 27 6 0 -0.107261 7.049590 12.835267 28 6 0 0.222782 8.373106 13.143749 29 6 0 0.912604 9.155482 12.213767 30 6 0 1.266276 8.615506 10.989205 31 6 0 -0.146546 8.925998 14.413967 32 1 0 4.419937 5.513625 0.479471 33 1 0 5.925133 8.891239 2.398716 34 1 0 0.836692 6.468141 4.690365 35 1 0 -0.578415 10.401359 4.436631 36 1 0 3.644414 8.421207 6.691221 37 1 0 0.573922 4.669425 9.384022 38 1 0 -0.011596 5.492730 11.386877 39 1 0 -0.642019 6.442696 13.556493 40 1 0 1.168264 10.181186 12.453173 41 1 0 1.800544 9.215150 10.263374 42 1 0 5.277225 8.257828 4.810683 43 1 0 5.594358 6.524001 5.018902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243007 0.000000 3 F 5.953319 5.290842 0.000000 4 O 2.845707 4.925204 4.201576 0.000000 5 H 3.744236 5.130126 4.312471 0.981534 0.000000 6 N 7.596256 7.045718 4.060115 4.796590 4.074789 7 N 5.585048 6.060854 4.040713 2.739727 1.910071 8 N 5.634121 6.207165 2.976815 2.938624 2.485328 9 N 2.562888 5.663636 5.330050 4.203867 5.167916 10 N 9.352388 11.783258 12.260143 11.749175 12.726654 11 C 6.836687 6.576038 4.511972 4.001926 3.132189 12 C 6.900824 6.796589 3.013172 4.231470 3.727625 13 C 4.672010 6.140796 2.758341 2.414711 2.476378 14 C 3.356614 4.911284 2.959903 1.379175 1.913934 15 C 3.718707 3.692570 2.416241 2.485788 2.959352 16 C 3.616064 2.337392 3.602229 2.807848 3.191899 17 C 4.736306 1.344519 3.988255 4.126542 4.399499 18 C 5.665515 2.402185 3.558964 5.044620 5.344286 19 C 5.851923 3.582220 2.340034 4.856563 5.126860 20 C 5.129466 4.058438 1.353679 3.791213 4.066643 21 C 2.869572 4.873298 3.241044 2.400820 3.215030 22 C 1.743840 5.045380 4.666220 2.908848 3.875523 23 C 1.715034 6.072830 7.061501 4.514305 5.441279 24 C 2.543256 6.207223 6.654158 4.946067 5.920528 25 C 3.989312 7.224886 7.701024 6.400649 7.377516 26 C 4.705921 8.073553 9.034887 7.372377 8.335772 27 C 6.079766 9.159400 10.074925 8.702994 9.672865 28 C 6.767722 9.482138 9.963644 9.170370 10.148157 29 C 6.299417 8.778291 8.777871 8.418320 9.386561 30 C 4.984035 7.639568 7.568513 7.034692 8.002388 31 C 8.197299 10.738952 11.218404 10.596463 11.574124 32 H 7.351610 6.869627 5.486427 4.583796 3.632773 33 H 7.406479 7.253185 2.735170 4.922913 4.572590 34 H 3.017399 2.587346 4.481305 2.440324 2.840156 35 H 6.313145 2.662466 4.490400 6.026169 6.371032 36 H 3.734083 5.618658 3.033598 3.327312 4.060794 37 H 2.444810 6.687115 8.098360 5.282315 6.154117 38 H 4.431756 8.059449 9.373677 7.233896 8.165155 39 H 6.775780 9.902827 11.087877 9.497464 10.454830 40 H 7.123166 9.269834 8.918115 9.030565 9.980895 41 H 4.918338 7.245070 6.646659 6.580956 7.521240 42 H 5.268421 6.497251 2.224404 3.351896 3.512371 43 H 4.667144 6.968187 3.799084 2.601730 2.690757 6 7 8 9 10 6 N 0.000000 7 N 2.247665 0.000000 8 N 2.184429 1.355000 0.000000 9 N 8.198517 6.630897 6.149591 0.000000 10 N 15.699882 14.237286 13.664709 7.611665 0.000000 11 C 1.353699 1.319075 2.091555 7.831609 15.432641 12 C 1.321177 2.197983 1.339682 7.201324 14.603185 13 C 3.608969 2.433186 1.453632 4.891433 12.322258 14 C 4.483181 2.890878 2.442654 3.774960 11.368297 15 C 4.965791 3.797890 3.315818 3.605458 10.973589 16 C 5.588803 4.292902 4.233200 4.026627 11.131641 17 C 6.172496 5.241382 5.159014 4.839556 11.393169 18 C 6.438303 5.905595 5.525900 5.125566 11.274616 19 C 5.693176 5.404050 4.757070 5.072173 11.464221 20 C 4.804735 4.318830 3.555227 4.523946 11.465647 21 C 5.793819 4.354224 3.769412 2.409219 9.945426 22 C 7.091043 5.402512 5.044839 1.299078 8.870283 23 C 9.187067 7.247107 7.169011 2.303153 7.766399 24 C 9.310455 7.570315 7.251659 1.377643 6.860401 25 C 10.641707 8.983504 8.578958 2.458576 5.385950 26 C 11.817721 10.044557 9.751357 3.743069 4.826418 27 C 13.052764 11.344614 10.983132 4.878414 3.505846 28 C 13.233732 11.694422 11.182551 5.072164 2.591230 29 C 12.203514 10.806011 10.184648 4.219827 3.506387 30 C 10.876308 9.434104 8.846063 2.835682 4.827573 31 C 14.592877 13.099034 12.550469 6.472188 1.157512 32 H 2.150434 2.099983 3.132914 8.590052 16.197445 33 H 2.149037 3.227002 2.129035 7.346076 14.521311 34 H 5.901774 4.281928 4.497621 4.105305 11.208088 35 H 7.471533 6.987351 6.609083 5.581659 11.051798 36 H 6.047953 4.897534 4.045283 2.565926 9.703502 37 H 10.040094 8.016979 8.055416 3.346191 7.734574 38 H 11.857361 9.959987 9.808589 4.102886 5.626946 39 H 13.960622 12.182103 11.889754 5.843237 3.488163 40 H 12.522964 11.279482 10.552887 4.848451 3.489157 41 H 10.101622 8.807101 8.111963 2.457137 5.644314 42 H 3.934349 3.309075 2.068611 4.953904 12.122464 43 H 4.151452 2.777706 2.083183 5.076688 12.376244 11 12 13 14 15 11 C 0.000000 12 C 2.092738 0.000000 13 C 3.481896 2.538788 0.000000 14 C 4.071181 3.611902 1.516235 0.000000 15 C 4.722438 4.144664 2.695446 1.567279 0.000000 16 C 5.119078 5.057971 3.898481 2.589746 1.478789 17 C 5.840142 5.741857 4.984917 3.820049 2.449935 18 C 6.404558 5.875420 5.301500 4.368061 2.816767 19 C 5.879667 4.964280 4.502433 3.883229 2.436632 20 C 4.945393 3.922753 3.175693 2.672085 1.469068 21 C 5.501267 4.800781 2.594312 1.467649 1.580094 22 C 6.623410 6.177328 3.870901 2.617280 2.687476 23 C 8.502612 8.397757 6.064516 4.789578 4.902261 24 C 8.809030 8.383070 6.024003 4.833400 4.741642 25 C 10.211588 9.655525 7.300407 6.185146 5.973953 26 C 11.292504 10.882393 8.497668 7.339229 7.183741 27 C 12.585258 12.072736 9.695486 8.585072 8.357274 28 C 12.903573 12.176073 9.858014 8.844163 8.509169 29 C 11.978333 11.100991 8.854476 7.920819 7.523138 30 C 10.614343 9.797958 7.528093 6.552894 6.197689 31 C 14.300138 13.511446 11.214403 10.236609 9.864667 32 H 1.080581 3.137037 4.464524 4.892499 5.502759 33 H 3.150811 1.079883 2.880160 4.054293 4.430981 34 H 5.195871 5.482917 4.174797 2.766810 2.218751 35 H 7.461455 6.922950 6.344916 5.376610 3.812923 36 H 5.974553 4.903979 2.751075 2.175339 2.208869 37 H 9.267669 9.315224 7.002226 5.728816 5.881718 38 H 11.217630 11.003290 8.616388 7.404068 7.353105 39 H 13.432928 13.013813 10.619175 9.482093 9.290114 40 H 12.408877 11.374772 9.223578 8.393336 7.924139 41 H 9.943200 8.982399 6.797891 5.919178 5.501359 42 H 4.148598 2.668303 1.085163 2.174671 2.906641 43 H 3.892802 3.181143 1.092727 2.117156 3.557230 16 17 18 19 20 16 C 0.000000 17 C 1.344181 0.000000 18 C 2.411963 1.446497 0.000000 19 C 2.771266 2.377488 1.348594 0.000000 20 C 2.436958 2.724261 2.345897 1.333069 0.000000 21 C 2.639142 3.742231 4.081702 3.660004 2.647731 22 C 3.119012 4.178596 4.709359 4.631778 3.880426 23 C 4.785110 5.668965 6.416870 6.694858 6.157961 24 C 4.863536 5.630254 6.078893 6.235392 5.775675 25 C 6.109430 6.702510 6.965412 7.140686 6.830035 26 C 7.159285 7.725349 8.098269 8.397346 8.121255 27 C 8.364152 8.828924 9.069282 9.363147 9.177598 28 C 8.660699 9.039820 9.058128 9.245266 9.132658 29 C 7.823180 8.190115 8.066805 8.125984 8.012217 30 C 6.521247 6.989073 6.962303 6.997944 6.782847 31 C 10.020315 10.327797 10.262764 10.451799 10.408367 32 H 5.667211 6.319825 7.009684 6.636102 5.802084 33 H 5.512971 6.103501 5.987728 4.899964 3.913578 34 H 1.081337 2.107946 3.395064 3.852425 3.427152 35 H 3.307319 2.182422 1.088622 2.160105 3.324169 36 H 3.478071 4.396356 4.401520 3.723780 2.718948 37 H 5.620382 6.453912 7.289036 7.668360 7.171090 38 H 7.195890 7.823274 8.377757 8.756962 8.430105 39 H 9.212407 9.669920 9.981045 10.341698 10.165072 40 H 8.326081 8.614371 8.314177 8.278939 8.232086 41 H 5.993402 6.449818 6.279850 6.166746 5.936099 42 H 4.304109 5.235863 5.257212 4.249891 2.949949 43 H 4.680978 5.871077 6.284430 5.534341 4.205301 21 22 23 24 25 21 C 0.000000 22 C 1.477282 0.000000 23 C 3.890064 2.424756 0.000000 24 C 3.615433 2.219656 1.365222 0.000000 25 C 4.864188 3.588309 2.539093 1.474589 0.000000 26 C 6.102780 4.727249 3.023813 2.507614 1.399419 27 C 7.283063 5.975538 4.406175 3.776872 2.419851 28 C 7.447194 6.306972 5.211544 4.269188 2.794721 29 C 6.478263 5.512500 4.953631 3.762219 2.420023 30 C 5.119796 4.128456 3.772876 2.484408 1.398620 31 C 8.822820 7.722935 6.621650 5.702894 4.228439 32 H 6.332605 7.342966 9.050491 9.479184 10.912284 33 H 5.011073 6.458720 8.787136 8.609540 9.786335 34 H 2.953425 3.075140 4.323777 4.700339 6.035699 35 H 4.926346 5.369517 6.842032 6.420842 7.127953 36 H 1.084754 2.125322 4.475145 3.907292 4.938917 37 H 4.931769 3.483019 1.079528 2.208742 2.944513 38 H 6.307002 4.852768 2.724288 2.737103 2.160514 39 H 8.228549 6.869610 5.064566 4.650260 3.402031 40 H 6.931789 6.144081 5.894681 4.629237 3.402372 41 H 4.457481 3.725811 4.038949 2.673737 2.143459 42 H 2.760095 4.148687 6.475724 6.206946 7.350978 43 H 3.057423 4.072730 6.035209 6.085794 7.358842 26 27 28 29 30 26 C 0.000000 27 C 1.383300 0.000000 28 C 2.406301 1.398493 0.000000 29 C 2.783405 2.420985 1.397438 0.000000 30 C 2.408991 2.783280 2.406179 1.384273 0.000000 31 C 3.716953 2.452497 1.433718 2.452619 3.717724 32 H 11.926739 13.248412 13.644657 12.777254 11.402708 33 H 11.074001 12.194386 12.175426 11.024088 9.776373 34 H 6.943162 8.220010 8.687086 7.989314 6.668666 35 H 8.196886 9.055022 8.976058 8.016183 7.037640 36 H 6.269443 7.328417 7.303766 6.204874 4.915888 37 H 2.911799 4.247387 5.289244 5.314779 4.315962 38 H 1.083665 2.128568 3.382026 3.866994 3.397474 39 H 2.144445 1.083721 2.155161 3.402789 3.866996 40 H 3.867256 3.402918 2.154062 1.083857 2.145731 41 H 3.386931 3.865747 3.390417 2.143835 1.082517 42 H 8.630676 9.738916 9.746829 8.640680 7.374942 43 H 8.483527 9.689183 9.913937 8.978285 7.664933 31 32 33 34 35 31 C 0.000000 32 H 15.055472 0.000000 33 H 13.462272 4.166221 0.000000 34 H 10.077512 5.610916 6.084020 0.000000 35 H 10.095070 8.033218 6.980666 4.187734 0.000000 36 H 8.617830 6.902268 4.883463 3.962473 5.180391 37 H 6.628563 9.736299 9.759799 5.033372 7.658957 38 H 4.579172 11.773292 11.295205 6.820138 8.527710 39 H 2.673489 14.053294 13.176450 8.988629 9.942180 40 H 2.673750 13.256283 11.197494 8.611494 8.207575 41 H 4.593712 10.783658 8.886507 6.287567 6.404488 42 H 11.049290 5.198557 2.576544 4.789133 6.246852 43 H 11.269198 4.796516 3.546633 4.769324 7.312733 36 37 38 39 40 36 H 0.000000 37 H 5.545716 0.000000 38 H 6.632614 2.243232 0.000000 39 H 8.331864 4.693881 2.450939 0.000000 40 H 6.513749 6.336595 4.950826 4.297760 0.000000 41 H 4.097619 4.789726 4.289815 4.949468 2.475524 42 H 2.495834 7.477508 8.880525 10.715472 8.887660 43 H 3.193481 6.906410 8.546422 10.573053 9.393279 41 42 43 41 H 0.000000 42 H 6.537249 0.000000 43 H 7.009978 1.774848 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200859 0.0637589 0.0616268 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3196144868 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000800 -0.000701 0.000457 Rot= 1.000000 0.000014 -0.000010 -0.000037 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.11D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2128 1798. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3303 1210. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892546 A.U. after 7 cycles NFock= 7 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 -0.000013088 -0.000004422 -0.000003664 2 9 -0.000010740 -0.000008135 -0.000002480 3 9 -0.000009803 -0.000004975 0.000006501 4 8 0.000004553 -0.000014396 -0.000016773 5 1 -0.000006547 0.000000878 0.000007971 6 7 0.000007800 0.000003249 -0.000026432 7 7 -0.000003672 0.000011763 0.000002448 8 7 -0.000000641 -0.000002734 -0.000017215 9 7 -0.000009023 0.000000321 0.000001491 10 7 0.000006589 -0.000013674 -0.000028838 11 6 -0.000002274 -0.000010256 0.000016169 12 6 -0.000004342 -0.000008655 0.000032849 13 6 -0.000009129 -0.000005445 0.000003322 14 6 0.000010746 0.000026361 -0.000002907 15 6 -0.000001397 -0.000016550 0.000007603 16 6 -0.000004728 0.000010934 -0.000001130 17 6 0.000017842 0.000006897 -0.000000255 18 6 -0.000000571 0.000000614 0.000001235 19 6 -0.000001338 -0.000005714 -0.000003790 20 6 0.000018843 0.000016450 -0.000006837 21 6 -0.000001907 -0.000006149 0.000008894 22 6 0.000006789 -0.000003673 0.000002198 23 6 0.000013806 0.000006679 -0.000000613 24 6 -0.000005654 0.000004460 -0.000000283 25 6 0.000001285 0.000008063 0.000000280 26 6 0.000002952 0.000002657 -0.000010797 27 6 -0.000001429 0.000010263 0.000008341 28 6 -0.000004172 -0.000008343 -0.000000300 29 6 -0.000001964 0.000006301 0.000009084 30 6 -0.000001875 -0.000021026 -0.000007225 31 6 -0.000006848 0.000014785 0.000029467 32 1 0.000001168 0.000002008 -0.000003452 33 1 -0.000000303 0.000001717 -0.000000018 34 1 -0.000000860 -0.000001965 -0.000001875 35 1 0.000005852 0.000004181 0.000003614 36 1 0.000001631 0.000003286 -0.000002287 37 1 0.000000087 -0.000003216 -0.000002568 38 1 -0.000002637 -0.000001087 -0.000000929 39 1 -0.000001118 0.000000378 -0.000001098 40 1 -0.000000459 -0.000002871 0.000000229 41 1 0.000001214 0.000001667 -0.000001487 42 1 -0.000001235 0.000001788 0.000001009 43 1 0.000006596 -0.000002413 0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032849 RMS 0.000009025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032411 RMS 0.000004480 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= -9.98D-09 DEPred=-1.08D-08 R= 9.27D-01 Trust test= 9.27D-01 RLast= 2.98D-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 --- 0.00071 0.00209 0.00514 0.01024 0.01092 Eigenvalues --- 0.01418 0.01461 0.01546 0.01739 0.01804 Eigenvalues --- 0.01855 0.01884 0.01967 0.02096 0.02119 Eigenvalues --- 0.02127 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02337 0.02396 Eigenvalues --- 0.02423 0.02497 0.02517 0.02538 0.02615 Eigenvalues --- 0.03001 0.03360 0.04008 0.04486 0.04734 Eigenvalues --- 0.05291 0.05532 0.05795 0.06541 0.06838 Eigenvalues --- 0.08594 0.08829 0.09352 0.11173 0.12598 Eigenvalues --- 0.13199 0.15828 0.15865 0.15949 0.15993 Eigenvalues --- 0.16000 0.16001 0.16008 0.16102 0.16437 Eigenvalues --- 0.16929 0.17905 0.18081 0.20507 0.21160 Eigenvalues --- 0.22030 0.22748 0.22920 0.23145 0.23597 Eigenvalues --- 0.23932 0.24141 0.24332 0.24711 0.25001 Eigenvalues --- 0.25044 0.25362 0.25877 0.26105 0.27900 Eigenvalues --- 0.29567 0.30242 0.31578 0.31685 0.32953 Eigenvalues --- 0.33243 0.33410 0.34629 0.34998 0.35091 Eigenvalues --- 0.35262 0.35309 0.35391 0.35441 0.35475 Eigenvalues --- 0.35514 0.35680 0.35719 0.35804 0.35904 Eigenvalues --- 0.35982 0.36159 0.36365 0.40416 0.42198 Eigenvalues --- 0.42752 0.43653 0.45251 0.46035 0.46694 Eigenvalues --- 0.47018 0.47800 0.48195 0.49557 0.49897 Eigenvalues --- 0.50506 0.51481 0.52443 0.53245 0.54405 Eigenvalues --- 0.56231 0.56497 0.57487 0.59826 0.60953 Eigenvalues --- 0.64921 0.66091 1.64894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.40762676D-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: 1.62417 -0.62417 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00057480 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00000 0.00001 0.00000 0.00001 3.29539 R2 3.24094 -0.00000 -0.00001 -0.00000 -0.00001 3.24094 R3 2.54077 0.00001 -0.00002 0.00002 0.00000 2.54077 R4 2.55808 -0.00001 0.00002 -0.00002 0.00000 2.55808 R5 1.85483 -0.00001 -0.00001 -0.00001 -0.00002 1.85481 R6 2.60626 0.00001 0.00000 0.00001 0.00002 2.60628 R7 2.55812 0.00001 0.00001 0.00001 0.00002 2.55814 R8 2.49666 0.00002 -0.00001 0.00002 0.00001 2.49667 R9 2.56058 -0.00001 0.00000 -0.00001 -0.00001 2.56057 R10 2.49269 -0.00000 -0.00001 -0.00000 -0.00001 2.49268 R11 2.53163 -0.00002 0.00001 -0.00002 -0.00001 2.53162 R12 2.74697 -0.00000 -0.00000 0.00000 -0.00000 2.74696 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45491 R14 2.60337 -0.00001 0.00001 -0.00000 0.00000 2.60337 R15 2.18738 -0.00003 0.00002 -0.00001 0.00001 2.18739 R16 2.04200 0.00000 -0.00000 0.00000 -0.00000 2.04200 R17 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R18 2.86527 -0.00001 0.00001 -0.00002 -0.00001 2.86526 R19 2.05066 0.00000 -0.00000 0.00000 0.00000 2.05066 R20 2.06495 0.00001 -0.00001 0.00001 0.00000 2.06496 R21 2.96173 -0.00001 -0.00003 -0.00001 -0.00004 2.96169 R22 2.77346 0.00000 -0.00000 0.00001 0.00000 2.77346 R23 2.79451 -0.00000 -0.00000 -0.00001 -0.00001 2.79450 R24 2.77614 0.00001 -0.00001 0.00001 -0.00000 2.77613 R25 2.98594 -0.00000 0.00004 -0.00001 0.00003 2.98598 R26 2.54013 -0.00001 -0.00000 -0.00000 -0.00000 2.54013 R27 2.04343 0.00000 -0.00000 0.00000 0.00000 2.04343 R28 2.73348 0.00000 0.00001 -0.00000 0.00001 2.73349 R29 2.54847 -0.00000 0.00000 0.00000 0.00001 2.54848 R30 2.05720 -0.00000 0.00000 -0.00000 -0.00000 2.05720 R31 2.51914 -0.00000 0.00000 0.00000 0.00000 2.51914 R32 2.79166 -0.00000 -0.00001 -0.00000 -0.00001 2.79165 R33 2.04989 0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57990 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 R35 2.04001 0.00000 -0.00000 0.00000 -0.00000 2.04001 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64452 -0.00000 0.00000 -0.00000 -0.00000 2.64452 R38 2.64301 -0.00001 0.00001 -0.00001 -0.00001 2.64300 R39 2.61406 0.00001 0.00000 0.00001 0.00001 2.61407 R40 2.04783 0.00000 -0.00000 0.00000 -0.00000 2.04783 R41 2.64277 -0.00001 0.00000 -0.00001 -0.00000 2.64276 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64077 -0.00000 0.00000 -0.00000 0.00000 2.64078 R44 2.70933 0.00000 -0.00001 0.00000 -0.00000 2.70933 R45 2.61590 0.00001 -0.00000 0.00001 0.00001 2.61590 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55360 -0.00001 0.00000 -0.00001 -0.00000 1.55359 A2 1.86984 0.00001 -0.00001 0.00002 0.00001 1.86985 A3 1.79680 -0.00001 0.00000 -0.00002 -0.00001 1.79679 A4 1.79611 0.00000 0.00000 -0.00000 0.00000 1.79611 A5 1.90777 0.00001 -0.00000 0.00001 0.00000 1.90777 A6 2.09488 -0.00000 -0.00001 0.00000 -0.00000 2.09487 A7 2.28042 -0.00001 0.00001 -0.00001 0.00000 2.28042 A8 1.95493 0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99796 0.00000 -0.00000 0.00001 0.00000 1.99796 A10 2.15937 -0.00001 0.00001 -0.00002 -0.00001 2.15936 A11 2.12585 0.00000 -0.00000 0.00001 0.00000 2.12586 A12 1.92611 0.00000 0.00000 0.00001 0.00001 1.92611 A13 2.21195 -0.00000 0.00002 -0.00001 0.00001 2.21196 A14 2.14512 -0.00000 -0.00002 0.00000 -0.00002 2.14511 A15 1.93120 -0.00001 0.00000 -0.00001 -0.00001 1.93119 A16 1.88950 0.00000 0.00001 -0.00000 0.00000 1.88950 A17 1.90183 -0.00000 -0.00000 0.00001 0.00000 1.90184 A18 1.96131 0.00000 -0.00000 -0.00000 -0.00001 1.96130 A19 1.87398 0.00000 -0.00001 0.00002 0.00001 1.87399 A20 1.90524 -0.00000 0.00000 -0.00000 0.00000 1.90524 A21 1.97107 -0.00000 0.00000 -0.00000 -0.00000 1.97107 A22 2.00550 0.00000 -0.00000 -0.00001 -0.00001 2.00549 A23 2.00629 0.00000 -0.00000 0.00002 0.00001 2.00631 A24 2.12720 -0.00000 -0.00001 -0.00001 -0.00002 2.12718 A25 2.10799 0.00000 -0.00001 0.00001 0.00001 2.10800 A26 2.03218 0.00000 0.00002 0.00000 0.00002 2.03221 A27 2.15130 -0.00001 0.00003 -0.00003 -0.00000 2.15129 A28 1.94638 0.00000 -0.00001 0.00000 -0.00000 1.94638 A29 2.08084 0.00000 -0.00000 0.00001 0.00001 2.08085 A30 2.10296 -0.00000 -0.00003 0.00001 -0.00002 2.10294 A31 2.10044 0.00000 0.00000 0.00000 0.00000 2.10044 A32 2.08276 -0.00000 -0.00000 0.00000 -0.00000 2.08276 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10773 -0.00001 0.00001 -0.00002 -0.00000 2.10772 A35 2.07244 0.00001 -0.00000 0.00002 0.00001 2.07245 A36 2.08670 -0.00000 -0.00001 -0.00000 -0.00001 2.08669 A37 2.03347 -0.00000 0.00001 -0.00000 0.00001 2.03347 A38 2.06200 0.00000 -0.00002 0.00002 0.00000 2.06200 A39 2.17259 -0.00000 0.00001 -0.00002 -0.00000 2.17258 A40 2.12999 0.00000 -0.00002 0.00000 -0.00002 2.12997 A41 2.05391 -0.00000 -0.00000 -0.00001 -0.00001 2.05390 A42 2.11425 0.00001 -0.00001 0.00001 0.00000 2.11425 A43 2.10729 -0.00000 0.00001 -0.00001 0.00001 2.10730 A44 2.18918 0.00001 -0.00000 0.00002 0.00002 2.18919 A45 2.02654 -0.00000 0.00002 -0.00001 0.00000 2.02655 A46 2.14697 0.00000 0.00002 -0.00001 0.00001 2.14698 A47 1.93021 -0.00000 0.00000 -0.00002 -0.00001 1.93019 A48 1.94045 0.00000 -0.00002 0.00001 -0.00001 1.94045 A49 1.98895 0.00000 -0.00001 0.00000 -0.00000 1.98894 A50 2.19496 0.00000 0.00001 0.00001 0.00001 2.19498 A51 2.09900 -0.00001 -0.00000 -0.00001 -0.00001 2.09899 A52 1.93384 0.00001 -0.00000 0.00001 0.00001 1.93385 A53 2.10031 -0.00001 0.00001 -0.00002 -0.00001 2.10030 A54 2.24901 0.00000 -0.00001 0.00001 0.00000 2.24901 A55 1.99341 -0.00000 0.00000 -0.00001 -0.00000 1.99340 A56 2.07766 -0.00000 0.00000 -0.00000 0.00000 2.07766 A57 2.21212 0.00001 -0.00000 0.00001 0.00000 2.21212 A58 2.12027 0.00000 -0.00000 0.00000 0.00000 2.12027 A59 2.08862 -0.00000 -0.00000 0.00000 -0.00000 2.08862 A60 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10876 0.00000 -0.00000 0.00000 0.00000 2.10876 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07293 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09035 0.00000 -0.00000 0.00000 -0.00000 2.09035 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09388 -0.00000 0.00001 -0.00000 0.00000 2.09388 A68 2.09392 0.00000 -0.00001 0.00000 -0.00000 2.09392 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09029 -0.00000 -0.00001 -0.00000 -0.00001 2.09028 A71 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 0.00000 2.09935 A73 2.10880 0.00000 0.00000 0.00001 0.00001 2.10880 A74 2.07634 -0.00000 -0.00001 0.00000 -0.00000 2.07634 A75 2.09805 -0.00000 0.00000 -0.00001 -0.00000 2.09805 A76 3.14153 -0.00000 0.00003 -0.00000 0.00003 3.14156 A77 3.14187 -0.00000 0.00000 -0.00002 -0.00002 3.14185 D1 0.00946 -0.00001 0.00012 -0.00023 -0.00011 0.00935 D2 3.12554 -0.00000 0.00009 -0.00013 -0.00005 3.12550 D3 -0.00816 0.00001 -0.00012 0.00023 0.00012 -0.00804 D4 3.13934 0.00000 0.00004 0.00010 0.00014 3.13948 D5 -0.81267 -0.00000 0.00002 -0.00002 0.00001 -0.81266 D6 1.73499 -0.00000 0.00001 -0.00006 -0.00005 1.73494 D7 2.95603 -0.00000 0.00004 -0.00006 -0.00002 2.95601 D8 -0.00825 0.00000 0.00002 -0.00003 -0.00002 -0.00826 D9 3.13397 -0.00000 0.00002 -0.00005 -0.00003 3.13394 D10 0.00776 0.00000 -0.00005 0.00012 0.00007 0.00783 D11 -3.13159 0.00000 -0.00001 0.00000 -0.00000 -3.13159 D12 -0.00006 0.00000 -0.00005 0.00013 0.00008 0.00002 D13 3.12633 0.00000 0.00000 0.00009 0.00009 3.12642 D14 0.00525 -0.00000 0.00002 -0.00006 -0.00004 0.00521 D15 -3.13695 -0.00000 0.00002 -0.00005 -0.00003 -3.13697 D16 -0.00513 -0.00000 0.00006 -0.00016 -0.00010 -0.00523 D17 3.13432 -0.00000 0.00002 -0.00005 -0.00003 3.13429 D18 -3.12937 -0.00000 0.00001 -0.00012 -0.00011 -3.12947 D19 0.01008 -0.00000 -0.00003 -0.00001 -0.00004 0.01005 D20 -0.87185 0.00000 -0.00009 0.00009 0.00000 -0.87185 D21 -3.02827 0.00000 -0.00009 0.00011 0.00002 -3.02825 D22 1.18473 0.00000 -0.00009 0.00011 0.00001 1.18474 D23 2.25082 0.00000 -0.00003 0.00004 0.00001 2.25084 D24 0.09441 0.00000 -0.00003 0.00005 0.00002 0.09443 D25 -1.97578 0.00000 -0.00003 0.00005 0.00002 -1.97576 D26 -0.00797 0.00000 -0.00009 0.00016 0.00007 -0.00790 D27 -3.12560 0.00000 -0.00006 0.00007 0.00001 -3.12559 D28 0.00147 0.00000 -0.00000 0.00003 0.00003 0.00149 D29 -3.14038 -0.00000 -0.00001 -0.00005 -0.00006 -3.14044 D30 1.14923 -0.00000 0.00000 -0.00002 -0.00001 1.14922 D31 -1.35167 0.00000 0.00002 0.00003 0.00005 -1.35163 D32 -2.66016 -0.00000 -0.00001 0.00003 0.00002 -2.66013 D33 -3.01952 -0.00000 0.00001 -0.00003 -0.00002 -3.01954 D34 0.76275 -0.00000 0.00002 0.00001 0.00004 0.76279 D35 -0.54573 -0.00000 0.00000 0.00001 0.00001 -0.54571 D36 -0.92431 -0.00000 0.00001 -0.00002 -0.00002 -0.92433 D37 2.85797 0.00000 0.00002 0.00002 0.00004 2.85801 D38 1.54949 0.00000 -0.00000 0.00002 0.00002 1.54950 D39 -0.03864 0.00000 0.00003 0.00001 0.00003 -0.03861 D40 -2.56389 0.00000 -0.00005 0.00005 0.00000 -2.56388 D41 2.45074 -0.00000 0.00001 -0.00003 -0.00002 2.45072 D42 -0.07450 -0.00000 -0.00006 0.00001 -0.00005 -0.07456 D43 0.10025 -0.00000 0.00001 0.00000 0.00001 0.10026 D44 2.67303 0.00000 0.00000 0.00004 0.00004 2.67307 D45 -2.36105 -0.00000 0.00002 -0.00004 -0.00002 -2.36107 D46 0.21173 0.00000 0.00001 0.00000 0.00001 0.21174 D47 -2.85481 0.00000 -0.00010 0.00005 -0.00005 -2.85486 D48 0.30120 0.00000 -0.00010 0.00004 -0.00006 0.30114 D49 -0.25958 -0.00000 -0.00002 -0.00000 -0.00002 -0.25960 D50 2.89643 -0.00000 -0.00003 -0.00001 -0.00004 2.89639 D51 2.31880 -0.00000 -0.00010 0.00004 -0.00006 2.31874 D52 -0.80837 -0.00000 -0.00011 0.00003 -0.00008 -0.80845 D53 0.03483 -0.00000 0.00010 -0.00006 0.00004 0.03487 D54 3.04457 -0.00000 0.00011 -0.00005 0.00005 3.04462 D55 -2.51671 0.00000 0.00002 -0.00002 0.00000 -2.51671 D56 0.49302 -0.00000 0.00003 -0.00001 0.00002 0.49304 D57 1.19618 -0.00000 0.00009 -0.00006 0.00003 1.19621 D58 -2.07727 -0.00000 0.00010 -0.00005 0.00004 -2.07723 D59 -0.21359 -0.00000 0.00005 -0.00003 0.00002 -0.21357 D60 -2.56593 0.00000 0.00004 -0.00001 0.00003 -2.56590 D61 2.31369 -0.00000 -0.00003 0.00001 -0.00001 2.31368 D62 -0.03865 0.00000 -0.00003 0.00003 -0.00000 -0.03865 D63 3.13340 0.00000 -0.00001 0.00002 0.00001 3.13341 D64 -0.20373 0.00000 0.00001 -0.00000 0.00000 -0.20373 D65 -0.02276 0.00000 -0.00000 0.00002 0.00002 -0.02273 D66 2.92330 0.00000 0.00001 0.00000 0.00002 2.92332 D67 -2.84774 -0.00000 0.00003 0.00000 0.00003 -2.84771 D68 0.47142 0.00000 0.00000 0.00003 0.00003 0.47144 D69 0.48543 0.00000 0.00001 0.00003 0.00004 0.48547 D70 -2.47860 0.00000 -0.00001 0.00005 0.00004 -2.47856 D71 -0.25805 -0.00000 -0.00001 -0.00004 -0.00005 -0.25810 D72 2.69346 -0.00000 0.00001 -0.00006 -0.00005 2.69341 D73 2.76426 0.00000 -0.00000 0.00004 0.00004 2.76429 D74 -0.24089 0.00000 -0.00001 0.00003 0.00002 -0.24087 D75 -0.09362 0.00000 -0.00019 0.00002 -0.00016 -0.09378 D76 3.02098 0.00000 -0.00022 0.00012 -0.00009 3.02089 D77 1.24491 0.00000 -0.00020 0.00002 -0.00018 1.24473 D78 -1.92367 0.00000 -0.00024 0.00012 -0.00011 -1.92378 D79 -2.68989 -0.00000 -0.00019 -0.00001 -0.00020 -2.69008 D80 0.42471 0.00000 -0.00022 0.00010 -0.00013 0.42459 D81 0.00568 -0.00001 0.00009 -0.00020 -0.00011 0.00557 D82 -3.13564 -0.00000 0.00010 -0.00012 -0.00002 -3.13565 D83 3.14072 -0.00000 -0.00008 -0.00005 -0.00013 3.14059 D84 -0.00059 0.00000 -0.00007 0.00003 -0.00004 -0.00063 D85 -3.13586 -0.00000 -0.00085 -0.00004 -0.00089 -3.13675 D86 0.00574 -0.00000 -0.00085 -0.00005 -0.00090 0.00485 D87 0.00544 -0.00000 -0.00086 -0.00013 -0.00099 0.00446 D88 -3.13614 -0.00000 -0.00086 -0.00013 -0.00099 -3.13713 D89 -3.14118 -0.00000 -0.00005 -0.00001 -0.00005 -3.14123 D90 0.00095 -0.00000 -0.00010 -0.00001 -0.00011 0.00084 D91 0.00041 -0.00000 -0.00005 0.00000 -0.00005 0.00036 D92 -3.14065 -0.00000 -0.00010 -0.00000 -0.00011 -3.14076 D93 3.14149 0.00000 0.00004 0.00001 0.00004 3.14154 D94 -0.00010 0.00000 0.00003 0.00001 0.00004 -0.00006 D95 -0.00009 0.00000 0.00004 0.00000 0.00004 -0.00005 D96 3.14150 0.00000 0.00004 0.00000 0.00004 3.14154 D97 -0.00039 0.00000 0.00003 -0.00000 0.00003 -0.00037 D98 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14067 0.00000 0.00008 0.00000 0.00008 3.14075 D100 -0.00061 0.00000 0.00005 0.00000 0.00005 -0.00055 D101 0.00007 0.00000 0.00001 0.00000 0.00001 0.00008 D102 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D103 3.14134 0.00000 0.00004 0.00000 0.00004 3.14138 D104 0.00005 0.00000 0.00003 -0.00000 0.00003 0.00008 D105 0.00024 -0.00000 -0.00002 0.00000 -0.00002 0.00022 D106 -3.14156 -0.00000 -0.00001 0.00000 -0.00001 -3.14158 D107 3.14154 -0.00000 -0.00001 0.00000 -0.00001 3.14153 D108 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D109 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D110 3.14137 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14158 -0.00000 -0.00001 -0.00000 -0.00001 3.14156 D112 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003313 0.000006 NO RMS Displacement 0.000575 0.000004 NO Predicted change in Energy=-7.877085D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727434 5.278301 7.316258 2 9 0 -1.125313 7.881572 3.770546 3 9 0 3.833188 9.717932 3.955124 4 8 0 3.138226 5.678193 4.877345 5 1 0 3.377032 5.429700 3.958316 6 7 0 5.322479 7.402845 0.970702 7 7 0 4.498696 5.999414 2.521119 8 7 0 4.998524 7.112004 3.111314 9 7 0 2.015946 7.547795 8.471495 10 7 0 -0.444128 9.372209 15.439776 11 6 0 4.713290 6.224144 1.239169 12 6 0 5.479806 7.934650 2.169850 13 6 0 4.933340 7.260923 4.555827 14 6 0 3.529115 6.988342 5.058629 15 6 0 2.380271 8.045214 4.919087 16 6 0 1.043622 7.521674 4.564008 17 6 0 0.089840 8.350034 4.104732 18 6 0 0.282917 9.780702 4.195702 19 6 0 1.558610 10.217930 4.183311 20 6 0 2.589604 9.396712 4.382632 21 6 0 3.037377 7.616376 6.290605 22 6 0 2.287820 6.929017 7.362077 23 6 0 1.085415 5.483645 8.893272 24 6 0 1.331204 6.744147 9.356469 25 6 0 0.942123 7.293364 10.668485 26 6 0 0.250668 6.520669 11.608274 27 6 0 -0.108023 7.049924 12.834961 28 6 0 0.222976 8.373102 13.143855 29 6 0 0.913627 9.155182 12.214238 30 6 0 1.267190 8.615228 10.989631 31 6 0 -0.146237 8.925962 14.414119 32 1 0 4.420355 5.513565 0.479615 33 1 0 5.924895 8.891551 2.398725 34 1 0 0.836795 6.467830 4.690220 35 1 0 -0.578802 10.400861 4.436402 36 1 0 3.644128 8.421422 6.691164 37 1 0 0.574141 4.669387 9.384152 38 1 0 -0.013283 5.493378 11.386171 39 1 0 -0.643454 6.443273 13.555890 40 1 0 1.170017 10.180628 12.453958 41 1 0 1.802094 9.214640 10.264077 42 1 0 5.277043 8.258163 4.810697 43 1 0 5.594435 6.524392 5.019000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.242829 0.000000 3 F 5.953297 5.290843 0.000000 4 O 2.845795 4.925205 4.201542 0.000000 5 H 3.744313 5.130111 4.312426 0.981526 0.000000 6 N 7.596323 7.045731 4.060097 4.796587 4.074788 7 N 5.585092 6.060780 4.040624 2.739683 1.910036 8 N 5.634186 6.207108 2.976723 2.938603 2.485316 9 N 2.562891 5.663729 5.330054 4.203907 5.167946 10 N 9.352395 11.783757 12.260187 11.749211 12.726687 11 C 6.836737 6.576034 4.511933 4.001901 3.132169 12 C 6.900870 6.796516 3.013079 4.231444 3.727605 13 C 4.672110 6.140777 2.758274 2.414713 2.476386 14 C 3.356663 4.911284 2.959872 1.379183 1.913944 15 C 3.718660 3.692566 2.416232 2.485764 2.959311 16 C 3.615965 2.337389 3.602217 2.807840 3.191867 17 C 4.736154 1.344520 3.988256 4.126539 4.399479 18 C 5.665343 2.402199 3.558967 5.044601 5.344260 19 C 5.851820 3.582232 2.340037 4.856550 5.126834 20 C 5.129406 4.058436 1.353680 3.791189 4.066605 21 C 2.869584 4.873296 3.241037 2.400839 3.215041 22 C 1.743845 5.045387 4.666213 2.908891 3.875555 23 C 1.715030 6.072865 7.061498 4.514372 5.441343 24 C 2.543258 6.207313 6.654161 4.946123 5.920578 25 C 3.989312 7.225084 7.701039 6.400699 7.377560 26 C 4.705923 8.073126 9.034802 7.372460 8.335840 27 C 6.079772 9.159156 10.074866 8.703070 9.672930 28 C 6.767723 9.482531 9.963683 9.170409 10.148193 29 C 6.299419 8.779253 8.778012 8.418330 9.386577 30 C 4.984032 7.640517 7.568659 7.034699 8.002401 31 C 8.197298 10.739413 11.218451 10.596498 11.574157 32 H 7.351657 6.869652 5.486404 4.583774 3.632756 33 H 7.406510 7.253094 2.735054 4.922880 4.572563 34 H 3.017333 2.587340 4.481284 2.440313 2.840106 35 H 6.312917 2.662491 4.490399 6.026137 6.370999 36 H 3.734122 5.618630 3.033578 3.327338 4.060812 37 H 2.444800 6.687215 8.098367 5.282380 6.154184 38 H 4.431765 8.058401 9.373509 7.234016 8.165251 39 H 6.775785 9.902214 11.087760 9.497557 10.454906 40 H 7.123165 9.271237 8.918339 9.030550 9.980890 41 H 4.918330 7.246566 6.646920 6.580926 7.521225 42 H 5.268504 6.497222 2.224331 3.351898 3.512378 43 H 4.667316 6.968184 3.799016 2.601746 2.690776 6 7 8 9 10 6 N 0.000000 7 N 2.247672 0.000000 8 N 2.184434 1.354996 0.000000 9 N 8.198540 6.630875 6.149571 0.000000 10 N 15.699880 14.237238 13.664624 7.611662 0.000000 11 C 1.353707 1.319071 2.091550 7.831619 15.432644 12 C 1.321183 2.197977 1.339676 7.201299 14.603099 13 C 3.608974 2.433178 1.453631 4.891415 12.322136 14 C 4.483203 2.890851 2.442640 3.774960 11.368276 15 C 4.965779 3.797798 3.315746 3.605518 10.973743 16 C 5.588790 4.292808 4.233131 4.026729 11.131945 17 C 6.172505 5.241303 5.158951 4.839637 11.393558 18 C 6.438323 5.905519 5.525829 5.125589 11.274957 19 C 5.693177 5.403967 4.756991 5.072209 11.464476 20 C 4.804725 4.318738 3.555143 4.523978 11.465799 21 C 5.793846 4.354198 3.769400 2.409213 9.945409 22 C 7.091075 5.402500 5.044838 1.299080 8.870284 23 C 9.187119 7.247126 7.169032 2.303150 7.766411 24 C 9.310491 7.570313 7.251656 1.377643 6.860404 25 C 10.641734 8.983490 8.578934 2.458576 5.385954 26 C 11.817760 10.044592 9.751418 3.743071 4.826430 27 C 13.052799 11.344636 10.983169 4.878418 3.505857 28 C 13.233744 11.694387 11.182491 5.072162 2.591234 29 C 12.203514 10.805931 10.184507 4.219825 3.506379 30 C 10.876312 9.434024 8.845926 2.835676 4.827569 31 C 14.592882 13.098990 12.550395 6.472184 1.157517 32 H 2.150436 2.099982 3.132910 8.590077 16.197492 33 H 2.149046 3.226992 2.129021 7.346025 14.521173 34 H 5.901731 4.281814 4.497543 4.105455 11.208440 35 H 7.471566 6.987276 6.609010 5.581638 11.052171 36 H 6.047978 4.897518 4.045280 2.565887 9.703404 37 H 10.040152 8.017002 8.055436 3.346189 7.734597 38 H 11.857420 9.960079 9.808742 4.102894 5.626959 39 H 13.960662 12.182154 11.889839 5.843239 3.488184 40 H 12.522947 11.279359 10.552674 4.848445 3.489142 41 H 10.101610 8.806971 8.111736 2.457124 5.644307 42 H 3.934361 3.309069 2.068612 4.953869 12.122302 43 H 4.151428 2.777707 2.083186 5.076678 12.376061 11 12 13 14 15 11 C 0.000000 12 C 2.092736 0.000000 13 C 3.481889 2.538783 0.000000 14 C 4.071184 3.611888 1.516231 0.000000 15 C 4.722400 4.144592 2.695409 1.567256 0.000000 16 C 5.119042 5.057891 3.898457 2.589743 1.478785 17 C 5.840133 5.741781 4.984892 3.820044 2.449932 18 C 6.404560 5.875341 5.301454 4.368034 2.816753 19 C 5.879652 4.964189 4.502385 3.883209 2.436635 20 C 4.945361 3.922665 3.175641 2.672059 1.469065 21 C 5.501272 4.800768 2.594317 1.467651 1.580111 22 C 6.623425 6.177321 3.870915 2.617290 2.687498 23 C 8.502653 8.397768 6.064543 4.789601 4.902289 24 C 8.809056 8.383060 6.024003 4.833412 4.741696 25 C 10.211607 9.655497 7.300374 6.185148 5.974038 26 C 11.292531 10.882421 8.497789 7.339264 7.183639 27 C 12.585284 12.072745 9.695563 8.585099 8.357229 28 C 12.903584 12.176013 9.857926 8.844151 8.509304 29 C 11.978337 11.100875 8.854240 7.920778 7.523450 30 C 10.614348 9.797850 7.527857 6.552851 6.198013 31 C 14.300145 13.511373 11.214294 10.236591 9.864816 32 H 1.080581 3.137034 4.464517 4.892509 5.502735 33 H 3.150812 1.079883 2.880142 4.054263 4.430899 34 H 5.195801 5.482826 4.174775 2.766812 2.218747 35 H 7.461468 6.922874 6.344856 5.376564 3.812896 36 H 5.974561 4.903972 2.751089 2.175343 2.208873 37 H 9.267717 9.315238 7.002243 5.728838 5.881762 38 H 11.217672 11.003382 8.616664 7.404141 7.352833 39 H 13.432956 13.013855 10.619337 9.482135 9.289967 40 H 12.408870 11.374603 9.223219 8.393267 7.924582 41 H 9.943193 8.982230 6.797488 5.919096 5.501888 42 H 4.148598 2.668305 1.085163 2.174665 2.906610 43 H 3.892773 3.181136 1.092727 2.117160 3.557208 16 17 18 19 20 16 C 0.000000 17 C 1.344178 0.000000 18 C 2.411955 1.446500 0.000000 19 C 2.771271 2.377497 1.348597 0.000000 20 C 2.436950 2.724258 2.345889 1.333070 0.000000 21 C 2.639160 3.742228 4.081663 3.659990 2.647727 22 C 3.119049 4.178601 4.709318 4.631766 3.880424 23 C 4.785169 5.668992 6.416842 6.694857 6.157967 24 C 4.863634 5.630328 6.078905 6.235419 5.775701 25 C 6.109588 6.702670 6.965509 7.140772 6.830096 26 C 7.159084 7.724997 8.097844 8.397055 8.121093 27 C 8.364061 8.828722 9.069001 9.362958 9.177498 28 C 8.660957 9.040133 9.058387 9.245467 9.132783 29 C 7.823763 8.190907 8.067589 8.126575 8.012570 30 C 6.521846 6.989872 6.963088 6.998541 6.783209 31 C 10.020603 10.328160 10.263080 10.452040 10.408514 32 H 5.667194 6.319841 7.009718 6.636113 5.802071 33 H 5.512879 6.103406 5.987623 4.899844 3.913469 34 H 1.081339 2.107944 3.395062 3.852431 3.427142 35 H 3.307305 2.182425 1.088621 2.160104 3.324154 36 H 3.478069 4.396326 4.401444 3.723729 2.718921 37 H 5.620476 6.453990 7.289058 7.668394 7.171116 38 H 7.195342 7.822434 8.376857 8.756337 8.429745 39 H 9.212118 9.669428 9.980466 10.341294 10.164847 40 H 8.326904 8.615534 8.315389 8.279856 8.232622 41 H 5.994348 6.451115 6.281202 6.167787 5.936726 42 H 4.304082 5.235829 5.257151 4.249829 2.949893 43 H 4.680971 5.871066 6.284393 5.534301 4.205259 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890062 2.424755 0.000000 24 C 3.615430 2.219660 1.365221 0.000000 25 C 4.864182 3.588312 2.539093 1.474588 0.000000 26 C 6.102781 4.727254 3.023815 2.507614 1.399418 27 C 7.283064 5.975545 4.406182 3.776875 2.419853 28 C 7.447183 6.306974 5.211547 4.269187 2.794721 29 C 6.478245 5.512502 4.953636 3.762221 2.420027 30 C 5.119777 4.128455 3.772874 2.484404 1.398617 31 C 8.822806 7.722935 6.621651 5.702892 4.228437 32 H 6.332618 7.342990 9.050544 9.479226 10.912326 33 H 5.011043 6.458693 8.787123 8.609503 9.786273 34 H 2.953465 3.075222 4.323897 4.700497 6.035914 35 H 4.926274 5.369432 6.841953 6.420805 7.128016 36 H 1.084754 2.125316 4.475134 3.907265 4.938869 37 H 4.931766 3.483018 1.079528 2.208742 2.944517 38 H 6.307016 4.852779 2.724294 2.737108 2.160514 39 H 8.228551 6.869616 5.064570 4.650262 3.402031 40 H 6.931764 6.144079 5.894683 4.629236 3.402373 41 H 4.457449 3.725803 4.038943 2.673729 2.143455 42 H 2.760094 4.148689 6.475733 6.206926 7.350921 43 H 3.057443 4.072768 6.035264 6.085809 7.358805 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406301 1.398491 0.000000 29 C 2.783408 2.420987 1.397439 0.000000 30 C 2.408986 2.783278 2.406178 1.384276 0.000000 31 C 3.716952 2.452492 1.433716 2.452618 3.717722 32 H 11.926760 13.248441 13.644703 12.777319 11.402771 33 H 11.074011 12.194372 12.175323 11.023910 9.776207 34 H 6.943041 8.219996 8.687392 7.989907 6.669268 35 H 8.196320 9.054624 8.976324 8.017094 7.038535 36 H 6.269482 7.328430 7.303687 6.204707 4.915711 37 H 2.911804 4.247398 5.289253 5.314790 4.315964 38 H 1.083664 2.128568 3.382024 3.866997 3.397470 39 H 2.144446 1.083720 2.155160 3.402790 3.866993 40 H 3.867257 3.402919 2.154064 1.083855 2.145734 41 H 3.386926 3.865746 3.390416 2.143837 1.082518 42 H 8.630781 9.738973 9.746708 8.640397 7.374662 43 H 8.483773 9.689348 9.913808 8.977888 7.664534 31 32 33 34 35 31 C 0.000000 32 H 15.055518 0.000000 33 H 13.462151 4.166223 0.000000 34 H 10.077846 5.610857 6.083924 0.000000 35 H 10.095409 8.033268 6.980560 4.187728 0.000000 36 H 8.617742 6.902282 4.883436 3.962501 5.180277 37 H 6.628570 9.736364 9.759786 5.033526 7.658937 38 H 4.579168 11.773297 11.295296 6.819674 8.526576 39 H 2.673486 14.053308 13.176478 8.988428 9.941415 40 H 2.673751 13.256360 11.197245 8.612290 8.209024 41 H 4.593711 10.783735 8.886261 6.288454 6.406058 42 H 11.049146 5.198558 2.576529 4.789114 6.246774 43 H 11.269034 4.796483 3.546616 4.769323 7.312680 36 37 38 39 40 36 H 0.000000 37 H 5.545699 0.000000 38 H 6.632736 2.243236 0.000000 39 H 8.331920 4.693890 2.450937 0.000000 40 H 6.513512 6.336604 4.950826 4.297761 0.000000 41 H 4.097315 4.789725 4.289811 4.949466 2.475527 42 H 2.495840 7.477506 8.880791 10.715619 8.887237 43 H 3.193517 6.906443 8.546951 10.573378 9.392665 41 42 43 41 H 0.000000 42 H 6.536778 0.000000 43 H 7.009288 1.774849 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200821 0.0637574 0.0616273 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3186969975 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000463 -0.000414 0.000268 Rot= 1.000000 0.000008 -0.000005 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35790348. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2253 210. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3279 1187. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892547 A.U. after 6 cycles NFock= 6 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 -0.000000556 -0.000004717 -0.000001858 2 9 -0.000009474 -0.000006219 -0.000002523 3 9 -0.000010693 -0.000001869 0.000005791 4 8 0.000002738 -0.000010753 -0.000001852 5 1 -0.000004130 0.000001263 0.000001510 6 7 -0.000002044 0.000002407 -0.000018302 7 7 0.000004863 0.000004757 0.000001021 8 7 -0.000009263 0.000000283 -0.000014570 9 7 -0.000004691 -0.000002042 0.000002097 10 7 0.000010275 -0.000020122 -0.000040323 11 6 -0.000001905 -0.000004732 0.000009719 12 6 0.000010080 -0.000011315 0.000028482 13 6 -0.000009560 -0.000004327 0.000005337 14 6 0.000009188 0.000018177 -0.000008167 15 6 -0.000002174 -0.000011308 0.000011051 16 6 -0.000004378 0.000005779 -0.000001162 17 6 0.000016857 0.000009339 0.000000840 18 6 -0.000000382 0.000000489 -0.000000672 19 6 -0.000004000 -0.000009409 -0.000001432 20 6 0.000019459 0.000019069 -0.000007349 21 6 -0.000005224 -0.000006390 0.000004123 22 6 -0.000002095 -0.000001761 0.000001083 23 6 0.000003479 0.000007921 -0.000002504 24 6 -0.000000137 0.000003405 -0.000000078 25 6 0.000001151 0.000006139 0.000000562 26 6 0.000001656 0.000003398 -0.000006859 27 6 0.000000350 0.000008015 0.000002963 28 6 -0.000003532 -0.000007589 0.000000585 29 6 -0.000002448 0.000001884 0.000006454 30 6 -0.000001516 -0.000015684 -0.000005589 31 6 -0.000010841 0.000022980 0.000041441 32 1 0.000000830 0.000001699 -0.000003206 33 1 0.000000093 0.000001623 -0.000001656 34 1 -0.000001113 -0.000000681 -0.000001355 35 1 0.000005184 0.000004611 0.000002809 36 1 0.000002463 0.000002185 -0.000001840 37 1 -0.000001213 -0.000002717 -0.000002639 38 1 -0.000002538 -0.000001636 -0.000001385 39 1 -0.000001577 0.000000106 -0.000000274 40 1 -0.000000199 -0.000001629 0.000000632 41 1 0.000001152 0.000001204 -0.000001274 42 1 -0.000000546 0.000000668 0.000000771 43 1 0.000006410 -0.000002498 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041441 RMS 0.000008798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046021 RMS 0.000004272 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= -9.88D-09 DEPred=-7.88D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.99D-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 --- 0.00067 0.00184 0.00461 0.01029 0.01081 Eigenvalues --- 0.01366 0.01459 0.01535 0.01746 0.01804 Eigenvalues --- 0.01856 0.01886 0.01958 0.02096 0.02113 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02341 0.02397 Eigenvalues --- 0.02409 0.02490 0.02518 0.02538 0.02620 Eigenvalues --- 0.02982 0.03466 0.04369 0.04733 0.05163 Eigenvalues --- 0.05431 0.05562 0.05847 0.06550 0.06993 Eigenvalues --- 0.08699 0.08848 0.09381 0.11107 0.12580 Eigenvalues --- 0.13127 0.15622 0.15855 0.15964 0.15997 Eigenvalues --- 0.16000 0.16001 0.16008 0.16101 0.16351 Eigenvalues --- 0.16819 0.17948 0.18075 0.20430 0.21219 Eigenvalues --- 0.22025 0.22777 0.22926 0.23430 0.23600 Eigenvalues --- 0.23914 0.24182 0.24417 0.24591 0.25001 Eigenvalues --- 0.25046 0.25645 0.25802 0.26059 0.27888 Eigenvalues --- 0.29493 0.30361 0.30945 0.31721 0.32588 Eigenvalues --- 0.33269 0.33334 0.34485 0.34993 0.35104 Eigenvalues --- 0.35286 0.35311 0.35377 0.35413 0.35476 Eigenvalues --- 0.35490 0.35629 0.35729 0.35828 0.35900 Eigenvalues --- 0.35970 0.36242 0.36398 0.40429 0.42179 Eigenvalues --- 0.42752 0.44190 0.45478 0.46124 0.46696 Eigenvalues --- 0.46906 0.47704 0.48296 0.49454 0.49796 Eigenvalues --- 0.50005 0.51176 0.52135 0.52493 0.54398 Eigenvalues --- 0.54938 0.56265 0.57826 0.58705 0.60836 Eigenvalues --- 0.64932 0.66666 1.67028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.51212793D-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: 1.95812 -0.95812 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00055408 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00001 -0.00000 0.00001 3.29540 R2 3.24094 -0.00000 -0.00001 -0.00000 -0.00001 3.24093 R3 2.54077 0.00001 0.00000 0.00001 0.00001 2.54079 R4 2.55808 -0.00001 0.00000 -0.00002 -0.00001 2.55807 R5 1.85481 -0.00000 -0.00001 -0.00000 -0.00002 1.85479 R6 2.60628 0.00001 0.00002 0.00001 0.00003 2.60631 R7 2.55814 0.00000 0.00001 0.00001 0.00002 2.55816 R8 2.49667 0.00001 0.00001 0.00001 0.00002 2.49669 R9 2.56057 -0.00001 -0.00001 -0.00000 -0.00001 2.56056 R10 2.49268 -0.00000 -0.00001 -0.00000 -0.00001 2.49267 R11 2.53162 -0.00001 -0.00001 -0.00001 -0.00002 2.53160 R12 2.74696 0.00000 -0.00000 0.00000 0.00000 2.74697 R13 2.45491 -0.00000 0.00000 -0.00000 0.00000 2.45491 R14 2.60337 -0.00001 0.00000 -0.00001 -0.00001 2.60336 R15 2.18739 -0.00005 0.00001 -0.00001 -0.00000 2.18739 R16 2.04200 0.00000 -0.00000 0.00000 0.00000 2.04200 R17 2.04068 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86526 -0.00001 -0.00001 -0.00002 -0.00002 2.86524 R19 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R20 2.06496 0.00000 0.00000 0.00001 0.00001 2.06496 R21 2.96169 0.00000 -0.00004 -0.00002 -0.00006 2.96163 R22 2.77346 0.00000 0.00000 0.00000 0.00001 2.77346 R23 2.79450 0.00000 -0.00001 0.00001 0.00000 2.79450 R24 2.77613 0.00001 -0.00000 0.00002 0.00002 2.77615 R25 2.98598 -0.00000 0.00003 -0.00001 0.00003 2.98600 R26 2.54013 -0.00000 -0.00000 -0.00000 -0.00001 2.54012 R27 2.04343 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73349 -0.00000 0.00001 0.00000 0.00001 2.73350 R29 2.54848 -0.00000 0.00001 -0.00001 -0.00000 2.54847 R30 2.05720 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51914 -0.00000 0.00000 -0.00000 -0.00000 2.51913 R32 2.79165 -0.00000 -0.00001 -0.00001 -0.00001 2.79164 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57989 0.00000 -0.00000 0.00000 -0.00000 2.57989 R35 2.04001 0.00000 -0.00000 0.00000 0.00000 2.04001 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78657 R37 2.64452 -0.00000 -0.00000 -0.00000 -0.00001 2.64451 R38 2.64300 -0.00001 -0.00001 -0.00001 -0.00002 2.64299 R39 2.61407 0.00001 0.00001 0.00001 0.00001 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64276 -0.00001 -0.00000 -0.00001 -0.00001 2.64275 R42 2.04793 0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64078 -0.00000 0.00000 -0.00000 0.00000 2.64078 R44 2.70933 0.00000 -0.00000 0.00000 -0.00000 2.70933 R45 2.61590 0.00001 0.00001 0.00001 0.00001 2.61591 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00001 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55359 -0.00001 -0.00000 -0.00001 -0.00001 1.55358 A2 1.86985 0.00000 0.00001 -0.00001 0.00000 1.86985 A3 1.79679 -0.00001 -0.00001 -0.00000 -0.00002 1.79677 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90777 0.00000 0.00000 0.00001 0.00001 1.90778 A6 2.09487 0.00000 -0.00000 0.00002 0.00001 2.09488 A7 2.28042 -0.00001 0.00000 -0.00002 -0.00002 2.28040 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99796 0.00000 0.00000 -0.00000 0.00000 1.99797 A10 2.15936 -0.00000 -0.00001 -0.00001 -0.00002 2.15935 A11 2.12586 0.00000 0.00000 0.00001 0.00002 2.12587 A12 1.92611 0.00000 0.00001 -0.00000 0.00000 1.92612 A13 2.21196 -0.00000 0.00001 -0.00001 0.00000 2.21196 A14 2.14511 0.00000 -0.00002 0.00001 -0.00001 2.14510 A15 1.93119 0.00000 -0.00001 -0.00000 -0.00001 1.93118 A16 1.88950 -0.00000 0.00000 -0.00001 -0.00000 1.88950 A17 1.90184 -0.00000 0.00000 -0.00001 -0.00000 1.90184 A18 1.96130 -0.00000 -0.00000 -0.00000 -0.00001 1.96129 A19 1.87399 0.00000 0.00001 0.00002 0.00003 1.87402 A20 1.90524 -0.00000 0.00000 -0.00000 -0.00000 1.90524 A21 1.97107 -0.00000 -0.00000 -0.00001 -0.00001 1.97106 A22 2.00549 0.00000 -0.00001 0.00002 0.00001 2.00550 A23 2.00631 -0.00000 0.00001 -0.00003 -0.00001 2.00630 A24 2.12718 0.00000 -0.00002 0.00001 -0.00001 2.12718 A25 2.10800 0.00000 0.00001 0.00000 0.00001 2.10801 A26 2.03221 0.00000 0.00002 0.00001 0.00003 2.03224 A27 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94638 -0.00000 -0.00000 -0.00001 -0.00001 1.94637 A29 2.08085 0.00000 0.00001 -0.00000 0.00001 2.08086 A30 2.10294 0.00000 -0.00002 -0.00001 -0.00003 2.10291 A31 2.10044 0.00000 0.00000 0.00001 0.00001 2.10046 A32 2.08276 0.00000 -0.00000 -0.00000 -0.00000 2.08276 A33 2.09989 -0.00000 -0.00000 -0.00001 -0.00001 2.09988 A34 2.10772 -0.00001 -0.00000 -0.00001 -0.00001 2.10771 A35 2.07245 0.00000 0.00001 0.00001 0.00002 2.07248 A36 2.08669 0.00000 -0.00001 -0.00000 -0.00001 2.08668 A37 2.03347 -0.00000 0.00000 -0.00002 -0.00001 2.03346 A38 2.06200 0.00001 0.00000 0.00002 0.00002 2.06202 A39 2.17258 -0.00000 -0.00000 -0.00001 -0.00001 2.17257 A40 2.12997 0.00001 -0.00002 0.00003 0.00001 2.12999 A41 2.05390 0.00000 -0.00001 0.00001 -0.00000 2.05390 A42 2.11425 0.00000 0.00000 0.00001 0.00001 2.11426 A43 2.10730 -0.00001 0.00001 -0.00002 -0.00001 2.10728 A44 2.18919 0.00000 0.00002 -0.00000 0.00001 2.18921 A45 2.02655 -0.00000 0.00000 -0.00000 0.00000 2.02655 A46 2.14698 -0.00000 0.00001 -0.00000 0.00001 2.14699 A47 1.93019 -0.00000 -0.00001 -0.00001 -0.00003 1.93017 A48 1.94045 0.00000 -0.00000 0.00001 0.00001 1.94045 A49 1.98894 0.00000 -0.00000 0.00001 0.00001 1.98895 A50 2.19498 0.00000 0.00001 -0.00001 0.00001 2.19498 A51 2.09899 -0.00000 -0.00001 -0.00000 -0.00001 2.09897 A52 1.93385 0.00000 0.00001 0.00001 0.00002 1.93387 A53 2.10030 -0.00001 -0.00001 -0.00002 -0.00003 2.10028 A54 2.24901 0.00000 0.00000 0.00000 0.00001 2.24902 A55 1.99340 -0.00000 -0.00000 -0.00001 -0.00001 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21212 0.00000 0.00000 0.00001 0.00001 2.21213 A58 2.12027 0.00000 0.00000 0.00000 0.00001 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00001 2.07429 A61 2.10876 0.00000 0.00000 0.00000 0.00000 2.10876 A62 2.10150 -0.00000 0.00000 -0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00001 2.07292 A64 2.09035 0.00000 -0.00000 0.00000 0.00000 2.09035 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 0.00000 2.09399 A67 2.09388 -0.00000 0.00000 -0.00001 -0.00000 2.09388 A68 2.09392 0.00000 -0.00000 0.00001 0.00000 2.09393 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 -0.00001 0.00000 -0.00001 2.09027 A71 2.09355 -0.00000 0.00000 -0.00000 0.00000 2.09356 A72 2.09935 0.00000 0.00000 -0.00000 0.00000 2.09935 A73 2.10880 0.00000 0.00001 0.00000 0.00001 2.10881 A74 2.07634 -0.00000 -0.00000 0.00000 -0.00000 2.07633 A75 2.09805 -0.00000 -0.00000 -0.00000 -0.00001 2.09804 A76 3.14156 -0.00000 0.00003 -0.00002 0.00001 3.14157 A77 3.14185 -0.00000 -0.00002 0.00003 0.00002 3.14187 D1 0.00935 0.00000 -0.00011 0.00012 0.00002 0.00937 D2 3.12550 0.00000 -0.00004 0.00008 0.00004 3.12553 D3 -0.00804 0.00000 0.00011 -0.00012 -0.00000 -0.00804 D4 3.13948 0.00000 0.00014 -0.00005 0.00009 3.13957 D5 -0.81266 -0.00000 0.00001 -0.00012 -0.00011 -0.81277 D6 1.73494 -0.00000 -0.00005 -0.00008 -0.00013 1.73481 D7 2.95601 -0.00000 -0.00002 -0.00008 -0.00010 2.95591 D8 -0.00826 0.00000 -0.00002 0.00003 0.00002 -0.00824 D9 3.13394 0.00000 -0.00003 0.00004 0.00001 3.13394 D10 0.00783 -0.00000 0.00007 -0.00010 -0.00003 0.00779 D11 -3.13159 0.00000 -0.00000 0.00003 0.00002 -3.13157 D12 0.00002 -0.00000 0.00008 -0.00010 -0.00003 -0.00000 D13 3.12642 -0.00000 0.00008 -0.00000 0.00008 3.12650 D14 0.00521 0.00000 -0.00004 0.00004 0.00000 0.00522 D15 -3.13697 0.00000 -0.00002 0.00004 0.00002 -3.13696 D16 -0.00523 0.00000 -0.00010 0.00013 0.00004 -0.00519 D17 3.13429 -0.00000 -0.00003 0.00001 -0.00002 3.13428 D18 -3.12947 0.00000 -0.00010 0.00002 -0.00009 -3.12956 D19 0.01005 -0.00000 -0.00004 -0.00011 -0.00014 0.00991 D20 -0.87185 -0.00000 0.00000 0.00010 0.00010 -0.87175 D21 -3.02825 -0.00000 0.00002 0.00011 0.00012 -3.02813 D22 1.18474 0.00000 0.00001 0.00011 0.00013 1.18486 D23 2.25084 0.00000 0.00001 0.00023 0.00024 2.25107 D24 0.09443 0.00000 0.00002 0.00023 0.00026 0.09469 D25 -1.97576 0.00000 0.00002 0.00024 0.00026 -1.97550 D26 -0.00790 -0.00000 0.00007 -0.00009 -0.00003 -0.00793 D27 -3.12559 -0.00000 0.00001 -0.00005 -0.00005 -3.12564 D28 0.00149 0.00000 0.00002 0.00000 0.00002 0.00152 D29 -3.14044 0.00000 -0.00005 0.00004 -0.00002 -3.14046 D30 1.14922 0.00000 -0.00001 0.00005 0.00003 1.14925 D31 -1.35163 -0.00000 0.00004 -0.00000 0.00004 -1.35159 D32 -2.66013 -0.00000 0.00002 -0.00001 0.00001 -2.66012 D33 -3.01954 0.00000 -0.00002 0.00004 0.00001 -3.01953 D34 0.76279 -0.00000 0.00004 -0.00001 0.00002 0.76281 D35 -0.54571 -0.00000 0.00001 -0.00002 -0.00001 -0.54572 D36 -0.92433 0.00000 -0.00002 0.00004 0.00003 -0.92430 D37 2.85801 0.00000 0.00004 -0.00001 0.00003 2.85804 D38 1.54950 -0.00000 0.00002 -0.00001 0.00000 1.54951 D39 -0.03861 -0.00000 0.00003 -0.00003 -0.00000 -0.03861 D40 -2.56388 -0.00000 0.00000 -0.00005 -0.00004 -2.56393 D41 2.45072 -0.00000 -0.00002 0.00001 -0.00001 2.45071 D42 -0.07456 -0.00000 -0.00005 -0.00000 -0.00006 -0.07461 D43 0.10026 -0.00000 0.00001 -0.00004 -0.00003 0.10024 D44 2.67307 0.00000 0.00004 -0.00002 0.00002 2.67309 D45 -2.36107 0.00000 -0.00002 0.00001 -0.00001 -2.36107 D46 0.21174 0.00000 0.00001 0.00003 0.00004 0.21178 D47 -2.85486 0.00000 -0.00005 -0.00003 -0.00008 -2.85494 D48 0.30114 0.00000 -0.00006 -0.00004 -0.00010 0.30104 D49 -0.25960 -0.00000 -0.00002 -0.00002 -0.00004 -0.25965 D50 2.89639 -0.00000 -0.00004 -0.00003 -0.00007 2.89633 D51 2.31874 -0.00000 -0.00006 -0.00004 -0.00010 2.31864 D52 -0.80845 -0.00000 -0.00008 -0.00005 -0.00013 -0.80857 D53 0.03487 -0.00000 0.00004 0.00005 0.00009 0.03496 D54 3.04462 -0.00000 0.00005 0.00002 0.00007 3.04470 D55 -2.51671 -0.00000 0.00000 0.00003 0.00003 -2.51668 D56 0.49304 -0.00000 0.00002 0.00001 0.00002 0.49306 D57 1.19621 0.00000 0.00003 0.00005 0.00008 1.19629 D58 -2.07723 -0.00000 0.00004 0.00003 0.00007 -2.07716 D59 -0.21357 0.00000 0.00002 0.00002 0.00005 -0.21353 D60 -2.56590 0.00000 0.00003 0.00002 0.00005 -2.56585 D61 2.31368 -0.00000 -0.00001 -0.00000 -0.00001 2.31366 D62 -0.03865 -0.00000 -0.00000 -0.00001 -0.00001 -0.03866 D63 3.13341 0.00000 0.00001 0.00001 0.00001 3.13342 D64 -0.20373 -0.00000 0.00000 -0.00000 0.00000 -0.20372 D65 -0.02273 0.00000 0.00002 0.00002 0.00004 -0.02270 D66 2.92332 -0.00000 0.00002 0.00001 0.00003 2.92335 D67 -2.84771 -0.00000 0.00003 0.00002 0.00004 -2.84767 D68 0.47144 0.00000 0.00003 0.00005 0.00008 0.47152 D69 0.48547 0.00000 0.00004 0.00002 0.00006 0.48552 D70 -2.47856 0.00000 0.00003 0.00006 0.00009 -2.47847 D71 -0.25810 -0.00000 -0.00005 -0.00003 -0.00008 -0.25818 D72 2.69341 -0.00000 -0.00005 -0.00006 -0.00011 2.69330 D73 2.76429 0.00000 0.00003 -0.00001 0.00002 2.76432 D74 -0.24087 0.00000 0.00002 0.00002 0.00004 -0.24083 D75 -0.09378 0.00000 -0.00016 0.00013 -0.00003 -0.09381 D76 3.02089 0.00000 -0.00009 0.00008 -0.00001 3.02088 D77 1.24473 0.00000 -0.00017 0.00012 -0.00005 1.24468 D78 -1.92378 0.00000 -0.00011 0.00007 -0.00003 -1.92382 D79 -2.69008 0.00000 -0.00019 0.00011 -0.00007 -2.69016 D80 0.42459 0.00000 -0.00012 0.00007 -0.00005 0.42454 D81 0.00557 -0.00000 -0.00010 0.00009 -0.00001 0.00556 D82 -3.13565 -0.00000 -0.00002 0.00005 0.00004 -3.13562 D83 3.14059 -0.00000 -0.00013 0.00002 -0.00011 3.14048 D84 -0.00063 -0.00000 -0.00004 -0.00002 -0.00006 -0.00070 D85 -3.13675 -0.00000 -0.00086 -0.00006 -0.00091 -3.13766 D86 0.00485 -0.00000 -0.00086 -0.00006 -0.00092 0.00393 D87 0.00446 -0.00000 -0.00095 -0.00002 -0.00096 0.00349 D88 -3.13713 -0.00000 -0.00095 -0.00002 -0.00097 -3.13810 D89 -3.14123 -0.00000 -0.00005 -0.00000 -0.00005 -3.14129 D90 0.00084 -0.00000 -0.00011 -0.00000 -0.00011 0.00073 D91 0.00036 -0.00000 -0.00005 -0.00000 -0.00005 0.00030 D92 -3.14076 -0.00000 -0.00010 -0.00000 -0.00011 -3.14087 D93 3.14154 0.00000 0.00004 -0.00000 0.00004 3.14158 D94 -0.00006 0.00000 0.00004 -0.00000 0.00004 -0.00002 D95 -0.00005 0.00000 0.00004 0.00000 0.00004 -0.00001 D96 3.14154 0.00000 0.00004 0.00000 0.00004 3.14157 D97 -0.00037 0.00000 0.00002 0.00000 0.00003 -0.00034 D98 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D99 3.14075 0.00000 0.00008 0.00000 0.00008 3.14084 D100 -0.00055 0.00000 0.00005 0.00000 0.00005 -0.00050 D101 0.00008 0.00000 0.00001 -0.00000 0.00001 0.00009 D102 -3.14123 -0.00000 -0.00000 -0.00000 -0.00001 -3.14124 D103 3.14138 0.00000 0.00004 0.00000 0.00004 3.14142 D104 0.00008 -0.00000 0.00002 -0.00000 0.00002 0.00010 D105 0.00022 -0.00000 -0.00002 -0.00000 -0.00002 0.00020 D106 -3.14158 -0.00000 -0.00001 0.00000 -0.00001 -3.14159 D107 3.14153 -0.00000 -0.00001 0.00000 -0.00001 3.14152 D108 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 -0.00000 3.14136 D111 3.14156 -0.00000 -0.00001 -0.00000 -0.00001 3.14155 D112 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003122 0.000006 NO RMS Displacement 0.000554 0.000004 NO Predicted change in Energy=-6.965304D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727670 5.278246 7.316349 2 9 0 -1.125414 7.880990 3.770592 3 9 0 3.832862 9.717975 3.954967 4 8 0 3.138465 5.678188 4.877428 5 1 0 3.377204 5.429712 3.958388 6 7 0 5.322590 7.402950 0.970692 7 7 0 4.498703 5.999599 2.521134 8 7 0 4.998498 7.112213 3.111299 9 7 0 2.015942 7.547836 8.471484 10 7 0 -0.443986 9.372264 15.439805 11 6 0 4.713372 6.224259 1.239190 12 6 0 5.479866 7.934795 2.169841 13 6 0 4.933330 7.261172 4.555808 14 6 0 3.529159 6.988422 5.058634 15 6 0 2.380187 8.045101 4.919026 16 6 0 1.043595 7.521397 4.563971 17 6 0 0.089690 8.349630 4.104736 18 6 0 0.282592 9.780323 4.195731 19 6 0 1.558231 10.217699 4.183240 20 6 0 2.589341 9.396623 4.382535 21 6 0 3.037337 7.616434 6.290591 22 6 0 2.287879 6.929029 7.362095 23 6 0 1.085615 5.483621 8.893339 24 6 0 1.331260 6.744170 9.356483 25 6 0 0.942141 7.293406 10.668479 26 6 0 0.249796 6.521040 11.607879 27 6 0 -0.108863 7.050296 12.834583 28 6 0 0.223041 8.373151 13.143867 29 6 0 0.914549 9.154918 12.214624 30 6 0 1.268081 8.614954 10.990005 31 6 0 -0.146139 8.926013 14.414140 32 1 0 4.420471 5.513658 0.479643 33 1 0 5.924936 8.891708 2.398709 34 1 0 0.836916 6.467517 4.690147 35 1 0 -0.579164 10.400382 4.436551 36 1 0 3.643952 8.421609 6.691097 37 1 0 0.574494 4.669300 9.384274 38 1 0 -0.014935 5.494021 11.385444 39 1 0 -0.644988 6.443896 13.555204 40 1 0 1.171632 10.180118 12.454641 41 1 0 1.803646 9.214128 10.264738 42 1 0 5.276888 8.258476 4.810632 43 1 0 5.594557 6.524759 5.018987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.242782 0.000000 3 F 5.953311 5.290842 0.000000 4 O 2.845810 4.925249 4.201548 0.000000 5 H 3.744304 5.130068 4.312405 0.981515 0.000000 6 N 7.596393 7.045901 4.060114 4.796645 4.074865 7 N 5.585075 6.060649 4.040488 2.739648 1.910034 8 N 5.634199 6.207091 2.976656 2.938599 2.485350 9 N 2.562903 5.663699 5.330068 4.203912 5.167932 10 N 9.352411 11.783835 12.260198 11.749211 12.726671 11 C 6.836755 6.576030 4.511850 4.001912 3.132202 12 C 6.900926 6.796692 3.013142 4.231485 3.727671 13 C 4.672134 6.140775 2.758246 2.414709 2.476427 14 C 3.356686 4.911291 2.959861 1.379199 1.913951 15 C 3.718659 3.692570 2.416233 2.485758 2.959245 16 C 3.615974 2.337383 3.602201 2.807873 3.191803 17 C 4.736120 1.344526 3.988251 4.126582 4.399442 18 C 5.665263 2.402226 3.558970 5.044624 5.344228 19 C 5.851775 3.582239 2.340038 4.856562 5.126796 20 C 5.129402 4.058450 1.353672 3.791202 4.066572 21 C 2.869587 4.873282 3.241061 2.400845 3.215033 22 C 1.743850 5.045364 4.666231 2.908895 3.875540 23 C 1.715025 6.072772 7.061490 4.514376 5.441326 24 C 2.543269 6.207236 6.654164 4.946134 5.920567 25 C 3.989323 7.225018 7.701042 6.400706 7.377548 26 C 4.705940 8.072406 9.034701 7.372501 8.335850 27 C 6.079795 9.158567 10.074785 8.703110 9.672941 28 C 6.767740 9.482555 9.963697 9.170417 10.148183 29 C 6.299432 8.779864 8.778128 8.418307 9.386547 30 C 4.984034 7.641168 7.568786 7.034667 8.002363 31 C 8.197316 10.739468 11.218465 10.596502 11.574145 32 H 7.351677 6.869603 5.486296 4.583789 3.632784 33 H 7.406573 7.253347 2.735219 4.922924 4.572631 34 H 3.017407 2.587320 4.481256 2.440336 2.839996 35 H 6.312765 2.662560 4.490388 6.026131 6.370954 36 H 3.734141 5.618582 3.033589 3.327353 4.060826 37 H 2.444779 6.687157 8.098362 5.282373 6.154157 38 H 4.431791 8.057094 9.373331 7.234095 8.165287 39 H 6.775806 9.901246 11.087619 9.497611 10.454926 40 H 7.123171 9.272276 8.918530 9.030502 9.980843 41 H 4.918326 7.247799 6.647165 6.580861 7.521167 42 H 5.268523 6.497203 2.224300 3.351896 3.512411 43 H 4.667385 6.968204 3.798992 2.601752 2.690847 6 7 8 9 10 6 N 0.000000 7 N 2.247678 0.000000 8 N 2.184437 1.354990 0.000000 9 N 8.198585 6.630822 6.149552 0.000000 10 N 15.699899 14.237173 13.664572 7.611654 0.000000 11 C 1.353718 1.319067 2.091542 7.831606 15.432619 12 C 1.321194 2.197970 1.339664 7.201334 14.603092 13 C 3.608973 2.433180 1.453631 4.891405 12.322078 14 C 4.483247 2.890794 2.442620 3.774959 11.368258 15 C 4.965827 3.797640 3.315676 3.605538 10.973792 16 C 5.588871 4.292647 4.233077 4.026762 11.132043 17 C 6.172656 5.241168 5.158926 4.839608 11.393611 18 C 6.438506 5.905399 5.525809 5.125482 11.274912 19 C 5.693301 5.403826 4.756946 5.072149 11.464461 20 C 4.804795 4.318593 3.555082 4.523969 11.465813 21 C 5.793901 4.354142 3.769389 2.409200 9.945384 22 C 7.091129 5.402452 5.044827 1.299082 8.870281 23 C 9.187172 7.247096 7.169027 2.303139 7.766430 24 C 9.310542 7.570275 7.251649 1.377639 6.860407 25 C 10.641777 8.983446 8.578918 2.458571 5.385959 26 C 11.817815 10.044602 9.751488 3.743068 4.826435 27 C 13.052852 11.344639 10.983224 4.878419 3.505856 28 C 13.233779 11.694336 11.182459 5.072160 2.591231 29 C 12.203534 10.805829 10.184391 4.219820 3.506372 30 C 10.876334 9.433916 8.845804 2.835664 4.827567 31 C 14.592910 13.098933 12.550354 6.472181 1.157515 32 H 2.150436 2.099988 3.132907 8.590062 16.197476 33 H 2.149059 3.226984 2.129008 7.346075 14.521166 34 H 5.901750 4.281618 4.497461 4.105569 11.208631 35 H 7.471780 6.987164 6.608984 5.581422 11.052008 36 H 6.048019 4.897481 4.045277 2.565867 9.703343 37 H 10.040201 8.016969 8.055424 3.346181 7.734639 38 H 11.857498 9.960147 9.808901 4.102900 5.626961 39 H 13.960721 12.182186 11.889942 5.843239 3.488189 40 H 12.522947 11.279215 10.552487 4.848434 3.489133 41 H 10.101616 8.806812 8.111524 2.457105 5.644304 42 H 3.934356 3.309063 2.068612 4.953848 12.122220 43 H 4.151371 2.777761 2.083186 5.076702 12.376014 11 12 13 14 15 11 C 0.000000 12 C 2.092740 0.000000 13 C 3.481886 2.538762 0.000000 14 C 4.071174 3.611926 1.516220 0.000000 15 C 4.722331 4.144659 2.695369 1.567226 0.000000 16 C 5.118984 5.057989 3.898439 2.589746 1.478786 17 C 5.840120 5.741943 4.984883 3.820047 2.449936 18 C 6.404572 5.875530 5.301428 4.368010 2.816746 19 C 5.879618 4.964338 4.502350 3.883182 2.436631 20 C 4.945303 3.922766 3.175604 2.672040 1.469074 21 C 5.501264 4.800822 2.594316 1.467654 1.580125 22 C 6.623419 6.177366 3.870914 2.617296 2.687513 23 C 8.502656 8.397805 6.064551 4.789603 4.902271 24 C 8.809054 8.383099 6.024008 4.833417 4.741697 25 C 10.211599 9.655526 7.300368 6.185147 5.974047 26 C 11.292533 10.882504 8.497940 7.339297 7.183459 27 C 12.585286 12.072819 9.695684 8.585127 8.357096 28 C 12.903572 12.176027 9.857894 8.844145 8.509343 29 C 11.978313 11.100833 8.854057 7.920738 7.523666 30 C 10.614323 9.797808 7.527660 6.552805 6.198250 31 C 14.300127 13.511377 11.214250 10.236580 9.864863 32 H 1.080582 3.137036 4.464522 4.892497 5.502643 33 H 3.150819 1.079885 2.880105 4.054312 4.431025 34 H 5.195690 5.482867 4.174751 2.766821 2.218748 35 H 7.461506 6.923074 6.344798 5.376503 3.812859 36 H 5.974554 4.904011 2.751103 2.175348 2.208868 37 H 9.267718 9.315266 7.002238 5.728833 5.881752 38 H 11.217692 11.003526 8.616965 7.404213 7.352496 39 H 13.432962 13.013958 10.619543 9.482179 9.289732 40 H 12.408831 11.374510 9.222916 8.393198 7.924923 41 H 9.943156 8.982130 6.797120 5.919011 5.502333 42 H 4.148589 2.668286 1.085165 2.174649 2.906571 43 H 3.892770 3.181036 1.092731 2.117174 3.557191 16 17 18 19 20 16 C 0.000000 17 C 1.344173 0.000000 18 C 2.411945 1.446505 0.000000 19 C 2.771254 2.377490 1.348595 0.000000 20 C 2.436949 2.724266 2.345892 1.333069 0.000000 21 C 2.639177 3.742214 4.081602 3.659954 2.647725 22 C 3.119077 4.178580 4.709237 4.631722 3.880422 23 C 4.785157 5.668914 6.416698 6.694765 6.157932 24 C 4.863641 5.630261 6.078757 6.235331 5.775675 25 C 6.109607 6.702611 6.965359 7.140684 6.830072 26 C 7.158734 7.724411 8.097157 8.396579 8.120840 27 C 8.363798 8.828245 9.068409 9.362551 9.177290 28 C 8.661029 9.040145 9.058302 9.245427 9.132788 29 C 7.824164 8.191408 8.068033 8.126928 8.012800 30 C 6.522283 6.990417 6.963579 6.998930 6.783465 31 C 10.020691 10.328196 10.263019 10.452016 10.408526 32 H 5.667101 6.319787 7.009692 6.636042 5.801984 33 H 5.513039 6.103645 5.987901 4.900093 3.913655 34 H 1.081341 2.107937 3.395056 3.852416 3.427138 35 H 3.307286 2.182442 1.088619 2.160092 3.324136 36 H 3.478061 4.396274 4.401329 3.723643 2.718881 37 H 5.620483 6.453943 7.288947 7.668326 7.171093 38 H 7.194668 7.821391 8.375733 8.755554 8.429312 39 H 9.211655 9.668656 9.979574 10.340670 10.164513 40 H 8.327537 8.616391 8.316239 8.280515 8.233022 41 H 5.995146 6.452180 6.282280 6.168630 5.937250 42 H 4.304056 5.235802 5.257101 4.249774 2.949839 43 H 4.680981 5.871080 6.284379 5.534276 4.205235 21 22 23 24 25 21 C 0.000000 22 C 1.477272 0.000000 23 C 3.890039 2.424738 0.000000 24 C 3.615416 2.219657 1.365221 0.000000 25 C 4.864164 3.588308 2.539100 1.474587 0.000000 26 C 6.102771 4.727253 3.023831 2.507616 1.399415 27 C 7.283056 5.975550 4.406206 3.776883 2.419859 28 C 7.447166 6.306975 5.211565 4.269193 2.794728 29 C 6.478219 5.512500 4.953647 3.762223 2.420031 30 C 5.119746 4.128446 3.772870 2.484395 1.398609 31 C 8.822786 7.722935 6.621670 5.702898 4.228443 32 H 6.332602 7.342981 9.050550 9.479223 10.912317 33 H 5.011117 6.458753 8.787167 8.609552 9.786312 34 H 2.953520 3.075320 4.323971 4.700596 6.036026 35 H 4.926146 5.369268 6.841709 6.420540 7.127734 36 H 1.084755 2.125316 4.475124 3.907253 4.938845 37 H 4.931741 3.482998 1.079528 2.208745 2.944534 38 H 6.307023 4.852787 2.724318 2.737116 2.160514 39 H 8.228545 6.869619 5.064592 4.650267 3.402033 40 H 6.931727 6.144071 5.894688 4.629233 3.402373 41 H 4.457406 3.725788 4.038934 2.673718 2.143448 42 H 2.760088 4.148682 6.475730 6.206920 7.350902 43 H 3.057468 4.072801 6.035324 6.085862 7.358842 26 27 28 29 30 26 C 0.000000 27 C 1.383312 0.000000 28 C 2.406303 1.398486 0.000000 29 C 2.783406 2.420982 1.397439 0.000000 30 C 2.408973 2.783271 2.406180 1.384282 0.000000 31 C 3.716956 2.452489 1.433716 2.452616 3.717724 32 H 11.926734 13.248421 13.644695 12.777326 11.402777 33 H 11.074118 12.194465 12.175341 11.023858 9.776157 34 H 6.942808 8.219851 8.687558 7.990363 6.669752 35 H 8.195390 9.053794 8.976110 8.017529 7.039021 36 H 6.269546 7.328474 7.303645 6.204573 4.915563 37 H 2.911836 4.247441 5.289289 5.314818 4.315974 38 H 1.083664 2.128572 3.382022 3.866994 3.397459 39 H 2.144450 1.083719 2.155156 3.402785 3.866985 40 H 3.867252 3.402911 2.154063 1.083852 2.145739 41 H 3.386916 3.865741 3.390418 2.143840 1.082520 42 H 8.630927 9.739086 9.746657 8.640179 7.374433 43 H 8.484102 9.689619 9.913800 8.977606 7.664227 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462158 4.166229 0.000000 34 H 10.078027 5.610709 6.084023 0.000000 35 H 10.095224 8.033278 6.980847 4.187723 0.000000 36 H 8.617691 6.902270 4.883490 3.962540 5.180080 37 H 6.628610 9.736372 9.759819 5.033615 7.658733 38 H 4.579168 11.773263 11.295475 6.819117 8.525130 39 H 2.673486 14.053274 13.176610 8.988093 9.940218 40 H 2.673750 13.256371 11.197127 8.612944 8.209967 41 H 4.593713 10.783754 8.886135 6.289237 6.407242 42 H 11.049081 5.198553 2.576494 4.789092 6.246683 43 H 11.269007 4.796504 3.546471 4.769336 7.312628 36 37 38 39 40 36 H 0.000000 37 H 5.545683 0.000000 38 H 6.632882 2.243274 0.000000 39 H 8.332006 4.693931 2.450935 0.000000 40 H 6.513306 6.336627 4.950821 4.297755 0.000000 41 H 4.097039 4.789728 4.289804 4.949460 2.475530 42 H 2.495844 7.477492 8.881090 10.715822 8.886883 43 H 3.193565 6.906482 8.547550 10.573810 9.392170 41 42 43 41 H 0.000000 42 H 6.536356 0.000000 43 H 7.008682 1.774853 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200812 0.0637567 0.0616281 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3199880377 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000725 -0.000570 0.000377 Rot= 1.000000 0.000012 -0.000005 -0.000030 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2327 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3101 2919. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892548 A.U. after 6 cycles NFock= 6 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 0.000000525 0.000002191 -0.000002345 2 9 -0.000005069 -0.000001686 -0.000002012 3 9 -0.000007193 0.000000569 0.000003654 4 8 -0.000001015 -0.000002308 0.000009296 5 1 -0.000000876 0.000000847 -0.000006041 6 7 -0.000002882 -0.000002621 -0.000005367 7 7 0.000002719 0.000000621 0.000000937 8 7 -0.000005133 -0.000002164 -0.000007097 9 7 -0.000004114 -0.000002443 -0.000001988 10 7 0.000008347 -0.000018140 -0.000035761 11 6 0.000002021 0.000004448 0.000000806 12 6 0.000007034 -0.000006220 0.000012785 13 6 -0.000004154 -0.000003959 0.000005620 14 6 0.000006991 0.000005409 -0.000007593 15 6 -0.000003904 -0.000005150 0.000013608 16 6 -0.000001529 -0.000001232 -0.000001441 17 6 0.000010845 0.000009078 0.000001252 18 6 -0.000000076 0.000001362 -0.000001794 19 6 -0.000003565 -0.000012256 0.000002299 20 6 0.000014560 0.000016923 -0.000008212 21 6 -0.000004221 -0.000002700 -0.000001359 22 6 -0.000001511 -0.000000830 0.000001018 23 6 -0.000000002 0.000002265 0.000002533 24 6 -0.000000391 0.000001014 -0.000000951 25 6 -0.000000233 0.000001552 0.000000362 26 6 -0.000000867 0.000002743 -0.000000401 27 6 0.000001360 0.000002234 -0.000004079 28 6 -0.000002715 -0.000003675 0.000000408 29 6 -0.000001791 -0.000003303 0.000001189 30 6 -0.000000011 -0.000004443 -0.000001482 31 6 -0.000008498 0.000021103 0.000037664 32 1 0.000000613 0.000001072 -0.000001656 33 1 0.000000972 0.000000537 -0.000002575 34 1 -0.000000932 0.000000557 0.000000085 35 1 0.000003375 0.000003977 0.000001169 36 1 0.000002911 0.000000071 -0.000000902 37 1 -0.000001620 -0.000001715 -0.000001050 38 1 -0.000002174 -0.000001573 -0.000001718 39 1 -0.000002099 -0.000000336 0.000000329 40 1 0.000000211 0.000000103 0.000000851 41 1 0.000000501 0.000000236 -0.000000358 42 1 0.000000112 -0.000000678 0.000000050 43 1 0.000003477 -0.000001478 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037664 RMS 0.000006757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040718 RMS 0.000003486 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= -1.00D-08 DEPred=-6.97D-09 R= 1.44D+00 Trust test= 1.44D+00 RLast= 2.02D-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 --- 0.00067 0.00182 0.00388 0.01042 0.01055 Eigenvalues --- 0.01310 0.01459 0.01529 0.01739 0.01804 Eigenvalues --- 0.01855 0.01886 0.01957 0.02095 0.02099 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02226 0.02235 0.02239 0.02336 0.02399 Eigenvalues --- 0.02430 0.02479 0.02521 0.02538 0.02619 Eigenvalues --- 0.03016 0.03474 0.04493 0.04751 0.05229 Eigenvalues --- 0.05454 0.05598 0.05859 0.06568 0.07065 Eigenvalues --- 0.08683 0.08895 0.09262 0.10782 0.12480 Eigenvalues --- 0.13023 0.15236 0.15854 0.15978 0.16000 Eigenvalues --- 0.16001 0.16006 0.16009 0.16068 0.16168 Eigenvalues --- 0.16754 0.17859 0.18012 0.20368 0.21215 Eigenvalues --- 0.22037 0.22781 0.22911 0.23323 0.23618 Eigenvalues --- 0.23987 0.24130 0.24357 0.24740 0.24997 Eigenvalues --- 0.25053 0.25600 0.25823 0.25967 0.28323 Eigenvalues --- 0.29123 0.30187 0.30933 0.31763 0.32719 Eigenvalues --- 0.33290 0.33434 0.34429 0.35000 0.35170 Eigenvalues --- 0.35272 0.35321 0.35328 0.35421 0.35476 Eigenvalues --- 0.35485 0.35601 0.35730 0.35821 0.35949 Eigenvalues --- 0.35967 0.36273 0.36419 0.40397 0.42183 Eigenvalues --- 0.42753 0.44039 0.45624 0.46107 0.46502 Eigenvalues --- 0.46940 0.47932 0.48453 0.49538 0.49766 Eigenvalues --- 0.50015 0.51162 0.51713 0.52527 0.54618 Eigenvalues --- 0.55258 0.56291 0.58596 0.60299 0.63936 Eigenvalues --- 0.65218 0.70365 1.46818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.49018140D-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: 1.90110 -0.90110 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045382 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29540 -0.00000 0.00001 -0.00001 0.00000 3.29540 R2 3.24093 0.00000 -0.00001 0.00001 -0.00000 3.24093 R3 2.54079 0.00001 0.00001 0.00000 0.00001 2.54080 R4 2.55807 -0.00001 -0.00001 -0.00001 -0.00002 2.55805 R5 1.85479 0.00001 -0.00002 0.00001 -0.00001 1.85479 R6 2.60631 0.00000 0.00003 -0.00000 0.00002 2.60633 R7 2.55816 -0.00000 0.00002 -0.00001 0.00001 2.55816 R8 2.49669 0.00000 0.00002 -0.00000 0.00002 2.49671 R9 2.56056 -0.00000 -0.00001 -0.00000 -0.00001 2.56055 R10 2.49267 0.00000 -0.00001 0.00000 -0.00000 2.49267 R11 2.53160 -0.00000 -0.00002 0.00000 -0.00002 2.53158 R12 2.74697 0.00000 0.00000 0.00001 0.00001 2.74697 R13 2.45491 -0.00000 0.00000 -0.00000 0.00000 2.45491 R14 2.60336 -0.00000 -0.00001 0.00000 -0.00001 2.60336 R15 2.18739 -0.00004 -0.00000 -0.00002 -0.00002 2.18737 R16 2.04200 0.00000 0.00000 0.00000 0.00000 2.04201 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86524 -0.00000 -0.00002 -0.00000 -0.00002 2.86522 R19 2.05066 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06496 0.00000 0.00001 0.00000 0.00001 2.06497 R21 2.96163 0.00001 -0.00005 -0.00000 -0.00005 2.96158 R22 2.77346 0.00000 0.00001 0.00001 0.00001 2.77348 R23 2.79450 0.00000 0.00000 0.00001 0.00001 2.79451 R24 2.77615 0.00001 0.00001 0.00002 0.00003 2.77618 R25 2.98600 -0.00001 0.00002 -0.00002 0.00000 2.98601 R26 2.54012 -0.00000 -0.00001 0.00000 -0.00001 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73350 -0.00000 0.00001 -0.00000 0.00001 2.73350 R29 2.54847 -0.00001 -0.00000 -0.00001 -0.00002 2.54846 R30 2.05719 0.00000 -0.00000 0.00000 -0.00000 2.05719 R31 2.51913 -0.00000 -0.00000 -0.00001 -0.00001 2.51912 R32 2.79164 -0.00000 -0.00001 0.00001 -0.00001 2.79163 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 R35 2.04001 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64451 -0.00000 -0.00000 -0.00000 -0.00001 2.64451 R38 2.64299 -0.00000 -0.00001 -0.00000 -0.00001 2.64297 R39 2.61408 0.00000 0.00001 -0.00000 0.00001 2.61409 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00001 0.00000 -0.00001 2.64275 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64078 -0.00000 0.00000 -0.00000 -0.00000 2.64078 R44 2.70933 0.00000 -0.00000 0.00001 0.00000 2.70934 R45 2.61591 0.00000 0.00001 -0.00000 0.00001 2.61592 R46 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00001 0.00001 -0.00000 1.55358 A2 1.86985 -0.00000 0.00000 -0.00002 -0.00002 1.86983 A3 1.79677 -0.00000 -0.00002 -0.00000 -0.00002 1.79675 A4 1.79611 -0.00000 0.00000 -0.00001 -0.00000 1.79610 A5 1.90778 -0.00000 0.00001 -0.00000 0.00001 1.90779 A6 2.09488 0.00001 0.00001 0.00002 0.00002 2.09491 A7 2.28040 -0.00001 -0.00002 -0.00001 -0.00003 2.28037 A8 1.95493 0.00000 -0.00000 0.00001 0.00001 1.95493 A9 1.99797 0.00000 0.00000 0.00001 0.00001 1.99798 A10 2.15935 -0.00000 -0.00002 -0.00001 -0.00002 2.15932 A11 2.12587 0.00000 0.00001 -0.00000 0.00001 2.12589 A12 1.92612 0.00000 0.00000 0.00000 0.00001 1.92613 A13 2.21196 -0.00000 0.00000 -0.00002 -0.00002 2.21195 A14 2.14510 0.00000 -0.00001 0.00001 0.00001 2.14511 A15 1.93118 0.00001 -0.00001 0.00002 0.00001 1.93119 A16 1.88950 -0.00000 -0.00000 -0.00002 -0.00002 1.88948 A17 1.90184 -0.00000 -0.00000 0.00000 -0.00000 1.90183 A18 1.96129 -0.00000 -0.00001 -0.00001 -0.00002 1.96128 A19 1.87402 -0.00000 0.00003 0.00001 0.00003 1.87405 A20 1.90524 0.00000 -0.00000 -0.00000 -0.00000 1.90524 A21 1.97106 -0.00000 -0.00001 -0.00000 -0.00001 1.97105 A22 2.00550 -0.00000 0.00001 -0.00001 -0.00000 2.00550 A23 2.00630 -0.00000 -0.00001 0.00000 -0.00001 2.00628 A24 2.12718 0.00001 -0.00001 0.00002 0.00002 2.12720 A25 2.10801 0.00000 0.00001 -0.00000 0.00000 2.10801 A26 2.03224 -0.00000 0.00003 -0.00001 0.00002 2.03226 A27 2.15129 0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94637 -0.00000 -0.00001 -0.00000 -0.00001 1.94636 A29 2.08086 -0.00000 0.00001 -0.00000 0.00000 2.08086 A30 2.10291 0.00000 -0.00002 0.00002 -0.00001 2.10290 A31 2.10046 0.00000 0.00001 -0.00000 0.00001 2.10046 A32 2.08276 0.00000 -0.00000 0.00000 -0.00000 2.08276 A33 2.09988 -0.00000 -0.00001 0.00000 -0.00001 2.09988 A34 2.10771 -0.00000 -0.00001 -0.00000 -0.00001 2.10770 A35 2.07248 0.00000 0.00002 -0.00000 0.00002 2.07249 A36 2.08668 0.00000 -0.00001 0.00000 -0.00001 2.08667 A37 2.03346 -0.00000 -0.00001 -0.00002 -0.00003 2.03343 A38 2.06202 0.00000 0.00002 0.00002 0.00004 2.06206 A39 2.17257 -0.00000 -0.00001 -0.00000 -0.00001 2.17255 A40 2.12999 0.00001 0.00001 0.00003 0.00004 2.13003 A41 2.05390 0.00001 -0.00000 0.00002 0.00002 2.05392 A42 2.11426 0.00000 0.00001 0.00001 0.00002 2.11429 A43 2.10728 -0.00001 -0.00001 -0.00003 -0.00004 2.10724 A44 2.18921 -0.00000 0.00001 0.00000 0.00001 2.18922 A45 2.02655 0.00000 0.00000 -0.00001 -0.00001 2.02654 A46 2.14699 -0.00000 0.00001 -0.00001 0.00000 2.14699 A47 1.93017 0.00000 -0.00002 0.00001 -0.00002 1.93015 A48 1.94045 0.00000 0.00001 0.00000 0.00001 1.94046 A49 1.98895 0.00000 0.00001 -0.00001 -0.00000 1.98895 A50 2.19498 -0.00000 0.00001 0.00000 0.00001 2.19499 A51 2.09897 0.00000 -0.00001 0.00000 -0.00001 2.09897 A52 1.93387 -0.00000 0.00002 -0.00001 0.00001 1.93388 A53 2.10028 -0.00000 -0.00002 0.00000 -0.00002 2.10026 A54 2.24902 0.00000 0.00001 0.00000 0.00001 2.24903 A55 1.99339 -0.00000 -0.00001 0.00000 -0.00001 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.21213 0.00000 0.00001 -0.00000 0.00001 2.21214 A58 2.12028 0.00000 0.00001 -0.00000 0.00000 2.12028 A59 2.08862 0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00001 2.07428 A61 2.10876 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00001 0.00000 -0.00000 2.07292 A64 2.09035 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09399 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09388 -0.00000 -0.00000 -0.00001 -0.00001 2.09387 A68 2.09393 0.00000 0.00000 0.00001 0.00001 2.09393 A69 2.09538 -0.00000 -0.00000 0.00000 -0.00000 2.09538 A70 2.09027 0.00000 -0.00000 0.00001 0.00000 2.09028 A71 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 0.00000 2.09936 A73 2.10881 -0.00000 0.00001 -0.00000 0.00000 2.10882 A74 2.07633 0.00000 -0.00000 0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 -0.00001 0.00000 -0.00000 2.09804 A76 3.14157 -0.00001 0.00001 -0.00004 -0.00003 3.14154 A77 3.14187 -0.00000 0.00001 -0.00003 -0.00002 3.14185 D1 0.00937 -0.00000 0.00001 -0.00003 -0.00002 0.00935 D2 3.12553 -0.00000 0.00003 -0.00004 -0.00000 3.12553 D3 -0.00804 0.00000 -0.00000 0.00003 0.00002 -0.00802 D4 3.13957 0.00000 0.00008 0.00001 0.00009 3.13966 D5 -0.81277 -0.00000 -0.00010 -0.00009 -0.00019 -0.81296 D6 1.73481 0.00000 -0.00011 -0.00006 -0.00018 1.73464 D7 2.95591 -0.00000 -0.00009 -0.00008 -0.00017 2.95574 D8 -0.00824 0.00000 0.00002 -0.00000 0.00002 -0.00823 D9 3.13394 0.00000 0.00000 0.00000 0.00001 3.13395 D10 0.00779 -0.00000 -0.00003 -0.00000 -0.00003 0.00776 D11 -3.13157 0.00000 0.00002 0.00000 0.00002 -3.13155 D12 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00003 D13 3.12650 -0.00000 0.00008 0.00002 0.00010 3.12660 D14 0.00522 0.00000 0.00000 0.00000 0.00000 0.00522 D15 -3.13696 0.00000 0.00002 -0.00000 0.00001 -3.13694 D16 -0.00519 0.00000 0.00004 0.00000 0.00004 -0.00515 D17 3.13428 0.00000 -0.00001 -0.00000 -0.00002 3.13426 D18 -3.12956 0.00000 -0.00008 -0.00003 -0.00010 -3.12967 D19 0.00991 -0.00000 -0.00013 -0.00003 -0.00016 0.00975 D20 -0.87175 -0.00000 0.00009 0.00007 0.00016 -0.87159 D21 -3.02813 -0.00000 0.00011 0.00008 0.00019 -3.02794 D22 1.18486 0.00000 0.00011 0.00009 0.00020 1.18507 D23 2.25107 0.00000 0.00021 0.00010 0.00031 2.25139 D24 0.09469 0.00000 0.00023 0.00011 0.00034 0.09503 D25 -1.97550 0.00000 0.00024 0.00012 0.00036 -1.97514 D26 -0.00793 0.00000 -0.00002 0.00003 0.00001 -0.00792 D27 -3.12564 0.00000 -0.00004 0.00003 -0.00001 -3.12565 D28 0.00152 -0.00000 0.00002 -0.00001 0.00001 0.00153 D29 -3.14046 -0.00000 -0.00002 -0.00001 -0.00003 -3.14049 D30 1.14925 0.00000 0.00003 0.00001 0.00004 1.14929 D31 -1.35159 -0.00000 0.00004 -0.00000 0.00003 -1.35156 D32 -2.66012 -0.00000 0.00001 -0.00000 0.00001 -2.66012 D33 -3.01953 0.00000 0.00001 -0.00001 0.00001 -3.01952 D34 0.76281 -0.00000 0.00002 -0.00002 0.00000 0.76281 D35 -0.54572 -0.00000 -0.00001 -0.00001 -0.00002 -0.54574 D36 -0.92430 0.00000 0.00002 -0.00001 0.00001 -0.92429 D37 2.85804 -0.00000 0.00003 -0.00002 0.00001 2.85805 D38 1.54951 -0.00000 0.00000 -0.00002 -0.00001 1.54949 D39 -0.03861 -0.00000 -0.00000 0.00000 -0.00000 -0.03861 D40 -2.56393 -0.00000 -0.00004 0.00003 -0.00001 -2.56394 D41 2.45071 -0.00000 -0.00001 0.00002 0.00000 2.45071 D42 -0.07461 0.00000 -0.00005 0.00004 -0.00001 -0.07462 D43 0.10024 0.00000 -0.00003 0.00001 -0.00002 0.10022 D44 2.67309 0.00000 0.00002 0.00000 0.00002 2.67312 D45 -2.36107 0.00000 -0.00000 0.00001 0.00001 -2.36106 D46 0.21178 0.00000 0.00004 0.00001 0.00005 0.21184 D47 -2.85494 -0.00000 -0.00007 -0.00000 -0.00007 -2.85501 D48 0.30104 -0.00000 -0.00009 0.00001 -0.00008 0.30096 D49 -0.25965 -0.00000 -0.00004 -0.00003 -0.00006 -0.25971 D50 2.89633 0.00000 -0.00006 -0.00001 -0.00007 2.89626 D51 2.31864 -0.00000 -0.00009 -0.00001 -0.00010 2.31854 D52 -0.80857 0.00000 -0.00011 0.00001 -0.00011 -0.80868 D53 0.03496 -0.00000 0.00008 0.00001 0.00009 0.03505 D54 3.04470 -0.00000 0.00007 0.00000 0.00007 3.04476 D55 -2.51668 -0.00000 0.00003 0.00004 0.00007 -2.51661 D56 0.49306 -0.00000 0.00002 0.00003 0.00005 0.49311 D57 1.19629 0.00000 0.00007 0.00003 0.00010 1.19639 D58 -2.07716 0.00000 0.00006 0.00002 0.00008 -2.07708 D59 -0.21353 -0.00000 0.00004 -0.00001 0.00003 -0.21350 D60 -2.56585 -0.00000 0.00005 -0.00002 0.00003 -2.56582 D61 2.31366 -0.00000 -0.00001 0.00000 -0.00001 2.31365 D62 -0.03866 -0.00000 -0.00001 -0.00000 -0.00001 -0.03867 D63 3.13342 0.00000 0.00001 0.00000 0.00001 3.13343 D64 -0.20372 -0.00000 0.00000 0.00000 0.00001 -0.20372 D65 -0.02270 -0.00000 0.00003 -0.00001 0.00002 -0.02268 D66 2.92335 -0.00000 0.00002 -0.00001 0.00001 2.92336 D67 -2.84767 -0.00000 0.00004 0.00001 0.00005 -2.84762 D68 0.47152 0.00000 0.00007 0.00002 0.00009 0.47161 D69 0.48552 0.00000 0.00005 0.00000 0.00006 0.48558 D70 -2.47847 0.00000 0.00008 0.00002 0.00010 -2.47837 D71 -0.25818 0.00000 -0.00007 0.00001 -0.00006 -0.25824 D72 2.69330 0.00000 -0.00010 -0.00001 -0.00011 2.69319 D73 2.76432 0.00000 0.00002 -0.00003 -0.00001 2.76431 D74 -0.24083 0.00000 0.00004 -0.00002 0.00001 -0.24082 D75 -0.09381 0.00000 -0.00002 0.00009 0.00006 -0.09375 D76 3.02088 0.00000 -0.00000 0.00009 0.00008 3.02096 D77 1.24468 0.00000 -0.00005 0.00009 0.00004 1.24472 D78 -1.92382 0.00000 -0.00003 0.00009 0.00006 -1.92376 D79 -2.69016 0.00000 -0.00007 0.00009 0.00003 -2.69013 D80 0.42454 0.00000 -0.00005 0.00009 0.00004 0.42458 D81 0.00556 -0.00000 -0.00001 -0.00001 -0.00002 0.00553 D82 -3.13562 -0.00000 0.00003 -0.00001 0.00002 -3.13560 D83 3.14048 -0.00000 -0.00010 0.00000 -0.00010 3.14038 D84 -0.00070 -0.00000 -0.00006 0.00001 -0.00005 -0.00075 D85 -3.13766 -0.00000 -0.00082 0.00003 -0.00079 -3.13846 D86 0.00393 -0.00000 -0.00083 0.00003 -0.00079 0.00314 D87 0.00349 -0.00000 -0.00087 0.00003 -0.00084 0.00266 D88 -3.13810 -0.00000 -0.00087 0.00003 -0.00084 -3.13894 D89 -3.14129 -0.00000 -0.00005 0.00000 -0.00005 -3.14133 D90 0.00073 -0.00000 -0.00010 0.00000 -0.00010 0.00063 D91 0.00030 -0.00000 -0.00005 -0.00000 -0.00005 0.00026 D92 -3.14087 -0.00000 -0.00010 0.00000 -0.00010 -3.14096 D93 3.14158 0.00000 0.00004 -0.00000 0.00004 -3.14157 D94 -0.00002 0.00000 0.00004 -0.00000 0.00004 0.00001 D95 -0.00001 0.00000 0.00003 0.00000 0.00004 0.00002 D96 3.14157 0.00000 0.00003 0.00000 0.00003 -3.14158 D97 -0.00034 0.00000 0.00002 -0.00000 0.00002 -0.00032 D98 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D99 3.14084 0.00000 0.00008 -0.00000 0.00007 3.14091 D100 -0.00050 0.00000 0.00005 -0.00000 0.00005 -0.00045 D101 0.00009 0.00000 0.00001 0.00000 0.00001 0.00010 D102 -3.14124 0.00000 -0.00001 0.00000 -0.00000 -3.14124 D103 3.14142 0.00000 0.00003 0.00000 0.00003 3.14145 D104 0.00010 0.00000 0.00002 0.00000 0.00002 0.00012 D105 0.00020 -0.00000 -0.00002 -0.00000 -0.00002 0.00018 D106 -3.14159 -0.00000 -0.00001 -0.00000 -0.00001 3.14158 D107 3.14152 -0.00000 -0.00001 -0.00000 -0.00001 3.14151 D108 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14155 -0.00000 -0.00001 0.00000 -0.00001 3.14154 D112 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00005 Item Value Threshold Converged? Maximum Force 0.000041 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002505 0.000006 NO RMS Displacement 0.000454 0.000004 NO Predicted change in Energy=-5.359868D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727963 5.278150 7.316477 2 9 0 -1.125541 7.880530 3.770760 3 9 0 3.832555 9.718006 3.954774 4 8 0 3.138620 5.678172 4.877455 5 1 0 3.377223 5.429764 3.958365 6 7 0 5.322818 7.403055 0.970665 7 7 0 4.498610 5.999811 2.521048 8 7 0 4.998474 7.112367 3.111245 9 7 0 2.015916 7.547859 8.471455 10 7 0 -0.443988 9.372354 15.439765 11 6 0 4.713430 6.224438 1.239125 12 6 0 5.480055 7.934872 2.169841 13 6 0 4.933313 7.261327 4.555760 14 6 0 3.529185 6.988464 5.058612 15 6 0 2.380116 8.044997 4.919001 16 6 0 1.043554 7.521166 4.563992 17 6 0 0.089535 8.349307 4.104842 18 6 0 0.282298 9.780020 4.195879 19 6 0 1.557894 10.217490 4.183262 20 6 0 2.589118 9.396545 4.382468 21 6 0 3.037326 7.616451 6.290577 22 6 0 2.287956 6.929010 7.362115 23 6 0 1.085883 5.483551 8.893452 24 6 0 1.331334 6.744170 9.356505 25 6 0 0.942160 7.293442 10.668468 26 6 0 0.249090 6.521353 11.607557 27 6 0 -0.109564 7.050628 12.834260 28 6 0 0.223050 8.373229 13.143846 29 6 0 0.915252 9.154731 12.214896 30 6 0 1.268782 8.614744 10.990281 31 6 0 -0.146122 8.926114 14.414113 32 1 0 4.420513 5.513880 0.479542 33 1 0 5.925207 8.891741 2.398741 34 1 0 0.836995 6.467256 4.690132 35 1 0 -0.579465 10.400005 4.436863 36 1 0 3.643855 8.421719 6.691033 37 1 0 0.574943 4.669159 9.384461 38 1 0 -0.016261 5.494548 11.384865 39 1 0 -0.646256 6.444439 13.554637 40 1 0 1.172878 10.179741 12.455138 41 1 0 1.804882 9.213719 10.265242 42 1 0 5.276768 8.258676 4.810555 43 1 0 5.594644 6.524995 5.018932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.242803 0.000000 3 F 5.953375 5.290831 0.000000 4 O 2.845838 4.925265 4.201565 0.000000 5 H 3.744323 5.129946 4.312350 0.981511 0.000000 6 N 7.596547 7.046264 4.060146 4.796765 4.074993 7 N 5.585107 6.060525 4.040319 2.739650 1.910064 8 N 5.634232 6.207141 2.976619 2.938618 2.485402 9 N 2.562903 5.663564 5.330114 4.203930 5.167926 10 N 9.352416 11.783706 12.260233 11.749232 12.726673 11 C 6.836862 6.576123 4.511730 4.001985 3.132287 12 C 6.901030 6.797043 3.013272 4.231570 3.727772 13 C 4.672132 6.140794 2.758283 2.414703 2.476473 14 C 3.356714 4.911295 2.959880 1.379212 1.913944 15 C 3.718688 3.692579 2.416252 2.485743 2.959136 16 C 3.616035 2.337378 3.602191 2.807880 3.191670 17 C 4.736144 1.344534 3.988240 4.126599 4.399328 18 C 5.665238 2.402249 3.558975 5.044629 5.344128 19 C 5.851755 3.582229 2.340037 4.856543 5.126681 20 C 5.129442 4.058470 1.353660 3.791209 4.066488 21 C 2.869591 4.873261 3.241126 2.400854 3.215019 22 C 1.743851 5.045314 4.666289 2.908910 3.875533 23 C 1.715024 6.072716 7.061540 4.514403 5.441343 24 C 2.543275 6.207101 6.654210 4.946163 5.920578 25 C 3.989328 7.224849 7.701077 6.400732 7.377555 26 C 4.705953 8.071702 9.034650 7.372558 8.335882 27 C 6.079812 9.157946 10.074744 8.703165 9.672972 28 C 6.767755 9.482415 9.963733 9.170447 10.148194 29 C 6.299436 8.780197 8.778243 8.418306 9.386532 30 C 4.984029 7.641554 7.568915 7.034656 8.002341 31 C 8.197334 10.739343 11.218500 10.596533 11.574156 32 H 7.351807 6.869634 5.486129 4.583872 3.632870 33 H 7.406688 7.253829 2.735534 4.923019 4.572738 34 H 3.017530 2.587303 4.481239 2.440332 2.839830 35 H 6.312670 2.662639 4.490373 6.026109 6.370843 36 H 3.734146 5.618543 3.033658 3.327368 4.060832 37 H 2.444767 6.687166 8.098419 5.282390 6.154170 38 H 4.431809 8.055930 9.373219 7.234181 8.165343 39 H 6.775824 9.900320 11.087531 9.497680 10.454969 40 H 7.123170 9.272946 8.918703 9.030478 9.980810 41 H 4.918317 7.248660 6.647388 6.580820 7.521122 42 H 5.268510 6.497210 2.224356 3.351888 3.512441 43 H 4.667393 6.968235 3.799040 2.601764 2.690964 6 7 8 9 10 6 N 0.000000 7 N 2.247688 0.000000 8 N 2.184441 1.354983 0.000000 9 N 8.198684 6.630804 6.149565 0.000000 10 N 15.699969 14.237155 13.664565 7.611652 0.000000 11 C 1.353722 1.319065 2.091532 7.831643 15.432645 12 C 1.321202 2.197963 1.339655 7.201415 14.603134 13 C 3.608976 2.433196 1.453636 4.891418 12.322068 14 C 4.483338 2.890753 2.442622 3.774970 11.368261 15 C 4.965978 3.797497 3.315657 3.605512 10.973783 16 C 5.589101 4.292499 4.233082 4.026719 11.132031 17 C 6.172982 5.241038 5.158967 4.839481 11.393496 18 C 6.438851 5.905279 5.525859 5.125283 11.274691 19 C 5.693546 5.403664 4.756953 5.072012 11.464320 20 C 4.804947 4.318431 3.555063 4.523938 11.465781 21 C 5.794003 4.354105 3.769398 2.409193 9.945369 22 C 7.091243 5.402438 5.044841 1.299083 8.870281 23 C 9.187310 7.247121 7.169054 2.303131 7.766434 24 C 9.310660 7.570283 7.251673 1.377637 6.860406 25 C 10.641878 8.983445 8.578933 2.458566 5.385959 26 C 11.817935 10.044654 9.751578 3.743064 4.826425 27 C 13.052963 11.344683 10.983300 4.878419 3.505839 28 C 13.233865 11.694330 11.182465 5.072163 2.591223 29 C 12.203595 10.805770 10.184322 4.219816 3.506376 30 C 10.876401 9.433853 8.845730 2.835655 4.827573 31 C 14.592988 13.098923 12.550354 6.472185 1.157504 32 H 2.150428 2.099994 3.132900 8.590101 16.197514 33 H 2.149060 3.226980 2.129006 7.346185 14.521224 34 H 5.901928 4.281454 4.497440 4.105601 11.208707 35 H 7.472160 6.987052 6.609026 5.581099 11.051618 36 H 6.048074 4.897450 4.045278 2.565876 9.703323 37 H 10.040342 8.016997 8.055441 3.346177 7.734660 38 H 11.857644 9.960251 9.809062 4.102900 5.626948 39 H 13.960843 12.182259 11.890061 5.843238 3.488166 40 H 12.522983 11.279116 10.552360 4.848427 3.489144 41 H 10.101660 8.806698 8.111374 2.457091 5.644313 42 H 3.934331 3.309055 2.068604 4.953847 12.122188 43 H 4.151306 2.777865 2.083193 5.076756 12.376037 11 12 13 14 15 11 C 0.000000 12 C 2.092733 0.000000 13 C 3.481890 2.538739 0.000000 14 C 4.071199 3.612005 1.516209 0.000000 15 C 4.722317 4.144832 2.695348 1.567199 0.000000 16 C 5.119007 5.058226 3.898436 2.589745 1.478792 17 C 5.840189 5.742272 4.984899 3.820048 2.449943 18 C 6.404646 5.875890 5.301440 4.367993 2.816744 19 C 5.879610 4.964631 4.502345 3.883147 2.436613 20 C 4.945257 3.922974 3.175601 2.672031 1.469092 21 C 5.501291 4.800915 2.594316 1.467662 1.580126 22 C 6.623470 6.177456 3.870914 2.617309 2.687513 23 C 8.502749 8.397896 6.064551 4.789623 4.902276 24 C 8.809118 8.383185 6.024024 4.833437 4.741681 25 C 10.211649 9.655599 7.300380 6.185159 5.974021 26 C 11.292603 10.882624 8.498079 7.339339 7.183283 27 C 12.585349 12.072926 9.695801 8.585165 8.356949 28 C 12.903612 12.176084 9.857896 8.844156 8.509333 29 C 11.978328 11.100838 8.853935 7.920717 7.523791 30 C 10.614340 9.797816 7.527522 6.552778 6.198396 31 C 14.300161 13.511426 11.214246 10.236589 9.864857 32 H 1.080583 3.137028 4.464536 4.892520 5.502597 33 H 3.150813 1.079886 2.880076 4.054417 4.431293 34 H 5.195686 5.483044 4.174736 2.766825 2.218754 35 H 7.461610 6.923442 6.344774 5.376447 3.812825 36 H 5.974557 4.904062 2.751109 2.175354 2.208858 37 H 9.267819 9.315350 7.002219 5.728847 5.881774 38 H 11.217788 11.003696 8.617219 7.404286 7.352198 39 H 13.433037 13.014094 10.619731 9.482231 9.289506 40 H 12.408823 11.374469 9.222700 8.393153 7.925145 41 H 9.943151 8.982086 6.796845 5.918950 5.502645 42 H 4.148565 2.668247 1.085167 2.174630 2.906547 43 H 3.892790 3.180912 1.092735 2.117191 3.557187 16 17 18 19 20 16 C 0.000000 17 C 1.344169 0.000000 18 C 2.411938 1.446508 0.000000 19 C 2.771221 2.377464 1.348586 0.000000 20 C 2.436959 2.724280 2.345908 1.333062 0.000000 21 C 2.639185 3.742190 4.081540 3.659904 2.647736 22 C 3.119082 4.178532 4.709137 4.631651 3.880428 23 C 4.785173 5.668867 6.416587 6.694689 6.157939 24 C 4.863612 5.630142 6.078563 6.235200 5.775652 25 C 6.109563 6.702463 6.965120 7.140524 6.830030 26 C 7.158394 7.723834 8.096480 8.396103 8.120614 27 C 8.363516 8.827737 9.067787 9.362114 9.177091 28 C 8.661011 9.040022 9.058073 9.245278 9.132754 29 C 7.824406 8.191673 8.068225 8.127090 8.012942 30 C 6.522563 6.990733 6.963829 6.999134 6.783634 31 C 10.020683 10.328084 10.262797 10.451872 10.408494 32 H 5.667079 6.319796 7.009703 6.635969 5.801890 33 H 5.513377 6.104104 5.988420 4.900566 3.914012 34 H 1.081343 2.107932 3.395053 3.852385 3.427146 35 H 3.307275 2.182466 1.088618 2.160076 3.324125 36 H 3.478054 4.396228 4.401232 3.723566 2.718865 37 H 5.620538 6.453951 7.288891 7.668288 7.171124 38 H 7.194073 7.820459 8.374720 8.754840 8.428947 39 H 9.211215 9.667913 9.978711 10.340061 10.164215 40 H 8.327960 8.616935 8.316747 8.280917 8.233294 41 H 5.995715 6.452918 6.283003 6.169200 5.937633 42 H 4.304046 5.235803 5.257095 4.249761 2.949825 43 H 4.680998 5.871107 6.284395 5.534276 4.205243 21 22 23 24 25 21 C 0.000000 22 C 1.477269 0.000000 23 C 3.890032 2.424732 0.000000 24 C 3.615411 2.219659 1.365220 0.000000 25 C 4.864153 3.588308 2.539103 1.474586 0.000000 26 C 6.102768 4.727255 3.023842 2.507615 1.399413 27 C 7.283052 5.975555 4.406221 3.776888 2.419862 28 C 7.447157 6.306982 5.211580 4.269201 2.794736 29 C 6.478199 5.512498 4.953652 3.762223 2.420033 30 C 5.119722 4.128438 3.772865 2.484388 1.398601 31 C 8.822777 7.722942 6.621690 5.702907 4.228455 32 H 6.332626 7.343038 9.050666 9.479300 10.912379 33 H 5.011249 6.458869 8.787269 8.609658 9.786404 34 H 2.953562 3.075386 4.324063 4.700648 6.036071 35 H 4.926013 5.369079 6.841497 6.420215 7.127340 36 H 1.084757 2.125322 4.475120 3.907258 4.938842 37 H 4.931732 3.482991 1.079530 2.208751 2.944552 38 H 6.307030 4.852795 2.724331 2.737117 2.160513 39 H 8.228545 6.869624 5.064608 4.650270 3.402035 40 H 6.931697 6.144065 5.894690 4.629231 3.402372 41 H 4.457369 3.725776 4.038925 2.673709 2.143442 42 H 2.760076 4.148670 6.475715 6.206919 7.350895 43 H 3.057488 4.072826 6.035349 6.085917 7.358898 26 27 28 29 30 26 C 0.000000 27 C 1.383316 0.000000 28 C 2.406305 1.398481 0.000000 29 C 2.783399 2.420972 1.397438 0.000000 30 C 2.408960 2.783263 2.406185 1.384288 0.000000 31 C 3.716964 2.452493 1.433719 2.452618 3.717732 32 H 11.926798 13.248481 13.644749 12.777370 11.402824 33 H 11.074265 12.194598 12.175415 11.023871 9.776174 34 H 6.942574 8.219678 8.687631 7.990665 6.670084 35 H 8.194468 9.052922 8.975711 8.017648 7.039209 36 H 6.269612 7.328525 7.303633 6.204486 4.915462 37 H 2.911865 4.247477 5.289323 5.314840 4.315984 38 H 1.083666 2.128576 3.382024 3.866989 3.397449 39 H 2.144453 1.083719 2.155150 3.402777 3.866978 40 H 3.867244 3.402901 2.154060 1.083851 2.145744 41 H 3.386906 3.865736 3.390424 2.143845 1.082523 42 H 8.631053 9.739188 9.746636 8.640024 7.374262 43 H 8.484394 9.689872 9.913839 8.977423 7.664016 31 32 33 34 35 31 C 0.000000 32 H 15.055556 0.000000 33 H 13.462221 4.166218 0.000000 34 H 10.078111 5.610668 6.084283 0.000000 35 H 10.094833 8.033330 6.981373 4.187722 0.000000 36 H 8.617674 6.902271 4.883570 3.962574 5.179897 37 H 6.628650 9.736506 9.759908 5.033741 7.658588 38 H 4.579176 11.773335 11.295680 6.818626 8.523816 39 H 2.673489 14.053334 13.176776 8.987770 9.939052 40 H 2.673747 13.256406 11.197085 8.613401 8.210478 41 H 4.593720 10.783796 8.886090 6.289810 6.407993 42 H 11.049051 5.198534 2.576449 4.789078 6.246631 43 H 11.269037 4.796561 3.546288 4.769346 7.312600 36 37 38 39 40 36 H 0.000000 37 H 5.545672 0.000000 38 H 6.633011 2.243302 0.000000 39 H 8.332092 4.693966 2.450938 0.000000 40 H 6.513162 6.336647 4.950815 4.297746 0.000000 41 H 4.096835 4.789734 4.289796 4.949455 2.475535 42 H 2.495833 7.477460 8.881335 10.715999 8.886622 43 H 3.193596 6.906473 8.548051 10.574194 9.391823 41 42 43 41 H 0.000000 42 H 6.536032 0.000000 43 H 7.008231 1.774856 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200800 0.0637561 0.0616286 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3170894950 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000689 -0.000533 0.000354 Rot= 1.000000 0.000011 -0.000004 -0.000028 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 5.33D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2222 2136. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2244 2124. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 6 cycles NFock= 6 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 0.000002554 0.000004342 -0.000002555 2 9 -0.000000339 0.000002508 -0.000001082 3 9 -0.000001690 0.000000131 0.000001380 4 8 -0.000001983 0.000002181 0.000011459 5 1 0.000000822 -0.000000858 -0.000007177 6 7 -0.000003443 -0.000005862 0.000006715 7 7 0.000001272 -0.000001855 -0.000000262 8 7 -0.000001496 -0.000001567 0.000001611 9 7 -0.000000744 -0.000001104 -0.000002618 10 7 0.000002546 -0.000006771 -0.000011732 11 6 0.000002447 0.000005805 -0.000008084 12 6 0.000005005 0.000000999 -0.000000134 13 6 0.000001198 -0.000001113 0.000003880 14 6 0.000002950 -0.000004560 -0.000005073 15 6 -0.000001970 0.000003232 0.000012143 16 6 0.000000575 -0.000004797 -0.000001202 17 6 0.000003387 0.000005223 0.000000775 18 6 0.000000026 0.000003668 -0.000002429 19 6 -0.000002105 -0.000010241 0.000003786 20 6 0.000007584 0.000009609 -0.000004705 21 6 -0.000003235 0.000000315 -0.000006738 22 6 -0.000003278 -0.000000003 0.000001540 23 6 -0.000003017 -0.000002155 0.000003716 24 6 -0.000000516 -0.000000424 -0.000002319 25 6 -0.000001489 -0.000001870 -0.000000181 26 6 -0.000003135 0.000000577 0.000004053 27 6 0.000000793 -0.000003112 -0.000006750 28 6 -0.000000365 0.000000580 -0.000000126 29 6 -0.000000451 -0.000004992 -0.000002624 30 6 0.000001144 0.000005143 0.000002177 31 6 -0.000003645 0.000007761 0.000012586 32 1 0.000000030 0.000000072 0.000000064 33 1 0.000001615 -0.000000782 -0.000001391 34 1 -0.000000451 0.000001947 0.000000851 35 1 0.000001557 0.000002343 0.000000022 36 1 0.000002597 -0.000002190 0.000000134 37 1 -0.000001727 -0.000000099 -0.000000381 38 1 -0.000001810 -0.000000525 -0.000001356 39 1 -0.000002113 -0.000000594 0.000000067 40 1 0.000000575 0.000000874 0.000000591 41 1 -0.000000164 -0.000000665 0.000000737 42 1 0.000000948 -0.000000920 0.000000033 43 1 -0.000000458 -0.000000252 0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012586 RMS 0.000003756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013552 RMS 0.000002065 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= -6.90D-09 DEPred=-5.36D-09 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.87D-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 --- 0.00062 0.00202 0.00341 0.01011 0.01055 Eigenvalues --- 0.01290 0.01460 0.01525 0.01726 0.01804 Eigenvalues --- 0.01855 0.01886 0.01963 0.02092 0.02097 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02324 0.02402 Eigenvalues --- 0.02437 0.02470 0.02525 0.02539 0.02613 Eigenvalues --- 0.03062 0.03524 0.04614 0.04770 0.05278 Eigenvalues --- 0.05494 0.05595 0.05838 0.06561 0.07140 Eigenvalues --- 0.08568 0.08894 0.09215 0.10387 0.12381 Eigenvalues --- 0.13136 0.15107 0.15855 0.15981 0.15985 Eigenvalues --- 0.16000 0.16001 0.16010 0.16016 0.16137 Eigenvalues --- 0.16786 0.17737 0.18049 0.20370 0.21244 Eigenvalues --- 0.22041 0.22754 0.22868 0.22978 0.23627 Eigenvalues --- 0.23957 0.24114 0.24369 0.24773 0.24998 Eigenvalues --- 0.25065 0.25612 0.25921 0.26118 0.28330 Eigenvalues --- 0.29311 0.30154 0.31174 0.31918 0.33244 Eigenvalues --- 0.33320 0.33484 0.34538 0.35006 0.35149 Eigenvalues --- 0.35275 0.35334 0.35338 0.35430 0.35475 Eigenvalues --- 0.35496 0.35602 0.35736 0.35823 0.35966 Eigenvalues --- 0.36018 0.36283 0.36433 0.40377 0.42207 Eigenvalues --- 0.42754 0.43762 0.45318 0.46031 0.46653 Eigenvalues --- 0.46944 0.47913 0.48343 0.49724 0.49883 Eigenvalues --- 0.49992 0.51504 0.51675 0.52663 0.54553 Eigenvalues --- 0.55625 0.56302 0.58540 0.60462 0.64439 Eigenvalues --- 0.65502 0.71953 1.37064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.02042356D-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: 1.48140 -0.48140 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021140 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 3.29540 -0.00000 0.00000 -0.00001 -0.00001 3.29539 R2 3.24093 0.00000 -0.00000 0.00000 0.00000 3.24093 R3 2.54080 0.00000 0.00001 0.00000 0.00001 2.54081 R4 2.55805 -0.00000 -0.00001 -0.00000 -0.00001 2.55803 R5 1.85479 0.00001 -0.00000 0.00001 0.00001 1.85479 R6 2.60633 -0.00000 0.00001 -0.00000 0.00001 2.60634 R7 2.55816 -0.00001 0.00000 -0.00001 -0.00001 2.55816 R8 2.49671 -0.00000 0.00001 -0.00000 0.00001 2.49672 R9 2.56055 0.00000 -0.00001 0.00000 -0.00000 2.56055 R10 2.49267 0.00000 -0.00000 0.00000 0.00000 2.49267 R11 2.53158 0.00000 -0.00001 0.00000 -0.00000 2.53158 R12 2.74697 0.00000 0.00000 0.00000 0.00001 2.74698 R13 2.45491 -0.00000 0.00000 -0.00000 -0.00000 2.45491 R14 2.60336 0.00000 -0.00000 -0.00000 -0.00000 2.60335 R15 2.18737 -0.00001 -0.00001 -0.00000 -0.00001 2.18735 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 2.86522 0.00000 -0.00001 0.00000 -0.00001 2.86521 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 0.00000 2.06497 R21 2.96158 0.00001 -0.00003 0.00003 0.00001 2.96158 R22 2.77348 -0.00000 0.00001 -0.00000 0.00000 2.77348 R23 2.79451 0.00000 0.00001 -0.00000 0.00000 2.79452 R24 2.77618 0.00000 0.00002 0.00000 0.00002 2.77620 R25 2.98601 -0.00001 0.00000 -0.00002 -0.00002 2.98598 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73350 -0.00000 0.00000 -0.00001 -0.00001 2.73350 R29 2.54846 -0.00000 -0.00001 0.00000 -0.00001 2.54845 R30 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51912 -0.00000 -0.00001 0.00000 -0.00001 2.51912 R32 2.79163 -0.00000 -0.00000 0.00000 -0.00000 2.79163 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 0.00000 -0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 -0.00000 2.64451 R38 2.64297 0.00000 -0.00001 0.00000 -0.00000 2.64297 R39 2.61409 -0.00000 0.00000 -0.00001 -0.00000 2.61409 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 -0.00000 2.64275 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64078 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 0.00001 -0.00000 0.00000 2.61593 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04567 -0.00000 0.00000 -0.00000 0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 -0.00000 1.55357 A2 1.86983 -0.00000 -0.00001 0.00001 -0.00000 1.86983 A3 1.79675 0.00000 -0.00001 0.00001 0.00000 1.79675 A4 1.79610 0.00000 -0.00000 0.00001 0.00000 1.79611 A5 1.90779 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09491 0.00000 0.00001 0.00000 0.00002 2.09492 A7 2.28037 -0.00000 -0.00001 0.00000 -0.00001 2.28036 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99798 -0.00000 0.00000 -0.00001 -0.00000 1.99797 A10 2.15932 0.00000 -0.00001 0.00001 -0.00000 2.15932 A11 2.12589 0.00000 0.00001 0.00000 0.00001 2.12589 A12 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21195 -0.00000 -0.00001 -0.00000 -0.00001 2.21193 A14 2.14511 0.00000 0.00000 0.00001 0.00001 2.14512 A15 1.93119 0.00000 0.00000 -0.00000 0.00000 1.93119 A16 1.88948 -0.00000 -0.00001 0.00000 -0.00001 1.88947 A17 1.90183 -0.00000 -0.00000 0.00000 0.00000 1.90184 A18 1.96128 -0.00000 -0.00001 0.00001 0.00000 1.96128 A19 1.87405 -0.00000 0.00002 -0.00001 0.00000 1.87405 A20 1.90524 0.00000 -0.00000 0.00000 -0.00000 1.90524 A21 1.97105 -0.00000 -0.00000 0.00000 -0.00000 1.97105 A22 2.00550 -0.00000 -0.00000 0.00001 0.00001 2.00550 A23 2.00628 -0.00000 -0.00000 -0.00001 -0.00001 2.00627 A24 2.12720 0.00000 0.00001 0.00001 0.00002 2.12721 A25 2.10801 0.00000 0.00000 0.00000 0.00000 2.10802 A26 2.03226 -0.00000 0.00001 -0.00002 -0.00001 2.03226 A27 2.15129 0.00000 -0.00000 -0.00001 -0.00001 2.15128 A28 1.94636 -0.00000 -0.00001 0.00001 0.00000 1.94636 A29 2.08086 -0.00000 0.00000 0.00000 0.00000 2.08086 A30 2.10290 0.00000 -0.00000 0.00002 0.00001 2.10292 A31 2.10046 -0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08276 0.00000 -0.00000 0.00000 0.00000 2.08276 A33 2.09988 0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 -0.00001 -0.00000 -0.00001 2.10769 A35 2.07249 -0.00000 0.00001 -0.00001 0.00000 2.07250 A36 2.08667 0.00000 -0.00000 0.00001 0.00000 2.08667 A37 2.03343 -0.00000 -0.00001 0.00000 -0.00001 2.03342 A38 2.06206 0.00000 0.00002 -0.00000 0.00002 2.06207 A39 2.17255 0.00000 -0.00001 -0.00000 -0.00001 2.17254 A40 2.13003 0.00001 0.00002 0.00001 0.00003 2.13006 A41 2.05392 0.00000 0.00001 -0.00000 0.00001 2.05393 A42 2.11429 0.00000 0.00001 0.00000 0.00001 2.11430 A43 2.10724 -0.00000 -0.00002 0.00000 -0.00002 2.10722 A44 2.18922 -0.00000 0.00001 -0.00001 -0.00000 2.18922 A45 2.02654 0.00000 -0.00000 -0.00001 -0.00001 2.02653 A46 2.14699 -0.00000 0.00000 -0.00001 -0.00001 2.14699 A47 1.93015 0.00000 -0.00001 0.00001 -0.00000 1.93015 A48 1.94046 0.00000 0.00001 0.00001 0.00001 1.94048 A49 1.98895 0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19499 -0.00000 0.00000 -0.00001 -0.00001 2.19498 A51 2.09897 0.00000 -0.00000 0.00001 0.00000 2.09897 A52 1.93388 -0.00000 0.00000 -0.00000 -0.00000 1.93388 A53 2.10026 0.00000 -0.00001 0.00000 -0.00001 2.10025 A54 2.24903 0.00000 0.00001 0.00000 0.00001 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 -0.00000 1.99339 A56 2.07766 0.00000 -0.00000 -0.00000 -0.00000 2.07765 A57 2.21214 -0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07428 0.00000 -0.00000 0.00000 -0.00000 2.07428 A61 2.10877 -0.00000 0.00000 -0.00000 0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09393 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 0.00000 2.09804 A76 3.14154 -0.00000 -0.00001 -0.00002 -0.00003 3.14151 A77 3.14185 0.00000 -0.00001 0.00001 0.00000 3.14185 D1 0.00935 -0.00000 -0.00001 0.00000 -0.00001 0.00934 D2 3.12553 -0.00000 -0.00000 -0.00001 -0.00001 3.12552 D3 -0.00802 0.00000 0.00001 0.00001 0.00002 -0.00800 D4 3.13966 0.00000 0.00004 -0.00000 0.00004 3.13970 D5 -0.81296 -0.00000 -0.00009 -0.00002 -0.00011 -0.81307 D6 1.73464 0.00000 -0.00008 0.00001 -0.00007 1.73457 D7 2.95574 -0.00000 -0.00008 -0.00001 -0.00009 2.95565 D8 -0.00823 -0.00000 0.00001 -0.00000 0.00000 -0.00822 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00776 -0.00000 -0.00001 -0.00000 -0.00002 0.00775 D11 -3.13155 0.00000 0.00001 0.00000 0.00001 -3.13153 D12 -0.00003 -0.00000 -0.00001 -0.00001 -0.00002 -0.00005 D13 3.12660 -0.00000 0.00005 -0.00003 0.00002 3.12662 D14 0.00522 0.00000 0.00000 0.00001 0.00001 0.00523 D15 -3.13694 0.00000 0.00001 0.00000 0.00001 -3.13693 D16 -0.00515 0.00000 0.00002 0.00001 0.00002 -0.00513 D17 3.13426 0.00000 -0.00001 0.00000 -0.00001 3.13426 D18 -3.12967 0.00000 -0.00005 0.00003 -0.00002 -3.12969 D19 0.00975 0.00000 -0.00008 0.00002 -0.00005 0.00970 D20 -0.87159 0.00000 0.00008 0.00004 0.00012 -0.87147 D21 -3.02794 -0.00000 0.00009 0.00003 0.00012 -3.02782 D22 1.18507 0.00000 0.00010 0.00003 0.00012 1.18519 D23 2.25139 0.00000 0.00015 0.00002 0.00017 2.25155 D24 0.09503 0.00000 0.00016 0.00001 0.00017 0.09520 D25 -1.97514 0.00000 0.00017 0.00000 0.00018 -1.97497 D26 -0.00792 -0.00000 0.00000 -0.00001 -0.00001 -0.00793 D27 -3.12565 0.00000 -0.00000 0.00000 0.00000 -3.12564 D28 0.00153 0.00000 0.00000 0.00002 0.00002 0.00155 D29 -3.14049 -0.00000 -0.00002 0.00001 -0.00001 -3.14050 D30 1.14929 0.00000 0.00002 0.00001 0.00003 1.14932 D31 -1.35156 -0.00000 0.00001 -0.00001 0.00000 -1.35156 D32 -2.66012 0.00000 0.00000 0.00000 0.00001 -2.66011 D33 -3.01952 0.00000 0.00000 0.00002 0.00002 -3.01950 D34 0.76281 -0.00000 0.00000 -0.00001 -0.00001 0.76281 D35 -0.54574 0.00000 -0.00001 0.00001 -0.00000 -0.54574 D36 -0.92429 0.00000 0.00001 0.00002 0.00003 -0.92426 D37 2.85805 -0.00000 0.00000 -0.00001 -0.00000 2.85804 D38 1.54949 -0.00000 -0.00001 0.00001 -0.00000 1.54949 D39 -0.03861 -0.00000 -0.00000 -0.00003 -0.00003 -0.03864 D40 -2.56394 -0.00000 -0.00001 0.00001 0.00000 -2.56394 D41 2.45071 0.00000 0.00000 -0.00000 -0.00000 2.45070 D42 -0.07462 0.00000 -0.00000 0.00003 0.00003 -0.07459 D43 0.10022 0.00000 -0.00001 -0.00000 -0.00001 0.10020 D44 2.67312 -0.00000 0.00001 -0.00003 -0.00001 2.67310 D45 -2.36106 0.00000 0.00000 0.00000 0.00001 -2.36105 D46 0.21184 -0.00000 0.00003 -0.00002 0.00001 0.21184 D47 -2.85501 -0.00000 -0.00004 0.00007 0.00004 -2.85497 D48 0.30096 -0.00000 -0.00004 0.00009 0.00005 0.30100 D49 -0.25971 -0.00000 -0.00003 0.00003 0.00000 -0.25970 D50 2.89626 0.00000 -0.00003 0.00005 0.00001 2.89627 D51 2.31854 0.00000 -0.00005 0.00008 0.00004 2.31858 D52 -0.80868 0.00000 -0.00005 0.00010 0.00004 -0.80864 D53 0.03505 -0.00000 0.00004 -0.00007 -0.00003 0.03501 D54 3.04476 -0.00000 0.00003 -0.00008 -0.00005 3.04471 D55 -2.51661 -0.00000 0.00003 -0.00003 0.00000 -2.51661 D56 0.49311 -0.00000 0.00002 -0.00004 -0.00002 0.49309 D57 1.19639 0.00000 0.00005 -0.00007 -0.00003 1.19637 D58 -2.07708 -0.00000 0.00004 -0.00008 -0.00004 -2.07712 D59 -0.21350 0.00000 0.00001 -0.00002 -0.00001 -0.21350 D60 -2.56582 -0.00000 0.00001 -0.00003 -0.00002 -2.56584 D61 2.31365 0.00000 -0.00001 0.00003 0.00002 2.31367 D62 -0.03867 -0.00000 -0.00001 0.00002 0.00001 -0.03866 D63 3.13343 -0.00000 0.00001 -0.00000 0.00000 3.13344 D64 -0.20372 -0.00000 0.00000 -0.00001 -0.00000 -0.20372 D65 -0.02268 -0.00000 0.00001 -0.00001 -0.00000 -0.02268 D66 2.92336 -0.00000 0.00001 -0.00002 -0.00001 2.92335 D67 -2.84762 -0.00000 0.00002 -0.00003 -0.00001 -2.84763 D68 0.47161 0.00000 0.00004 -0.00002 0.00003 0.47164 D69 0.48558 -0.00000 0.00003 -0.00003 0.00000 0.48558 D70 -2.47837 0.00000 0.00005 -0.00001 0.00004 -2.47834 D71 -0.25824 0.00000 -0.00003 0.00002 -0.00001 -0.25825 D72 2.69319 0.00000 -0.00005 0.00001 -0.00004 2.69315 D73 2.76431 -0.00000 -0.00000 0.00000 -0.00000 2.76430 D74 -0.24082 -0.00000 0.00001 0.00001 0.00002 -0.24080 D75 -0.09375 0.00000 0.00003 0.00009 0.00012 -0.09363 D76 3.02096 0.00000 0.00004 0.00007 0.00011 3.02107 D77 1.24472 0.00000 0.00002 0.00010 0.00012 1.24483 D78 -1.92376 0.00000 0.00003 0.00009 0.00011 -1.92365 D79 -2.69013 0.00000 0.00001 0.00011 0.00012 -2.69001 D80 0.42458 0.00000 0.00002 0.00010 0.00012 0.42470 D81 0.00553 -0.00000 -0.00001 -0.00001 -0.00003 0.00551 D82 -3.13560 -0.00000 0.00001 -0.00000 0.00001 -3.13559 D83 3.14038 -0.00000 -0.00005 -0.00000 -0.00005 3.14033 D84 -0.00075 0.00000 -0.00003 0.00001 -0.00002 -0.00077 D85 -3.13846 -0.00000 -0.00038 -0.00000 -0.00038 -3.13884 D86 0.00314 -0.00000 -0.00038 -0.00001 -0.00039 0.00275 D87 0.00266 -0.00000 -0.00040 -0.00001 -0.00042 0.00224 D88 -3.13894 -0.00000 -0.00040 -0.00002 -0.00042 -3.13936 D89 -3.14133 -0.00000 -0.00002 -0.00000 -0.00003 -3.14136 D90 0.00063 -0.00000 -0.00005 -0.00000 -0.00005 0.00058 D91 0.00026 -0.00000 -0.00002 0.00000 -0.00002 0.00024 D92 -3.14096 -0.00000 -0.00005 -0.00000 -0.00005 -3.14101 D93 -3.14157 0.00000 0.00002 0.00000 0.00002 -3.14155 D94 0.00001 0.00000 0.00002 0.00000 0.00002 0.00003 D95 0.00002 0.00000 0.00002 -0.00000 0.00002 0.00004 D96 -3.14158 0.00000 0.00002 -0.00000 0.00002 -3.14156 D97 -0.00032 0.00000 0.00001 -0.00000 0.00001 -0.00031 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14091 0.00000 0.00003 0.00000 0.00004 3.14094 D100 -0.00045 0.00000 0.00002 -0.00000 0.00002 -0.00042 D101 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D102 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D103 3.14145 0.00000 0.00002 0.00000 0.00002 3.14147 D104 0.00012 0.00000 0.00001 0.00000 0.00001 0.00013 D105 0.00018 -0.00000 -0.00001 0.00000 -0.00001 0.00017 D106 3.14158 -0.00000 -0.00001 0.00000 -0.00001 3.14158 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 -0.00000 3.14136 D111 3.14154 -0.00000 -0.00001 0.00000 -0.00001 3.14154 D112 -0.00005 0.00000 -0.00001 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001150 0.000006 NO RMS Displacement 0.000211 0.000004 NO Predicted change in Energy=-2.082883D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728277 5.278075 7.316590 2 9 0 -1.125579 7.880356 3.770906 3 9 0 3.832465 9.718022 3.954735 4 8 0 3.138691 5.678170 4.877497 5 1 0 3.377188 5.429776 3.958372 6 7 0 5.322825 7.403088 0.970614 7 7 0 4.498458 5.999921 2.520975 8 7 0 4.998438 7.112416 3.111189 9 7 0 2.015939 7.547880 8.471452 10 7 0 -0.444156 9.372379 15.439693 11 6 0 4.713303 6.224539 1.239053 12 6 0 5.480130 7.934869 2.169800 13 6 0 4.933321 7.261372 4.555709 14 6 0 3.529220 6.988485 5.058609 15 6 0 2.380108 8.044981 4.919048 16 6 0 1.043552 7.521098 4.564089 17 6 0 0.089493 8.349194 4.104935 18 6 0 0.282205 9.779914 4.195925 19 6 0 1.557787 10.217412 4.183263 20 6 0 2.589057 9.396530 4.382471 21 6 0 3.037383 7.616465 6.290588 22 6 0 2.288071 6.929002 7.362152 23 6 0 1.086155 5.483482 8.893550 24 6 0 1.331432 6.744162 9.356531 25 6 0 0.942179 7.293458 10.668460 26 6 0 0.248781 6.521482 11.607399 27 6 0 -0.109916 7.050767 12.834083 28 6 0 0.222973 8.373267 13.143801 29 6 0 0.915487 9.154659 12.214994 30 6 0 1.269064 8.614663 10.990395 31 6 0 -0.146243 8.926166 14.414052 32 1 0 4.420307 5.514028 0.479456 33 1 0 5.925385 8.891691 2.398699 34 1 0 0.837024 6.467188 4.690273 35 1 0 -0.579557 10.399885 4.436944 36 1 0 3.643911 8.421751 6.691011 37 1 0 0.575340 4.669039 9.384605 38 1 0 -0.016815 5.494764 11.384591 39 1 0 -0.646864 6.444665 13.554344 40 1 0 1.173322 10.179594 12.455334 41 1 0 1.805405 9.213557 10.265467 42 1 0 5.276766 8.258730 4.810486 43 1 0 5.594687 6.525057 5.018860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.242922 0.000000 3 F 5.953386 5.290841 0.000000 4 O 2.845790 4.925258 4.201573 0.000000 5 H 3.744269 5.129853 4.312348 0.981514 0.000000 6 N 7.596570 7.046370 4.060182 4.796824 4.075067 7 N 5.585059 6.060376 4.040234 2.739650 1.910084 8 N 5.634196 6.207136 2.976617 2.938634 2.485448 9 N 2.562903 5.663462 5.330104 4.203915 5.167905 10 N 9.352411 11.783508 12.260229 11.749211 12.726646 11 C 6.836858 6.576059 4.511677 4.002024 3.132339 12 C 6.901043 6.797198 3.013375 4.231625 3.727847 13 C 4.672070 6.140792 2.758294 2.414699 2.476511 14 C 3.356691 4.911289 2.959877 1.379217 1.913950 15 C 3.718718 3.692583 2.416258 2.485754 2.959116 16 C 3.616112 2.337377 3.602197 2.807885 3.191611 17 C 4.736255 1.344538 3.988244 4.126600 4.399252 18 C 5.665353 2.402252 3.558981 5.044636 5.344066 19 C 5.851825 3.582223 2.340037 4.856535 5.126622 20 C 5.129490 4.058487 1.353653 3.791221 4.066467 21 C 2.869583 4.873262 3.241128 2.400849 3.215012 22 C 1.743848 5.045307 4.666291 2.908891 3.875509 23 C 1.715026 6.072747 7.061547 4.514365 5.441295 24 C 2.543276 6.207016 6.654202 4.946137 5.920544 25 C 3.989329 7.224702 7.701063 6.400709 7.377523 26 C 4.705954 8.071309 9.034596 7.372539 8.335848 27 C 6.079812 9.157564 10.074693 8.703145 9.672939 28 C 6.767758 9.482232 9.963721 9.170428 10.148168 29 C 6.299435 8.780229 8.778269 8.418282 9.386507 30 C 4.984029 7.641633 7.568946 7.034630 8.002314 31 C 8.197339 10.739152 11.218488 10.596516 11.574133 32 H 7.351809 6.869497 5.486045 4.583912 3.632913 33 H 7.406726 7.254091 2.735761 4.923090 4.572827 34 H 3.017592 2.587294 4.481251 2.440343 2.839777 35 H 6.312796 2.662662 4.490368 6.026114 6.370781 36 H 3.734127 5.618554 3.033658 3.327359 4.060834 37 H 2.444765 6.687250 8.098431 5.282342 6.154111 38 H 4.431809 8.055347 9.373133 7.234164 8.165305 39 H 6.775825 9.899800 11.087459 9.497664 10.454935 40 H 7.123170 9.273119 8.918760 9.030455 9.980789 41 H 4.918317 7.248960 6.647465 6.580793 7.521100 42 H 5.268457 6.497223 2.224376 3.351887 3.512474 43 H 4.667296 6.968228 3.799055 2.601753 2.691018 6 7 8 9 10 6 N 0.000000 7 N 2.247683 0.000000 8 N 2.184440 1.354983 0.000000 9 N 8.198721 6.630780 6.149581 0.000000 10 N 15.700014 14.237141 13.664600 7.611653 0.000000 11 C 1.353719 1.319066 2.091535 7.831640 15.432643 12 C 1.321205 2.197960 1.339652 7.201471 14.603207 13 C 3.608975 2.433209 1.453639 4.891446 12.322124 14 C 4.483371 2.890720 2.442623 3.774975 11.368271 15 C 4.966059 3.797424 3.315673 3.605454 10.973715 16 C 5.589201 4.292397 4.233092 4.026629 11.131904 17 C 6.173075 5.240896 5.158963 4.839397 11.393350 18 C 6.438927 5.905132 5.525853 5.125226 11.274574 19 C 5.693597 5.403515 4.756934 5.071969 11.464252 20 C 4.805005 4.318326 3.555060 4.523907 11.465737 21 C 5.794040 4.354071 3.769401 2.409194 9.945374 22 C 7.091280 5.402406 5.044841 1.299081 8.870278 23 C 9.187338 7.247084 7.169037 2.303129 7.766425 24 C 9.310693 7.570256 7.251679 1.377635 6.860401 25 C 10.641912 8.983422 8.578949 2.458564 5.385955 26 C 11.817967 10.044644 9.751617 3.743061 4.826412 27 C 13.052997 11.344672 10.983340 4.878415 3.505824 28 C 13.233905 11.694314 11.182492 5.072164 2.591217 29 C 12.203635 10.805741 10.184327 4.219815 3.506383 30 C 10.876438 9.433819 8.845726 2.835653 4.827578 31 C 14.593030 13.098910 12.550385 6.472187 1.157496 32 H 2.150424 2.100000 3.132906 8.590083 16.197487 33 H 2.149056 3.226981 2.129012 7.346286 14.521351 34 H 5.902050 4.281389 4.497466 4.105490 11.208550 35 H 7.472239 6.986906 6.609018 5.581020 11.051452 36 H 6.048088 4.897419 4.045273 2.565913 9.703372 37 H 10.040364 8.016952 8.055411 3.346178 7.734654 38 H 11.857672 9.960249 9.809116 4.102896 5.626933 39 H 13.960876 12.182257 11.890115 5.843236 3.488143 40 H 12.523025 11.279082 10.552353 4.848427 3.489159 41 H 10.101700 8.806653 8.111347 2.457091 5.644322 42 H 3.934319 3.309055 2.068602 4.953884 12.122261 43 H 4.151283 2.777934 2.083198 5.076809 12.376131 11 12 13 14 15 11 C 0.000000 12 C 2.092735 0.000000 13 C 3.481901 2.538732 0.000000 14 C 4.071200 3.612050 1.516205 0.000000 15 C 4.722306 4.144951 2.695358 1.567201 0.000000 16 C 5.118985 5.058364 3.898440 2.589744 1.478795 17 C 5.840125 5.742419 4.984900 3.820045 2.449948 18 C 6.404562 5.876035 5.301451 4.367998 2.816752 19 C 5.879515 4.964757 4.502346 3.883136 2.436605 20 C 4.945203 3.923094 3.175609 2.672032 1.469101 21 C 5.501288 4.800967 2.594317 1.467664 1.580114 22 C 6.623470 6.177501 3.870910 2.617308 2.687496 23 C 8.502746 8.397924 6.064524 4.789611 4.902271 24 C 8.809115 8.383232 6.024036 4.833436 4.741635 25 C 10.211644 9.655652 7.300409 6.185161 5.973957 26 C 11.292596 10.882690 8.498158 7.339348 7.183150 27 C 12.585342 12.072994 9.695880 8.585173 8.356822 28 C 12.903609 12.176148 9.857942 8.844164 8.509264 29 C 11.978325 11.100890 8.853935 7.920717 7.523784 30 C 10.614337 9.797861 7.527507 6.552774 6.198404 31 C 14.300160 13.511493 11.214297 10.236599 9.864788 32 H 1.080583 3.137030 4.464553 4.892514 5.502555 33 H 3.150813 1.079887 2.880073 4.054494 4.431485 34 H 5.195704 5.483184 4.174744 2.766829 2.218757 35 H 7.461528 6.923587 6.344778 5.376446 3.812823 36 H 5.974545 4.904090 2.751104 2.175349 2.208847 37 H 9.267812 9.315365 7.002174 5.728829 5.881784 38 H 11.217778 11.003767 8.617331 7.404297 7.352013 39 H 13.433028 13.014170 10.619836 9.482244 9.289344 40 H 12.408823 11.374515 9.222673 8.393151 7.925182 41 H 9.943151 8.982119 6.796780 5.918940 5.502731 42 H 4.148561 2.668233 1.085168 2.174628 2.906561 43 H 3.892826 3.180855 1.092737 2.117191 3.557197 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411937 1.446505 0.000000 19 C 2.771205 2.377449 1.348583 0.000000 20 C 2.436969 2.724291 2.345921 1.333060 0.000000 21 C 2.639178 3.742196 4.081560 3.659911 2.647743 22 C 3.119065 4.178534 4.709160 4.631661 3.880436 23 C 4.785178 5.668904 6.416645 6.694724 6.157962 24 C 4.863538 5.630079 6.078529 6.235175 5.775634 25 C 6.109455 6.702351 6.965037 7.140466 6.829991 26 C 7.158150 7.723527 8.096199 8.395903 8.120491 27 C 8.363284 8.827440 9.067513 9.361921 9.176972 28 C 8.660890 9.039883 9.057961 9.245206 9.132706 29 C 7.824402 8.191709 8.068300 8.127158 8.012974 30 C 6.522588 6.990810 6.963945 6.999229 6.783683 31 C 10.020560 10.327941 10.262679 10.451798 10.408445 32 H 5.667012 6.319669 7.009551 6.635814 5.801795 33 H 5.513595 6.104358 5.988692 4.900828 3.914243 34 H 1.081343 2.107930 3.395049 3.852369 3.427158 35 H 3.307274 2.182474 1.088618 2.160068 3.324125 36 H 3.478052 4.396242 4.401264 3.723588 2.718873 37 H 5.620574 6.454030 7.288990 7.668351 7.171163 38 H 7.193724 7.820004 8.374297 8.754536 8.428762 39 H 9.210913 9.667512 9.978330 10.339791 10.164052 40 H 8.328037 8.617089 8.316952 8.281087 8.233384 41 H 5.995878 6.453188 6.283331 6.169461 5.937780 42 H 4.304058 5.235818 5.257121 4.249782 2.949841 43 H 4.680999 5.871107 6.284408 5.534281 4.205254 21 22 23 24 25 21 C 0.000000 22 C 1.477268 0.000000 23 C 3.890028 2.424729 0.000000 24 C 3.615409 2.219656 1.365220 0.000000 25 C 4.864152 3.588304 2.539103 1.474585 0.000000 26 C 6.102767 4.727251 3.023841 2.507614 1.399412 27 C 7.283051 5.975550 4.406219 3.776885 2.419861 28 C 7.447159 6.306981 5.211581 4.269202 2.794738 29 C 6.478199 5.512496 4.953651 3.762222 2.420031 30 C 5.119720 4.128435 3.772865 2.484387 1.398600 31 C 8.822781 7.722943 6.621693 5.702911 4.228459 32 H 6.332612 7.343029 9.050662 9.479284 10.912357 33 H 5.011343 6.458952 8.787327 8.609745 9.786503 34 H 2.953545 3.075345 4.324034 4.700544 6.035933 35 H 4.926021 5.369093 6.841560 6.420166 7.127227 36 H 1.084758 2.125331 4.475122 3.907283 4.938876 37 H 4.931726 3.482987 1.079530 2.208755 2.944559 38 H 6.307028 4.852789 2.724327 2.737114 2.160512 39 H 8.228545 6.869620 5.064606 4.650268 3.402034 40 H 6.931699 6.144064 5.894690 4.629231 3.402371 41 H 4.457368 3.725774 4.038927 2.673711 2.143442 42 H 2.760080 4.148671 6.475695 6.206940 7.350935 43 H 3.057494 4.072824 6.035309 6.085946 7.358957 26 27 28 29 30 26 C 0.000000 27 C 1.383315 0.000000 28 C 2.406306 1.398481 0.000000 29 C 2.783395 2.420968 1.397438 0.000000 30 C 2.408958 2.783262 2.406187 1.384288 0.000000 31 C 3.716968 2.452498 1.433721 2.452619 3.717735 32 H 11.926764 13.248445 13.644724 12.777355 11.402812 33 H 11.074379 12.194716 12.175528 11.023968 9.776263 34 H 6.942305 8.219422 8.687481 7.990624 6.670071 35 H 8.194119 9.052575 8.975555 8.017718 7.039328 36 H 6.269673 7.328584 7.303675 6.204501 4.915467 37 H 2.911872 4.247482 5.289331 5.314846 4.315990 38 H 1.083667 2.128577 3.382026 3.866987 3.397447 39 H 2.144453 1.083720 2.155149 3.402774 3.866977 40 H 3.867241 3.402897 2.154058 1.083852 2.145745 41 H 3.386905 3.865735 3.390426 2.143847 1.082523 42 H 8.631146 9.739283 9.746696 8.640033 7.374255 43 H 8.484548 9.690024 9.913922 8.977419 7.663987 31 32 33 34 35 31 C 0.000000 32 H 15.055532 0.000000 33 H 13.462339 4.166216 0.000000 34 H 10.077959 5.610652 6.084484 0.000000 35 H 10.094667 8.033178 6.981645 4.187719 0.000000 36 H 8.617718 6.902250 4.883637 3.962560 5.179915 37 H 6.628661 9.736502 9.759952 5.033743 7.658704 38 H 4.579182 11.773292 11.295801 6.818250 8.523303 39 H 2.673493 14.053292 13.176905 8.987446 9.938576 40 H 2.673745 13.256398 11.197174 8.613433 8.210707 41 H 4.593722 10.783795 8.886162 6.289920 6.408362 42 H 11.049117 5.198532 2.576444 4.789090 6.246647 43 H 11.269127 4.796618 3.546204 4.769348 7.312607 36 37 38 39 40 36 H 0.000000 37 H 5.545668 0.000000 38 H 6.633088 2.243304 0.000000 39 H 8.332164 4.693970 2.450939 0.000000 40 H 6.513159 6.336654 4.950813 4.297743 0.000000 41 H 4.096803 4.789741 4.289796 4.949455 2.475536 42 H 2.495829 7.477423 8.881462 10.716122 8.886600 43 H 3.193597 6.906401 8.548274 10.574399 9.391765 41 42 43 41 H 0.000000 42 H 6.535966 0.000000 43 H 7.008107 1.774857 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200832 0.0637563 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3178134319 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000420 -0.000278 0.000185 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= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2839 1779. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3397 2654. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 0.000001743 0.000003345 -0.000000917 2 9 0.000001852 0.000003857 -0.000000677 3 9 0.000001405 0.000000204 0.000000071 4 8 -0.000001828 0.000003648 0.000006917 5 1 0.000001082 0.000000948 -0.000004380 6 7 -0.000001082 -0.000003495 0.000007421 7 7 -0.000000803 -0.000002990 0.000000507 8 7 0.000000506 -0.000002247 0.000001924 9 7 -0.000000457 -0.000000083 -0.000002714 10 7 -0.000001877 0.000001831 0.000004959 11 6 0.000002921 0.000005879 -0.000005691 12 6 0.000001593 0.000002420 -0.000005381 13 6 0.000003003 -0.000000672 0.000001877 14 6 0.000000140 -0.000008486 -0.000002056 15 6 -0.000000167 0.000004071 0.000008974 16 6 0.000000686 -0.000003453 -0.000001156 17 6 0.000000107 0.000001167 0.000000142 18 6 0.000001317 0.000005555 -0.000000637 19 6 -0.000000545 -0.000007336 0.000003294 20 6 0.000002400 0.000004438 -0.000003335 21 6 -0.000000909 0.000002499 -0.000006863 22 6 -0.000002425 0.000000411 0.000000737 23 6 -0.000004071 -0.000002815 0.000002672 24 6 -0.000000127 -0.000001634 -0.000001095 25 6 -0.000001261 -0.000002558 -0.000000464 26 6 -0.000003332 -0.000000705 0.000003665 27 6 -0.000000514 -0.000003803 -0.000004540 28 6 0.000000421 0.000002264 -0.000000387 29 6 0.000000049 -0.000003453 -0.000002685 30 6 0.000001061 0.000006229 0.000002489 31 6 0.000000441 -0.000002980 -0.000005032 32 1 -0.000000018 -0.000000208 0.000001042 33 1 0.000001863 -0.000001325 -0.000000031 34 1 -0.000000090 0.000001869 0.000000659 35 1 0.000000953 0.000001265 -0.000000662 36 1 0.000001708 -0.000002550 0.000000880 37 1 -0.000001738 0.000000743 -0.000000213 38 1 -0.000001570 0.000000337 -0.000000985 39 1 -0.000001805 -0.000000405 -0.000000390 40 1 0.000000506 0.000000393 0.000000325 41 1 -0.000000330 -0.000000957 0.000000920 42 1 0.000000760 -0.000001286 0.000000065 43 1 -0.000001571 0.000000069 0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008974 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005692 RMS 0.000001459 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= -2.88D-09 DEPred=-2.08D-09 R= 1.38D+00 Trust test= 1.38D+00 RLast= 9.70D-04 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 --- 0.00068 0.00198 0.00302 0.00930 0.01052 Eigenvalues --- 0.01296 0.01460 0.01526 0.01678 0.01804 Eigenvalues --- 0.01856 0.01888 0.01965 0.02089 0.02097 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02301 0.02404 Eigenvalues --- 0.02439 0.02455 0.02533 0.02542 0.02606 Eigenvalues --- 0.03015 0.03540 0.04712 0.04896 0.05292 Eigenvalues --- 0.05503 0.05600 0.05873 0.06628 0.07198 Eigenvalues --- 0.08567 0.08797 0.09317 0.10039 0.12358 Eigenvalues --- 0.13167 0.15414 0.15853 0.15909 0.15988 Eigenvalues --- 0.16000 0.16001 0.16009 0.16072 0.16143 Eigenvalues --- 0.16696 0.17708 0.18103 0.20385 0.21194 Eigenvalues --- 0.22035 0.22449 0.22832 0.22931 0.23658 Eigenvalues --- 0.23956 0.24123 0.24388 0.24735 0.25003 Eigenvalues --- 0.25068 0.25674 0.25986 0.26172 0.28149 Eigenvalues --- 0.29490 0.30187 0.31201 0.31923 0.33016 Eigenvalues --- 0.33276 0.33480 0.34596 0.35000 0.35076 Eigenvalues --- 0.35299 0.35334 0.35374 0.35425 0.35476 Eigenvalues --- 0.35512 0.35629 0.35770 0.35857 0.35952 Eigenvalues --- 0.35981 0.36257 0.36466 0.40424 0.42216 Eigenvalues --- 0.42752 0.43221 0.45098 0.46040 0.46746 Eigenvalues --- 0.46934 0.47806 0.48268 0.49708 0.49987 Eigenvalues --- 0.50297 0.51563 0.51968 0.52965 0.54328 Eigenvalues --- 0.55757 0.56308 0.57937 0.59356 0.61248 Eigenvalues --- 0.64976 0.66759 1.54816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.18376320D-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: 1.37735 -0.37735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24093 0.00000 0.00000 0.00000 0.00001 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 0.00000 2.54081 R4 2.55803 0.00000 -0.00000 -0.00000 -0.00001 2.55803 R5 1.85479 0.00000 0.00000 0.00000 0.00001 1.85480 R6 2.60634 -0.00000 0.00000 -0.00001 -0.00000 2.60634 R7 2.55816 -0.00000 -0.00000 -0.00001 -0.00001 2.55815 R8 2.49672 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49267 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74698 0.00000 0.00000 0.00000 0.00001 2.74699 R13 2.45491 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60335 0.00000 -0.00000 0.00000 0.00000 2.60335 R15 2.18735 0.00001 -0.00001 0.00000 -0.00001 2.18735 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 2.86521 0.00000 -0.00000 0.00000 -0.00000 2.86521 R19 2.05067 -0.00000 0.00000 -0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96158 0.00000 0.00000 0.00001 0.00001 2.96159 R22 2.77348 -0.00000 0.00000 0.00000 0.00001 2.77349 R23 2.79452 0.00000 0.00000 0.00001 0.00001 2.79453 R24 2.77620 0.00000 0.00001 0.00001 0.00002 2.77622 R25 2.98598 -0.00000 -0.00001 -0.00003 -0.00004 2.98595 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73350 -0.00000 -0.00000 0.00000 -0.00000 2.73350 R29 2.54845 -0.00000 -0.00000 -0.00001 -0.00001 2.54844 R30 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51912 -0.00000 -0.00000 -0.00001 -0.00001 2.51911 R32 2.79163 0.00000 -0.00000 0.00001 0.00001 2.79164 R33 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64297 0.00000 -0.00000 0.00000 0.00000 2.64297 R39 2.61409 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61593 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55357 0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86983 -0.00000 -0.00000 -0.00002 -0.00002 1.86981 A3 1.79675 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79610 A5 1.90778 -0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09492 0.00000 0.00001 0.00001 0.00001 2.09494 A7 2.28036 -0.00000 -0.00001 -0.00001 -0.00001 2.28034 A8 1.95493 0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15932 0.00000 -0.00000 0.00000 0.00000 2.15932 A11 2.12589 -0.00000 0.00000 -0.00001 -0.00000 2.12589 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00001 2.21193 A14 2.14512 0.00000 0.00001 0.00001 0.00001 2.14514 A15 1.93119 0.00000 0.00000 0.00001 0.00001 1.93120 A16 1.88947 -0.00000 -0.00000 -0.00001 -0.00001 1.88946 A17 1.90184 0.00000 0.00000 0.00000 0.00001 1.90184 A18 1.96128 -0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A20 1.90524 0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97105 -0.00000 -0.00000 -0.00000 -0.00000 1.97105 A22 2.00550 -0.00000 0.00000 -0.00000 0.00000 2.00550 A23 2.00627 -0.00000 -0.00001 0.00001 0.00000 2.00627 A24 2.12721 0.00000 0.00001 0.00001 0.00002 2.12723 A25 2.10802 0.00000 0.00000 -0.00000 -0.00000 2.10801 A26 2.03226 -0.00000 -0.00000 -0.00001 -0.00001 2.03224 A27 2.15128 0.00000 -0.00001 -0.00001 -0.00001 2.15126 A28 1.94636 -0.00000 0.00000 -0.00000 -0.00000 1.94636 A29 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A30 2.10292 0.00000 0.00000 0.00002 0.00003 2.10295 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08276 0.00000 0.00000 -0.00000 -0.00000 2.08276 A33 2.09987 0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10769 0.00000 -0.00000 0.00000 -0.00000 2.10769 A35 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03342 -0.00000 -0.00000 -0.00002 -0.00002 2.03340 A38 2.06207 0.00000 0.00001 0.00001 0.00001 2.06209 A39 2.17254 0.00000 -0.00000 0.00001 0.00001 2.17255 A40 2.13006 0.00001 0.00001 0.00003 0.00004 2.13010 A41 2.05393 0.00000 0.00000 0.00001 0.00001 2.05394 A42 2.11430 0.00000 0.00000 0.00001 0.00001 2.11431 A43 2.10722 -0.00000 -0.00001 -0.00002 -0.00003 2.10719 A44 2.18922 -0.00000 -0.00000 -0.00000 -0.00000 2.18921 A45 2.02653 0.00000 -0.00000 -0.00001 -0.00001 2.02652 A46 2.14699 -0.00000 -0.00000 -0.00001 -0.00001 2.14697 A47 1.93015 0.00000 -0.00000 0.00001 0.00001 1.93016 A48 1.94048 0.00000 0.00000 0.00000 0.00001 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19498 -0.00000 -0.00000 -0.00000 -0.00001 2.19498 A51 2.09897 0.00000 0.00000 0.00000 0.00001 2.09898 A52 1.93388 -0.00000 -0.00000 -0.00001 -0.00001 1.93387 A53 2.10025 0.00000 -0.00000 0.00001 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07765 0.00000 -0.00000 0.00000 0.00000 2.07765 A57 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07428 0.00000 -0.00000 0.00000 0.00000 2.07428 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 -0.00001 -0.00000 -0.00001 3.14149 A77 3.14185 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 -0.00000 -0.00001 -0.00001 0.00933 D2 3.12552 -0.00000 -0.00000 -0.00002 -0.00002 3.12550 D3 -0.00800 -0.00000 0.00001 0.00000 0.00001 -0.00799 D4 3.13970 -0.00000 0.00002 -0.00001 0.00001 3.13971 D5 -0.81307 -0.00000 -0.00004 -0.00003 -0.00007 -0.81313 D6 1.73457 0.00000 -0.00003 -0.00001 -0.00004 1.73453 D7 2.95565 -0.00000 -0.00003 -0.00003 -0.00006 2.95559 D8 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D9 3.13395 0.00000 0.00000 0.00000 0.00001 3.13396 D10 0.00775 0.00000 -0.00001 0.00000 -0.00001 0.00774 D11 -3.13153 -0.00000 0.00001 -0.00001 -0.00000 -3.13153 D12 -0.00005 -0.00000 -0.00001 -0.00000 -0.00001 -0.00006 D13 3.12662 -0.00000 0.00001 -0.00000 0.00000 3.12663 D14 0.00523 0.00000 0.00000 0.00000 0.00001 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00001 0.00000 0.00001 -0.00512 D17 3.13426 0.00000 -0.00000 0.00001 0.00001 3.13426 D18 -3.12969 0.00000 -0.00001 0.00000 -0.00001 -3.12969 D19 0.00970 0.00000 -0.00002 0.00001 -0.00001 0.00969 D20 -0.87147 0.00000 0.00004 0.00003 0.00007 -0.87140 D21 -3.02782 -0.00000 0.00005 0.00003 0.00007 -3.02775 D22 1.18519 0.00000 0.00005 0.00003 0.00008 1.18527 D23 2.25155 0.00000 0.00006 0.00003 0.00009 2.25164 D24 0.09520 -0.00000 0.00006 0.00003 0.00009 0.09529 D25 -1.97497 0.00000 0.00007 0.00003 0.00010 -1.97487 D26 -0.00793 0.00000 -0.00000 0.00001 0.00001 -0.00792 D27 -3.12564 0.00000 0.00000 0.00002 0.00002 -3.12563 D28 0.00155 -0.00000 0.00001 -0.00001 -0.00000 0.00154 D29 -3.14050 -0.00000 -0.00000 -0.00000 -0.00001 -3.14050 D30 1.14932 0.00000 0.00001 -0.00000 0.00001 1.14933 D31 -1.35156 -0.00000 0.00000 -0.00001 -0.00001 -1.35157 D32 -2.66011 0.00000 0.00000 0.00000 0.00001 -2.66010 D33 -3.01950 0.00000 0.00001 -0.00000 0.00000 -3.01949 D34 0.76281 -0.00000 -0.00000 -0.00001 -0.00002 0.76279 D35 -0.54574 0.00000 -0.00000 0.00000 -0.00000 -0.54575 D36 -0.92426 -0.00000 0.00001 -0.00001 0.00000 -0.92426 D37 2.85804 -0.00000 -0.00000 -0.00002 -0.00002 2.85802 D38 1.54949 -0.00000 -0.00000 -0.00000 -0.00000 1.54949 D39 -0.03864 -0.00000 -0.00001 -0.00000 -0.00001 -0.03865 D40 -2.56394 0.00000 0.00000 0.00004 0.00004 -2.56389 D41 2.45070 0.00000 -0.00000 0.00001 0.00001 2.45071 D42 -0.07459 0.00000 0.00001 0.00005 0.00006 -0.07452 D43 0.10020 0.00000 -0.00001 0.00000 -0.00000 0.10020 D44 2.67310 -0.00000 -0.00001 -0.00001 -0.00002 2.67308 D45 -2.36105 -0.00000 0.00000 0.00000 0.00000 -2.36105 D46 0.21184 -0.00000 0.00000 -0.00002 -0.00001 0.21183 D47 -2.85497 -0.00000 0.00001 0.00003 0.00004 -2.85493 D48 0.30100 -0.00000 0.00002 0.00004 0.00006 0.30106 D49 -0.25970 -0.00000 0.00000 -0.00001 -0.00001 -0.25971 D50 2.89627 -0.00000 0.00001 0.00000 0.00001 2.89628 D51 2.31858 0.00000 0.00001 0.00003 0.00004 2.31862 D52 -0.80864 0.00000 0.00002 0.00004 0.00006 -0.80858 D53 0.03501 -0.00000 -0.00001 -0.00001 -0.00003 0.03499 D54 3.04471 -0.00000 -0.00002 -0.00003 -0.00005 3.04467 D55 -2.51661 0.00000 0.00000 0.00003 0.00003 -2.51658 D56 0.49309 0.00000 -0.00001 0.00001 0.00001 0.49310 D57 1.19637 0.00000 -0.00001 0.00000 -0.00001 1.19636 D58 -2.07712 0.00000 -0.00002 -0.00001 -0.00003 -2.07715 D59 -0.21350 -0.00000 -0.00000 -0.00001 -0.00002 -0.21352 D60 -2.56584 -0.00000 -0.00001 -0.00002 -0.00003 -2.56587 D61 2.31367 0.00000 0.00001 0.00002 0.00003 2.31370 D62 -0.03866 -0.00000 0.00000 0.00001 0.00001 -0.03865 D63 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20373 D65 -0.02268 -0.00000 -0.00000 -0.00002 -0.00002 -0.02270 D66 2.92335 -0.00000 -0.00001 -0.00001 -0.00002 2.92333 D67 -2.84763 0.00000 -0.00000 0.00001 0.00000 -2.84763 D68 0.47164 -0.00000 0.00001 0.00001 0.00002 0.47165 D69 0.48558 -0.00000 0.00000 0.00001 0.00001 0.48559 D70 -2.47834 -0.00000 0.00001 0.00001 0.00002 -2.47832 D71 -0.25825 0.00000 -0.00000 0.00000 -0.00000 -0.25825 D72 2.69315 0.00000 -0.00002 0.00000 -0.00002 2.69313 D73 2.76430 -0.00000 -0.00000 -0.00003 -0.00003 2.76428 D74 -0.24080 -0.00000 0.00001 -0.00001 -0.00001 -0.24081 D75 -0.09363 0.00000 0.00004 0.00009 0.00013 -0.09350 D76 3.02107 0.00000 0.00004 0.00008 0.00012 3.02119 D77 1.24483 0.00000 0.00004 0.00009 0.00014 1.24497 D78 -1.92365 0.00000 0.00004 0.00008 0.00013 -1.92352 D79 -2.69001 0.00000 0.00005 0.00010 0.00015 -2.68986 D80 0.42470 0.00000 0.00004 0.00010 0.00014 0.42484 D81 0.00551 0.00000 -0.00001 0.00000 -0.00001 0.00550 D82 -3.13559 0.00000 0.00000 -0.00000 -0.00000 -3.13559 D83 3.14033 0.00000 -0.00002 0.00001 -0.00001 3.14032 D84 -0.00077 -0.00000 -0.00001 0.00000 -0.00000 -0.00077 D85 -3.13884 -0.00000 -0.00014 0.00006 -0.00008 -3.13892 D86 0.00275 -0.00000 -0.00015 0.00006 -0.00008 0.00267 D87 0.00224 -0.00000 -0.00016 0.00007 -0.00009 0.00215 D88 -3.13936 -0.00000 -0.00016 0.00007 -0.00009 -3.13944 D89 -3.14136 -0.00000 -0.00001 0.00000 -0.00001 -3.14137 D90 0.00058 -0.00000 -0.00002 0.00001 -0.00001 0.00057 D91 0.00024 -0.00000 -0.00001 0.00000 -0.00001 0.00023 D92 -3.14101 -0.00000 -0.00002 0.00000 -0.00001 -3.14102 D93 -3.14155 0.00000 0.00001 -0.00000 0.00000 -3.14155 D94 0.00003 0.00000 0.00001 -0.00000 0.00000 0.00004 D95 0.00004 0.00000 0.00001 -0.00000 0.00001 0.00004 D96 -3.14156 0.00000 0.00001 -0.00000 0.00001 -3.14156 D97 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00030 D98 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14094 0.00000 0.00001 -0.00000 0.00001 3.14095 D100 -0.00042 0.00000 0.00001 -0.00000 0.00001 -0.00042 D101 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D102 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D103 3.14147 0.00000 0.00001 -0.00000 0.00000 3.14148 D104 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D105 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 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 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14154 -0.00000 -0.00000 0.00000 -0.00000 3.14154 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000478 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-1.168242D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728500 5.278004 7.316678 2 9 0 -1.125596 7.880380 3.771072 3 9 0 3.832466 9.717997 3.954683 4 8 0 3.138681 5.678162 4.877481 5 1 0 3.377100 5.429811 3.958321 6 7 0 5.322824 7.403109 0.970564 7 7 0 4.498321 5.999974 2.520881 8 7 0 4.998413 7.112401 3.111129 9 7 0 2.015959 7.547877 8.471448 10 7 0 -0.444360 9.372427 15.439599 11 6 0 4.713183 6.224618 1.238964 12 6 0 5.480191 7.934834 2.169766 13 6 0 4.933331 7.261328 4.555657 14 6 0 3.529239 6.988466 5.058595 15 6 0 2.380132 8.044987 4.919115 16 6 0 1.043554 7.521113 4.564200 17 6 0 0.089490 8.349211 4.105061 18 6 0 0.282213 9.779931 4.196027 19 6 0 1.557800 10.217394 4.183317 20 6 0 2.589083 9.396529 4.382496 21 6 0 3.037454 7.616442 6.290601 22 6 0 2.288163 6.928975 7.362180 23 6 0 1.086342 5.483417 8.893625 24 6 0 1.331506 6.744138 9.356552 25 6 0 0.942191 7.293457 10.668453 26 6 0 0.248757 6.521491 11.607374 27 6 0 -0.109993 7.050791 12.834034 28 6 0 0.222873 8.373300 13.143746 29 6 0 0.915417 9.154682 12.214954 30 6 0 1.269050 8.614673 10.990379 31 6 0 -0.146398 8.926216 14.413975 32 1 0 4.420113 5.514161 0.479345 33 1 0 5.925549 8.891603 2.398683 34 1 0 0.837014 6.467209 4.690420 35 1 0 -0.579527 10.399921 4.437079 36 1 0 3.644028 8.421699 6.691014 37 1 0 0.575593 4.668950 9.384710 38 1 0 -0.016830 5.494770 11.384565 39 1 0 -0.646969 6.444697 13.554282 40 1 0 1.173232 10.179624 12.455289 41 1 0 1.805414 9.213560 10.265463 42 1 0 5.276805 8.258676 4.810439 43 1 0 5.594693 6.524993 5.018784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243047 0.000000 3 F 5.953421 5.290834 0.000000 4 O 2.845771 4.925237 4.201567 0.000000 5 H 3.744260 5.129778 4.312298 0.981518 0.000000 6 N 7.596604 7.046471 4.060152 4.796866 4.075100 7 N 5.585053 6.060309 4.040154 2.739662 1.910094 8 N 5.634180 6.207158 2.976600 2.938647 2.485458 9 N 2.562898 5.663344 5.330130 4.203918 5.167903 10 N 9.352404 11.783243 12.260259 11.749217 12.726646 11 C 6.836886 6.576052 4.511595 4.002060 3.132370 12 C 6.901060 6.797321 3.013403 4.231662 3.727877 13 C 4.672017 6.140798 2.758315 2.414696 2.476514 14 C 3.356676 4.911285 2.959883 1.379215 1.913937 15 C 3.718753 3.692591 2.416271 2.485758 2.959091 16 C 3.616189 2.337379 3.602199 2.807876 3.191562 17 C 4.736365 1.344539 3.988240 4.126585 4.399184 18 C 5.665470 2.402251 3.558986 5.044631 5.344004 19 C 5.851893 3.582205 2.340037 4.856508 5.126541 20 C 5.129549 4.058496 1.353650 3.791216 4.066417 21 C 2.869579 4.873261 3.241156 2.400851 3.215003 22 C 1.743845 5.045293 4.666322 2.908890 3.875504 23 C 1.715029 6.072780 7.061587 4.514358 5.441293 24 C 2.543273 6.206930 6.654233 4.946135 5.920541 25 C 3.989327 7.224547 7.701090 6.400710 7.377521 26 C 4.705951 8.071125 9.034617 7.372538 8.335844 27 C 6.079807 9.157344 10.074713 8.703144 9.672935 28 C 6.767754 9.482002 9.963747 9.170433 10.148168 29 C 6.299432 8.780018 8.778301 8.418289 9.386508 30 C 4.984028 7.641460 7.568979 7.034638 8.002316 31 C 8.197336 10.738901 11.218514 10.596523 11.574134 32 H 7.351848 6.869451 5.485940 4.583947 3.632942 33 H 7.406753 7.254287 2.735884 4.923138 4.572863 34 H 3.017646 2.587294 4.481257 2.440340 2.839754 35 H 6.312932 2.662676 4.490369 6.026113 6.370722 36 H 3.734102 5.618576 3.033711 3.327352 4.060820 37 H 2.444770 6.687321 8.098475 5.282333 6.154108 38 H 4.431803 8.055171 9.373147 7.234156 8.165297 39 H 6.775820 9.899570 11.087477 9.497662 10.454931 40 H 7.123168 9.272905 8.918796 9.030466 9.980793 41 H 4.918318 7.248815 6.647507 6.580805 7.521103 42 H 5.268406 6.497241 2.224422 3.351884 3.512472 43 H 4.667199 6.968224 3.799082 2.601747 2.691045 6 7 8 9 10 6 N 0.000000 7 N 2.247682 0.000000 8 N 2.184438 1.354983 0.000000 9 N 8.198754 6.630789 6.149608 0.000000 10 N 15.700051 14.237163 13.664650 7.611655 0.000000 11 C 1.353714 1.319068 2.091535 7.831657 15.432660 12 C 1.321204 2.197961 1.339653 7.201516 14.603268 13 C 3.608975 2.433220 1.453642 4.891481 12.322195 14 C 4.483399 2.890714 2.442633 3.774986 11.368289 15 C 4.966135 3.797411 3.315709 3.605386 10.973625 16 C 5.589302 4.292369 4.233128 4.026521 11.131736 17 C 6.173165 5.240834 5.158985 4.839292 11.393143 18 C 6.438995 5.905062 5.525872 5.125150 11.274390 19 C 5.693626 5.403423 4.756930 5.071912 11.464140 20 C 4.805033 4.318262 3.555065 4.523882 11.465683 21 C 5.794067 4.354066 3.769411 2.409200 9.945385 22 C 7.091314 5.402409 5.044853 1.299080 8.870278 23 C 9.187377 7.247089 7.169041 2.303132 7.766416 24 C 9.310727 7.570263 7.251698 1.377636 6.860398 25 C 10.641946 8.983434 8.578978 2.458564 5.385952 26 C 11.818000 10.044657 9.751645 3.743061 4.826406 27 C 13.053028 11.344686 10.983373 4.878414 3.505819 28 C 13.233938 11.694332 11.182533 5.072165 2.591215 29 C 12.203669 10.805759 10.184370 4.219817 3.506386 30 C 10.876472 9.433835 8.845764 2.835655 4.827580 31 C 14.593064 13.098930 12.550431 6.472189 1.157493 32 H 2.150421 2.100000 3.132904 8.590091 16.197485 33 H 2.149050 3.226985 2.129019 7.346358 14.521447 34 H 5.902180 4.281399 4.497519 4.105353 11.208348 35 H 7.472306 6.986837 6.609035 5.580935 11.051220 36 H 6.048092 4.897405 4.045268 2.565954 9.703430 37 H 10.040402 8.016955 8.055409 3.346181 7.734642 38 H 11.857701 9.960257 9.809135 4.102893 5.626927 39 H 13.960907 12.182271 11.890148 5.843235 3.488133 40 H 12.523061 11.279103 10.552402 4.848430 3.489166 41 H 10.101735 8.806670 8.111387 2.457096 5.644325 42 H 3.934304 3.309055 2.068598 4.953922 12.122344 43 H 4.151274 2.777984 2.083205 5.076861 12.376245 11 12 13 14 15 11 C 0.000000 12 C 2.092733 0.000000 13 C 3.481908 2.538729 0.000000 14 C 4.071212 3.612085 1.516204 0.000000 15 C 4.722328 4.145048 2.695376 1.567208 0.000000 16 C 5.119011 5.058481 3.898452 2.589743 1.478800 17 C 5.840116 5.742538 4.984910 3.820043 2.449954 18 C 6.404528 5.876146 5.301472 4.368007 2.816762 19 C 5.879448 4.964838 4.502352 3.883125 2.436591 20 C 4.945161 3.923166 3.175621 2.672035 1.469110 21 C 5.501298 4.801002 2.594318 1.467667 1.580094 22 C 6.623490 6.177537 3.870910 2.617311 2.687473 23 C 8.502776 8.397954 6.064508 4.789611 4.902272 24 C 8.809135 8.383271 6.024053 4.833442 4.741589 25 C 10.211663 9.655697 7.300445 6.185171 5.973890 26 C 11.292615 10.882734 8.498194 7.339355 7.183078 27 C 12.585358 12.073040 9.695925 8.585182 8.356739 28 C 12.903626 12.176202 9.858000 8.844178 8.509178 29 C 11.978341 11.100945 8.853996 7.920734 7.523701 30 C 10.614354 9.797913 7.527559 6.552791 6.198330 31 C 14.300177 13.511550 11.214362 10.236616 9.864699 32 H 1.080583 3.137028 4.464561 4.892521 5.502560 33 H 3.150808 1.079886 2.880075 4.054549 4.431628 34 H 5.195776 5.483312 4.174758 2.766828 2.218760 35 H 7.461493 6.923695 6.344796 5.376455 3.812827 36 H 5.974538 4.904102 2.751093 2.175345 2.208839 37 H 9.267844 9.315391 7.002147 5.728826 5.881797 38 H 11.217795 11.003803 8.617355 7.404298 7.351944 39 H 13.433046 13.014216 10.619882 9.482252 9.289262 40 H 12.408839 11.374575 9.222743 8.393173 7.925100 41 H 9.943168 8.982173 6.796835 5.918961 5.502663 42 H 4.148553 2.668219 1.085169 2.174627 2.906577 43 H 3.892855 3.180827 1.092737 2.117189 3.557207 16 17 18 19 20 16 C 0.000000 17 C 1.344171 0.000000 18 C 2.411940 1.446505 0.000000 19 C 2.771182 2.377428 1.348577 0.000000 20 C 2.436978 2.724300 2.345936 1.333055 0.000000 21 C 2.639164 3.742196 4.081578 3.659914 2.647756 22 C 3.119034 4.178524 4.709173 4.631663 3.880450 23 C 4.785181 5.668936 6.416703 6.694760 6.158000 24 C 4.863460 5.630010 6.078492 6.235148 5.775630 25 C 6.109337 6.702225 6.964942 7.140404 6.829965 26 C 7.158020 7.723382 8.096087 8.395828 8.120458 27 C 8.363135 8.827267 9.067370 9.361828 9.176927 28 C 8.660736 9.039701 9.057804 9.245107 9.132659 29 C 7.824257 8.191538 8.068151 8.127066 8.012930 30 C 6.522461 6.990667 6.963827 6.999156 6.783650 31 C 10.020397 10.327743 10.262504 10.451688 10.408391 32 H 5.667014 6.319623 7.009475 6.635709 5.801727 33 H 5.513763 6.104548 5.988891 4.901007 3.914393 34 H 1.081343 2.107930 3.395049 3.852346 3.427167 35 H 3.307278 2.182482 1.088618 2.160065 3.324134 36 H 3.478054 4.396265 4.401313 3.723628 2.718907 37 H 5.620600 6.454093 7.289076 7.668406 7.171213 38 H 7.193599 7.819867 8.374193 8.754463 8.428729 39 H 9.210761 9.667333 9.978181 10.339693 10.164005 40 H 8.327892 8.616914 8.316795 8.280993 8.233338 41 H 5.995766 6.453065 6.283230 6.169400 5.937754 42 H 4.304074 5.235838 5.257155 4.249807 2.949864 43 H 4.681000 5.871109 6.284425 5.534286 4.205267 21 22 23 24 25 21 C 0.000000 22 C 1.477272 0.000000 23 C 3.890035 2.424734 0.000000 24 C 3.615415 2.219656 1.365219 0.000000 25 C 4.864158 3.588304 2.539101 1.474585 0.000000 26 C 6.102772 4.727250 3.023835 2.507612 1.399413 27 C 7.283056 5.975548 4.406211 3.776882 2.419859 28 C 7.447167 6.306980 5.211576 4.269201 2.794737 29 C 6.478208 5.512496 4.953647 3.762222 2.420029 30 C 5.119730 4.128437 3.772866 2.484390 1.398601 31 C 8.822790 7.722944 6.621689 5.702911 4.228459 32 H 6.332616 7.343047 9.050695 9.479300 10.912367 33 H 5.011403 6.459009 8.787374 8.609807 9.786574 34 H 2.953515 3.075283 4.323997 4.700426 6.035779 35 H 4.926038 5.369109 6.841632 6.420125 7.127115 36 H 1.084759 2.125338 4.475127 3.907309 4.938915 37 H 4.931732 3.482992 1.079531 2.208757 2.944559 38 H 6.307029 4.852784 2.724316 2.737110 2.160512 39 H 8.228549 6.869618 5.064598 4.650266 3.402034 40 H 6.931710 6.144066 5.894689 4.629232 3.402371 41 H 4.457380 3.725779 4.038932 2.673715 2.143444 42 H 2.760080 4.148672 6.475682 6.206960 7.350977 43 H 3.057491 4.072819 6.035272 6.085969 7.359013 26 27 28 29 30 26 C 0.000000 27 C 1.383313 0.000000 28 C 2.406305 1.398482 0.000000 29 C 2.783394 2.420967 1.397437 0.000000 30 C 2.408961 2.783263 2.406188 1.384287 0.000000 31 C 3.716969 2.452501 1.433722 2.452619 3.717736 32 H 11.926775 13.248450 13.644726 12.777355 11.402816 33 H 11.074448 12.194790 12.175613 11.024056 9.776345 34 H 6.942136 8.219236 8.687294 7.990448 6.669913 35 H 8.193986 9.052402 8.975360 8.017532 7.039182 36 H 6.269710 7.328626 7.303725 6.204555 4.915516 37 H 2.911866 4.247473 5.289326 5.314842 4.315992 38 H 1.083668 2.128577 3.382027 3.866986 3.397450 39 H 2.144452 1.083721 2.155150 3.402773 3.866979 40 H 3.867241 3.402898 2.154057 1.083853 2.145744 41 H 3.386908 3.865736 3.390426 2.143846 1.082523 42 H 8.631189 9.739336 9.746763 8.640103 7.374313 43 H 8.484608 9.690100 9.914016 8.977514 7.664065 31 32 33 34 35 31 C 0.000000 32 H 15.055532 0.000000 33 H 13.462428 4.166211 0.000000 34 H 10.077764 5.610709 6.084648 0.000000 35 H 10.094447 8.033101 6.981841 4.187719 0.000000 36 H 8.617772 6.902240 4.883672 3.962542 5.179962 37 H 6.628657 9.736542 9.759991 5.033730 7.658811 38 H 4.579185 11.773303 11.295859 6.818084 8.523186 39 H 2.673496 14.053299 13.176978 8.987256 9.938397 40 H 2.673743 13.256395 11.197270 8.613261 8.210505 41 H 4.593722 10.783799 8.886248 6.289782 6.408234 42 H 11.049192 5.198524 2.576438 4.789103 6.246676 43 H 11.269233 4.796657 3.546158 4.769347 7.312622 36 37 38 39 40 36 H 0.000000 37 H 5.545667 0.000000 38 H 6.633116 2.243293 0.000000 39 H 8.332206 4.693961 2.450940 0.000000 40 H 6.513218 6.336652 4.950814 4.297743 0.000000 41 H 4.096857 4.789747 4.289798 4.949456 2.475535 42 H 2.495817 7.477399 8.881491 10.716176 8.886681 43 H 3.193578 6.906343 8.548317 10.574475 9.391872 41 42 43 41 H 0.000000 42 H 6.536027 0.000000 43 H 7.008186 1.774856 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200868 0.0637566 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3177695086 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000177 -0.000104 0.000071 Rot= 1.000000 0.000002 0.000000 -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= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 461. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1771 1270. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2843 2666. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 0.000000675 0.000001085 -0.000000180 2 9 0.000002176 0.000003623 -0.000000305 3 9 0.000002505 -0.000000597 -0.000000198 4 8 -0.000000308 0.000002226 0.000000809 5 1 0.000000038 -0.000000599 -0.000001270 6 7 0.000000275 -0.000001576 0.000005022 7 7 -0.000001012 -0.000000857 0.000000221 8 7 0.000001532 -0.000001266 0.000003129 9 7 0.000000597 0.000000464 -0.000001023 10 7 -0.000003519 0.000005129 0.000011089 11 6 0.000001607 0.000001527 -0.000003460 12 6 0.000000118 0.000002215 -0.000004533 13 6 0.000002495 0.000000710 0.000000115 14 6 -0.000002155 -0.000006628 0.000000779 15 6 0.000002260 0.000004907 0.000003702 16 6 0.000000371 -0.000000837 -0.000000587 17 6 -0.000001191 -0.000001487 -0.000000010 18 6 0.000001659 0.000005364 -0.000000666 19 6 0.000001541 -0.000002304 0.000002056 20 6 -0.000000457 -0.000000301 -0.000000291 21 6 0.000000664 0.000002402 -0.000005042 22 6 -0.000002236 0.000000296 0.000000372 23 6 -0.000002831 -0.000001881 0.000000437 24 6 -0.000000880 -0.000001210 -0.000000637 25 6 -0.000001106 -0.000001632 -0.000000459 26 6 -0.000002339 -0.000001015 0.000001496 27 6 -0.000001488 -0.000002716 -0.000001612 28 6 0.000000325 0.000001935 -0.000000587 29 6 0.000000341 -0.000001192 -0.000001554 30 6 0.000000505 0.000003581 0.000001548 31 6 0.000001918 -0.000007228 -0.000011452 32 1 -0.000000173 -0.000000205 0.000000859 33 1 0.000001674 -0.000001292 0.000001254 34 1 0.000000106 0.000001556 0.000000021 35 1 0.000000834 0.000000746 -0.000000293 36 1 0.000000815 -0.000001998 0.000001209 37 1 -0.000001594 0.000000921 -0.000000480 38 1 -0.000001515 0.000000680 -0.000000682 39 1 -0.000001560 -0.000000115 -0.000000763 40 1 0.000000357 -0.000000323 0.000000228 41 1 -0.000000161 -0.000000910 0.000000723 42 1 0.000000715 -0.000000896 0.000000421 43 1 -0.000001580 -0.000000302 0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011452 RMS 0.000002412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012818 RMS 0.000001122 Search for a local minimum. Step number 24 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.53D-09 DEPred=-1.17D-09 R= 1.31D+00 Trust test= 1.31D+00 RLast= 4.80D-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 --- 0.00063 0.00196 0.00301 0.00820 0.01048 Eigenvalues --- 0.01316 0.01459 0.01526 0.01632 0.01804 Eigenvalues --- 0.01856 0.01888 0.01962 0.02097 0.02099 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02230 0.02235 0.02239 0.02274 0.02392 Eigenvalues --- 0.02416 0.02454 0.02532 0.02550 0.02603 Eigenvalues --- 0.02907 0.03576 0.04702 0.05010 0.05327 Eigenvalues --- 0.05534 0.05659 0.05915 0.06547 0.07251 Eigenvalues --- 0.08479 0.08779 0.09388 0.10041 0.12391 Eigenvalues --- 0.13079 0.15545 0.15854 0.15911 0.15990 Eigenvalues --- 0.16000 0.16001 0.16010 0.16111 0.16179 Eigenvalues --- 0.16505 0.17751 0.18471 0.20533 0.21132 Eigenvalues --- 0.22027 0.22678 0.22854 0.22950 0.23719 Eigenvalues --- 0.23958 0.24218 0.24383 0.24528 0.25001 Eigenvalues --- 0.25072 0.25689 0.25997 0.26215 0.28049 Eigenvalues --- 0.29349 0.30310 0.30809 0.31646 0.32570 Eigenvalues --- 0.33330 0.33552 0.34466 0.34994 0.35088 Eigenvalues --- 0.35299 0.35338 0.35376 0.35417 0.35477 Eigenvalues --- 0.35502 0.35621 0.35756 0.35833 0.35959 Eigenvalues --- 0.35972 0.36404 0.36525 0.40438 0.42195 Eigenvalues --- 0.42757 0.43933 0.44975 0.46097 0.46615 Eigenvalues --- 0.46923 0.47778 0.48366 0.49417 0.49895 Eigenvalues --- 0.50300 0.51241 0.51968 0.52295 0.53551 Eigenvalues --- 0.55134 0.56316 0.57187 0.58715 0.60830 Eigenvalues --- 0.64942 0.67142 1.55920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.30683116D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.26749241D-04 Quartic linear search produced a step of 0.36568. Iteration 1 RMS(Cart)= 0.00010507 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 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00001 1.85481 R6 2.60634 -0.00000 -0.00000 -0.00000 -0.00000 2.60634 R7 2.55815 -0.00000 -0.00000 -0.00000 -0.00001 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60335 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18735 0.00001 -0.00000 0.00001 0.00000 2.18735 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 2.86521 0.00000 -0.00000 0.00000 0.00000 2.86521 R19 2.05067 -0.00000 0.00000 -0.00000 0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96159 0.00000 0.00000 0.00001 0.00001 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 0.00000 2.77349 R23 2.79453 0.00000 0.00000 0.00000 0.00001 2.79453 R24 2.77622 -0.00000 0.00001 -0.00000 0.00000 2.77622 R25 2.98595 -0.00000 -0.00001 -0.00001 -0.00003 2.98592 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54012 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73350 0.00000 -0.00000 0.00000 0.00000 2.73350 R29 2.54844 -0.00000 -0.00000 -0.00000 -0.00001 2.54843 R30 2.05719 0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51911 -0.00000 -0.00000 -0.00000 -0.00001 2.51910 R32 2.79164 0.00000 0.00000 0.00000 0.00001 2.79164 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64297 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 0.00000 -0.00001 0.00001 0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00001 0.00001 1.79676 A4 1.79610 -0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 0.00000 2.09494 A7 2.28034 0.00000 -0.00000 0.00000 -0.00000 2.28034 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15932 0.00000 0.00000 0.00001 0.00001 2.15933 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 -0.00000 0.00000 -0.00000 2.21192 A14 2.14514 -0.00000 0.00000 -0.00000 0.00000 2.14514 A15 1.93120 -0.00000 0.00000 -0.00000 0.00000 1.93120 A16 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A17 1.90184 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87405 -0.00000 -0.00000 -0.00001 -0.00001 1.87404 A20 1.90523 0.00000 -0.00000 0.00000 -0.00000 1.90523 A21 1.97105 0.00000 -0.00000 0.00000 0.00000 1.97105 A22 2.00550 0.00000 0.00000 0.00001 0.00001 2.00551 A23 2.00627 -0.00000 0.00000 0.00000 0.00000 2.00627 A24 2.12723 -0.00000 0.00001 -0.00000 0.00000 2.12723 A25 2.10801 -0.00000 -0.00000 -0.00001 -0.00001 2.10801 A26 2.03224 -0.00000 -0.00000 -0.00000 -0.00001 2.03223 A27 2.15126 0.00000 -0.00000 -0.00000 -0.00001 2.15126 A28 1.94636 0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08086 -0.00000 -0.00000 -0.00000 -0.00000 2.08085 A30 2.10295 0.00000 0.00001 0.00001 0.00002 2.10297 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08276 -0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10769 0.00000 -0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00001 2.07249 A36 2.08667 -0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03340 -0.00000 -0.00001 -0.00001 -0.00001 2.03338 A38 2.06209 -0.00000 0.00000 -0.00000 0.00000 2.06209 A39 2.17255 0.00000 0.00000 0.00001 0.00001 2.17256 A40 2.13010 0.00000 0.00001 0.00001 0.00002 2.13012 A41 2.05394 -0.00000 0.00000 0.00000 0.00000 2.05394 A42 2.11431 0.00000 0.00000 0.00000 0.00001 2.11432 A43 2.10719 -0.00000 -0.00001 -0.00000 -0.00001 2.10718 A44 2.18921 -0.00000 -0.00000 -0.00001 -0.00001 2.18920 A45 2.02652 0.00000 -0.00000 0.00000 -0.00000 2.02652 A46 2.14697 -0.00000 -0.00000 -0.00000 -0.00001 2.14697 A47 1.93016 0.00000 0.00000 0.00001 0.00002 1.93018 A48 1.94048 0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19498 -0.00000 -0.00000 -0.00000 -0.00001 2.19497 A51 2.09898 0.00000 0.00000 0.00000 0.00001 2.09898 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00001 1.93386 A53 2.10026 0.00000 0.00000 0.00000 0.00001 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07428 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14149 0.00000 -0.00001 0.00001 0.00001 3.14150 A77 3.14186 0.00000 0.00000 -0.00000 -0.00000 3.14185 D1 0.00933 0.00000 -0.00000 0.00001 0.00001 0.00933 D2 3.12550 0.00000 -0.00001 0.00000 -0.00000 3.12549 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13971 -0.00000 0.00000 0.00001 0.00002 3.13973 D5 -0.81313 0.00000 -0.00002 0.00002 -0.00001 -0.81314 D6 1.73453 0.00000 -0.00001 0.00003 0.00001 1.73454 D7 2.95559 -0.00000 -0.00002 0.00002 -0.00000 2.95559 D8 -0.00822 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D10 0.00774 0.00000 -0.00000 0.00000 0.00000 0.00774 D11 -3.13153 -0.00000 -0.00000 -0.00001 -0.00001 -3.13154 D12 -0.00006 0.00000 -0.00000 0.00001 0.00000 -0.00005 D13 3.12663 0.00000 0.00000 -0.00002 -0.00002 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00512 -0.00000 0.00000 -0.00001 -0.00000 -0.00512 D17 3.13426 0.00000 0.00000 0.00001 0.00001 3.13427 D18 -3.12969 -0.00000 -0.00000 0.00002 0.00002 -3.12968 D19 0.00969 0.00000 -0.00000 0.00003 0.00003 0.00971 D20 -0.87140 0.00000 0.00003 0.00000 0.00003 -0.87137 D21 -3.02775 0.00000 0.00003 -0.00000 0.00002 -3.02773 D22 1.18527 -0.00000 0.00003 -0.00001 0.00002 1.18529 D23 2.25164 0.00000 0.00003 -0.00003 0.00001 2.25165 D24 0.09529 -0.00000 0.00003 -0.00003 0.00000 0.09530 D25 -1.97487 -0.00000 0.00004 -0.00004 0.00000 -1.97487 D26 -0.00792 -0.00000 0.00000 -0.00001 -0.00001 -0.00793 D27 -3.12563 -0.00000 0.00001 -0.00001 0.00000 -3.12563 D28 0.00154 0.00000 -0.00000 0.00001 0.00001 0.00155 D29 -3.14050 0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14933 0.00000 0.00000 -0.00001 -0.00001 1.14932 D31 -1.35157 -0.00000 -0.00000 -0.00003 -0.00003 -1.35160 D32 -2.66010 0.00000 0.00000 -0.00001 -0.00001 -2.66011 D33 -3.01949 -0.00000 0.00000 -0.00001 -0.00001 -3.01950 D34 0.76279 -0.00000 -0.00001 -0.00002 -0.00003 0.76276 D35 -0.54575 0.00000 -0.00000 -0.00001 -0.00001 -0.54575 D36 -0.92426 -0.00000 0.00000 -0.00001 -0.00001 -0.92427 D37 2.85802 -0.00000 -0.00001 -0.00002 -0.00003 2.85799 D38 1.54949 0.00000 -0.00000 -0.00001 -0.00001 1.54948 D39 -0.03865 0.00000 -0.00000 -0.00000 -0.00001 -0.03866 D40 -2.56389 0.00000 0.00002 0.00001 0.00003 -2.56386 D41 2.45071 0.00000 0.00000 0.00001 0.00001 2.45073 D42 -0.07452 0.00000 0.00002 0.00003 0.00005 -0.07447 D43 0.10020 -0.00000 -0.00000 0.00000 0.00000 0.10020 D44 2.67308 -0.00000 -0.00001 -0.00002 -0.00003 2.67306 D45 -2.36105 -0.00000 0.00000 0.00000 0.00000 -2.36105 D46 0.21183 -0.00000 -0.00000 -0.00002 -0.00003 0.21181 D47 -2.85493 0.00000 0.00002 0.00001 0.00003 -2.85490 D48 0.30106 0.00000 0.00002 0.00002 0.00004 0.30110 D49 -0.25971 -0.00000 -0.00000 -0.00000 -0.00001 -0.25972 D50 2.89628 -0.00000 0.00000 0.00000 0.00000 2.89628 D51 2.31862 0.00000 0.00001 0.00001 0.00003 2.31865 D52 -0.80858 0.00000 0.00002 0.00002 0.00004 -0.80854 D53 0.03499 0.00000 -0.00001 0.00000 -0.00001 0.03498 D54 3.04467 -0.00000 -0.00002 -0.00001 -0.00003 3.04464 D55 -2.51658 0.00000 0.00001 0.00002 0.00003 -2.51655 D56 0.49310 0.00000 0.00000 0.00000 0.00001 0.49311 D57 1.19636 0.00000 -0.00000 0.00001 0.00001 1.19636 D58 -2.07715 0.00000 -0.00001 -0.00001 -0.00002 -2.07717 D59 -0.21352 0.00000 -0.00001 0.00000 -0.00000 -0.21353 D60 -2.56587 0.00000 -0.00001 -0.00001 -0.00002 -2.56588 D61 2.31370 0.00000 0.00001 0.00002 0.00003 2.31372 D62 -0.03865 0.00000 0.00000 0.00001 0.00001 -0.03863 D63 3.13343 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20373 0.00000 -0.00000 0.00000 0.00000 -0.20373 D65 -0.02270 -0.00000 -0.00001 -0.00001 -0.00001 -0.02271 D66 2.92333 -0.00000 -0.00001 -0.00000 -0.00001 2.92332 D67 -2.84763 0.00000 0.00000 -0.00001 -0.00000 -2.84763 D68 0.47165 0.00000 0.00001 0.00001 0.00001 0.47167 D69 0.48559 -0.00000 0.00000 -0.00001 -0.00001 0.48558 D70 -2.47832 -0.00000 0.00001 -0.00000 0.00001 -2.47831 D71 -0.25825 0.00000 -0.00000 0.00001 0.00001 -0.25824 D72 2.69313 0.00000 -0.00001 0.00000 -0.00000 2.69313 D73 2.76428 -0.00000 -0.00001 -0.00003 -0.00004 2.76424 D74 -0.24081 -0.00000 -0.00000 -0.00001 -0.00001 -0.24082 D75 -0.09350 0.00000 0.00005 -0.00000 0.00005 -0.09346 D76 3.02119 -0.00000 0.00004 -0.00001 0.00003 3.02123 D77 1.24497 0.00000 0.00005 0.00000 0.00005 1.24502 D78 -1.92352 0.00000 0.00005 -0.00000 0.00004 -1.92348 D79 -2.68986 0.00000 0.00006 0.00002 0.00007 -2.68978 D80 0.42484 0.00000 0.00005 0.00001 0.00006 0.42490 D81 0.00550 0.00000 -0.00000 -0.00000 -0.00000 0.00550 D82 -3.13559 0.00000 -0.00000 0.00001 0.00001 -3.13558 D83 3.14032 0.00000 -0.00000 -0.00002 -0.00002 3.14030 D84 -0.00077 -0.00000 -0.00000 -0.00001 -0.00001 -0.00078 D85 -3.13892 -0.00000 -0.00003 -0.00016 -0.00019 -3.13912 D86 0.00267 -0.00000 -0.00003 -0.00016 -0.00020 0.00247 D87 0.00215 -0.00000 -0.00003 -0.00018 -0.00021 0.00194 D88 -3.13944 -0.00000 -0.00003 -0.00018 -0.00021 -3.13966 D89 -3.14137 -0.00000 -0.00000 -0.00001 -0.00001 -3.14138 D90 0.00057 -0.00000 -0.00000 -0.00002 -0.00003 0.00054 D91 0.00023 0.00000 -0.00000 -0.00001 -0.00001 0.00022 D92 -3.14102 -0.00000 -0.00000 -0.00002 -0.00002 -3.14105 D93 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14153 D94 0.00004 -0.00000 0.00000 0.00001 0.00001 0.00005 D95 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D96 -3.14156 -0.00000 0.00000 0.00000 0.00001 -3.14155 D97 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D98 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14095 0.00000 0.00000 0.00001 0.00002 3.14097 D100 -0.00042 0.00000 0.00000 0.00001 0.00001 -0.00041 D101 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D104 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 D105 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00016 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 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000584 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-5.596008D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728635 5.277996 7.316721 2 9 0 -1.125619 7.880311 3.771132 3 9 0 3.832413 9.717991 3.954594 4 8 0 3.138710 5.678178 4.877500 5 1 0 3.377120 5.429815 3.958338 6 7 0 5.322799 7.403098 0.970544 7 7 0 4.498319 5.999982 2.520884 8 7 0 4.998417 7.112416 3.111115 9 7 0 2.015964 7.547904 8.471446 10 7 0 -0.444405 9.372409 15.439593 11 6 0 4.713165 6.224610 1.238960 12 6 0 5.480181 7.934840 2.169734 13 6 0 4.933337 7.261369 4.555642 14 6 0 3.529251 6.988488 5.058593 15 6 0 2.380123 8.045000 4.919136 16 6 0 1.043545 7.521096 4.564251 17 6 0 0.089463 8.349167 4.105097 18 6 0 0.282163 9.779895 4.196013 19 6 0 1.557746 10.217359 4.183282 20 6 0 2.589050 9.396527 4.382466 21 6 0 3.037473 7.616474 6.290598 22 6 0 2.288205 6.928997 7.362192 23 6 0 1.086450 5.483402 8.893660 24 6 0 1.331543 6.744147 9.356559 25 6 0 0.942197 7.293466 10.668451 26 6 0 0.248594 6.521548 11.607289 27 6 0 -0.110169 7.050839 12.833946 28 6 0 0.222849 8.373293 13.143739 29 6 0 0.915554 9.154628 12.215027 30 6 0 1.269201 8.614630 10.990454 31 6 0 -0.146434 8.926200 14.413968 32 1 0 4.420084 5.514142 0.479356 33 1 0 5.925548 8.891610 2.398630 34 1 0 0.837020 6.467196 4.690513 35 1 0 -0.579582 10.399879 4.437061 36 1 0 3.644056 8.421728 6.691003 37 1 0 0.575756 4.668913 9.384767 38 1 0 -0.017125 5.494878 11.384409 39 1 0 -0.647278 6.444786 13.554130 40 1 0 1.173485 10.179527 12.455426 41 1 0 1.805691 9.213478 10.265600 42 1 0 5.276796 8.258728 4.810401 43 1 0 5.594709 6.525056 5.018783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243092 0.000000 3 F 5.953431 5.290823 0.000000 4 O 2.845743 4.925236 4.201556 0.000000 5 H 3.744234 5.129779 4.312280 0.981521 0.000000 6 N 7.596581 7.046498 4.060116 4.796864 4.075098 7 N 5.585022 6.060317 4.040118 2.739660 1.910092 8 N 5.634154 6.207182 2.976582 2.938650 2.485466 9 N 2.562896 5.663302 5.330170 4.203912 5.167900 10 N 9.352399 11.783183 12.260334 11.749207 12.726638 11 C 6.836862 6.576066 4.511552 4.002059 3.132369 12 C 6.901043 6.797356 3.013386 4.231667 3.727884 13 C 4.671985 6.140806 2.758312 2.414699 2.476525 14 C 3.356657 4.911285 2.959883 1.379214 1.913941 15 C 3.718758 3.692596 2.416275 2.485767 2.959109 16 C 3.616205 2.337381 3.602196 2.807880 3.191576 17 C 4.736402 1.344538 3.988234 4.126585 4.399186 18 C 5.665527 2.402248 3.558987 5.044638 5.344010 19 C 5.851918 3.582194 2.340037 4.856496 5.126529 20 C 5.129568 4.058498 1.353649 3.791215 4.066417 21 C 2.869576 4.873259 3.241176 2.400851 3.215008 22 C 1.743844 5.045285 4.666347 2.908883 3.875501 23 C 1.715031 6.072786 7.061617 4.514338 5.441273 24 C 2.543270 6.206892 6.654272 4.946121 5.920528 25 C 3.989323 7.224491 7.701140 6.400698 7.377511 26 C 4.705945 8.070940 9.034642 7.372524 8.335827 27 C 6.079798 9.157170 10.074748 8.703128 9.672917 28 C 6.767747 9.481939 9.963812 9.170420 10.148157 29 C 6.299427 8.780071 8.778394 8.418279 9.386504 30 C 4.984027 7.641532 7.569068 7.034630 8.002313 31 C 8.197329 10.738839 11.218586 10.596511 11.574124 32 H 7.351818 6.869452 5.485890 4.583940 3.632933 33 H 7.406747 7.254340 2.735899 4.923150 4.572876 34 H 3.017638 2.587297 4.481253 2.440347 2.839779 35 H 6.313002 2.662675 4.490373 6.026122 6.370730 36 H 3.734088 5.618592 3.033762 3.327346 4.060820 37 H 2.444775 6.687350 8.098505 5.282310 6.154083 38 H 4.431794 8.054877 9.373141 7.234138 8.165271 39 H 6.775813 9.899323 11.087497 9.497647 10.454911 40 H 7.123166 9.273038 8.918916 9.030460 9.980796 41 H 4.918318 7.249002 6.647627 6.580798 7.521107 42 H 5.268382 6.497246 2.224432 3.351888 3.512482 43 H 4.667141 6.968225 3.799081 2.601748 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247678 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198760 6.630787 6.149620 0.000000 10 N 15.700071 14.237164 13.664671 7.611656 0.000000 11 C 1.353711 1.319070 2.091539 7.831657 15.432665 12 C 1.321202 2.197962 1.339655 7.201534 14.603304 13 C 3.608974 2.433224 1.453643 4.891491 12.322215 14 C 4.483398 2.890710 2.442637 3.774990 11.368297 15 C 4.966162 3.797429 3.315738 3.605360 10.973604 16 C 5.589335 4.292388 4.233159 4.026474 11.131686 17 C 6.173191 5.240841 5.159010 4.839259 11.393105 18 C 6.439009 5.905063 5.525893 5.125151 11.274397 19 C 5.693626 5.403407 4.756934 5.071913 11.464165 20 C 4.805035 4.318254 3.555074 4.523891 11.465709 21 C 5.794068 4.354063 3.769415 2.409207 9.945395 22 C 7.091312 5.402401 5.044854 1.299079 8.870278 23 C 9.187365 7.247068 7.169031 2.303136 7.766410 24 C 9.310725 7.570252 7.251701 1.377637 6.860397 25 C 10.641950 8.983427 8.578988 2.458566 5.385951 26 C 11.817997 10.044648 9.751662 3.743063 4.826407 27 C 13.053028 11.344678 10.983391 4.878414 3.505823 28 C 13.233951 11.694328 11.182549 5.072165 2.591217 29 C 12.203691 10.805758 10.184381 4.219818 3.506386 30 C 10.876492 9.433833 8.845772 2.835659 4.827578 31 C 14.593081 13.098929 12.550450 6.472189 1.157495 32 H 2.150422 2.099999 3.132907 8.590081 16.197474 33 H 2.149048 3.226987 2.129022 7.346392 14.521507 34 H 5.902229 4.281436 4.497559 4.105277 11.208258 35 H 7.472319 6.986838 6.609056 5.580939 11.051230 36 H 6.048094 4.897399 4.045267 2.565975 9.703460 37 H 10.040385 8.016928 8.055392 3.346184 7.734631 38 H 11.857684 9.960243 9.809153 4.102892 5.626930 39 H 13.960903 12.182263 11.890171 5.843236 3.488137 40 H 12.523094 11.279107 10.552413 4.848434 3.489163 41 H 10.101762 8.806670 8.111388 2.457100 5.644324 42 H 3.934301 3.309056 2.068598 4.953942 12.122382 43 H 4.151281 2.777999 2.083207 5.076860 12.376251 11 12 13 14 15 11 C 0.000000 12 C 2.092735 0.000000 13 C 3.481914 2.538731 0.000000 14 C 4.071211 3.612093 1.516206 0.000000 15 C 4.722351 4.145082 2.695386 1.567214 0.000000 16 C 5.119038 5.058521 3.898462 2.589745 1.478803 17 C 5.840129 5.742573 4.984918 3.820045 2.449959 18 C 6.404529 5.876175 5.301483 4.368017 2.816772 19 C 5.879434 4.964853 4.502348 3.883118 2.436581 20 C 4.945155 3.923182 3.175621 2.672036 1.469112 21 C 5.501298 4.801011 2.594316 1.467668 1.580080 22 C 6.623486 6.177545 3.870907 2.617309 2.687459 23 C 8.502758 8.397953 6.064496 4.789604 4.902267 24 C 8.809126 8.383282 6.024056 4.833440 4.741568 25 C 10.211658 9.655717 7.300457 6.185173 5.973865 26 C 11.292600 10.882755 8.498228 7.339357 7.183016 27 C 12.585345 12.073065 9.695958 8.585184 8.356682 28 C 12.903626 12.176230 9.858017 8.844183 8.509154 29 C 11.978352 11.100974 8.853993 7.920740 7.523714 30 C 10.614364 9.797937 7.527550 6.552796 6.198349 31 C 14.300180 13.511583 11.214381 10.236622 9.864677 32 H 1.080583 3.137031 4.464565 4.892514 5.502575 33 H 3.150809 1.079886 2.880081 4.054567 4.431674 34 H 5.195822 5.483362 4.174771 2.766829 2.218762 35 H 7.461494 6.923722 6.344807 5.376467 3.812834 36 H 5.974537 4.904110 2.751081 2.175343 2.208837 37 H 9.267822 9.315383 7.002128 5.728817 5.881799 38 H 11.217767 11.003819 8.617402 7.404296 7.351848 39 H 13.433028 13.014242 10.619928 9.482255 9.289185 40 H 12.408861 11.374609 9.222729 8.393182 7.925140 41 H 9.943188 8.982196 6.796803 5.918966 5.502726 42 H 4.148555 2.668219 1.085169 2.174631 2.906581 43 H 3.892872 3.180831 1.092735 2.117184 3.557207 16 17 18 19 20 16 C 0.000000 17 C 1.344171 0.000000 18 C 2.411944 1.446507 0.000000 19 C 2.771168 2.377417 1.348573 0.000000 20 C 2.436980 2.724304 2.345946 1.333051 0.000000 21 C 2.639151 3.742194 4.081594 3.659914 2.647761 22 C 3.119012 4.178518 4.709195 4.631670 3.880461 23 C 4.785168 5.668945 6.416746 6.694784 6.158022 24 C 4.863416 5.629983 6.078503 6.235156 5.775643 25 C 6.109284 6.702185 6.964943 7.140411 6.829978 26 C 7.157893 7.723238 8.095985 8.395760 8.120425 27 C 8.363018 8.827135 9.067280 9.361772 9.176903 28 C 8.660682 9.039658 9.057806 9.245124 9.132679 29 C 7.824269 8.191591 8.068255 8.127161 8.012997 30 C 6.522486 6.990736 6.963944 6.999256 6.783721 31 C 10.020345 10.327703 10.262510 10.451711 10.408415 32 H 5.667031 6.319624 7.009464 6.635684 5.801713 33 H 5.513816 6.104602 5.988942 4.901050 3.914431 34 H 1.081342 2.107930 3.395051 3.852331 3.427169 35 H 3.307281 2.182485 1.088618 2.160067 3.324143 36 H 3.478055 4.396283 4.401354 3.723660 2.718936 37 H 5.620601 6.454120 7.289136 7.668442 7.171241 38 H 7.193409 7.819636 8.374006 8.754329 8.428654 39 H 9.210606 9.667144 9.978034 10.339595 10.163956 40 H 8.327952 8.617036 8.316975 8.281151 8.233444 41 H 5.995866 6.453237 6.283459 6.169591 5.937881 42 H 4.304079 5.235843 5.257164 4.249805 2.949863 43 H 4.681003 5.871111 6.284431 5.534278 4.205263 21 22 23 24 25 21 C 0.000000 22 C 1.477275 0.000000 23 C 3.890041 2.424738 0.000000 24 C 3.615421 2.219656 1.365219 0.000000 25 C 4.864166 3.588304 2.539099 1.474585 0.000000 26 C 6.102779 4.727248 3.023827 2.507611 1.399414 27 C 7.283062 5.975545 4.406201 3.776879 2.419857 28 C 7.447176 6.306978 5.211569 4.269198 2.794734 29 C 6.478219 5.512496 4.953644 3.762221 2.420027 30 C 5.119741 4.128439 3.772868 2.484392 1.398604 31 C 8.822799 7.722942 6.621681 5.702908 4.228456 32 H 6.332610 7.343035 9.050668 9.479280 10.912349 33 H 5.011424 6.459030 8.787387 8.609835 9.786613 34 H 2.953490 3.075235 4.323947 4.700345 6.035688 35 H 4.926056 5.369135 6.841688 6.420143 7.127120 36 H 1.084759 2.125341 4.475132 3.907324 4.938938 37 H 4.931738 3.482997 1.079530 2.208756 2.944555 38 H 6.307031 4.852780 2.724305 2.737106 2.160512 39 H 8.228556 6.869615 5.064588 4.650263 3.402033 40 H 6.931724 6.144069 5.894688 4.629233 3.402371 41 H 4.457393 3.725782 4.038935 2.673718 2.143445 42 H 2.760080 4.148675 6.475681 6.206975 7.351002 43 H 3.057477 4.072800 6.035240 6.085958 7.359013 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783395 2.420970 1.397437 0.000000 30 C 2.408966 2.783265 2.406187 1.384285 0.000000 31 C 3.716967 2.452501 1.433722 2.452619 3.717734 32 H 11.926739 13.248416 13.644711 12.777357 11.402819 33 H 11.074493 12.194840 12.175664 11.024104 9.776386 34 H 6.941974 8.219082 8.687200 7.990418 6.669896 35 H 8.193870 9.052298 8.975366 8.017658 7.039324 36 H 6.269746 7.328662 7.303753 6.204571 4.915529 37 H 2.911855 4.247459 5.289315 5.314835 4.315991 38 H 1.083667 2.128575 3.382027 3.866987 3.397453 39 H 2.144450 1.083721 2.155152 3.402776 3.866982 40 H 3.867243 3.402901 2.154058 1.083854 2.145742 41 H 3.386911 3.865737 3.390425 2.143845 1.082522 42 H 8.631240 9.739387 9.746796 8.640113 7.374316 43 H 8.484655 9.690142 9.914019 8.977475 7.664019 31 32 33 34 35 31 C 0.000000 32 H 15.055519 0.000000 33 H 13.462485 4.166212 0.000000 34 H 10.077672 5.610749 6.084705 0.000000 35 H 10.094455 8.033089 6.981891 4.187720 0.000000 36 H 8.617801 6.902234 4.883693 3.962526 5.180005 37 H 6.628644 9.736509 9.759997 5.033696 7.658888 38 H 4.579184 11.773248 11.295900 6.817859 8.522971 39 H 2.673496 14.053255 13.177032 8.987066 9.938224 40 H 2.673743 13.256413 11.197320 8.613274 8.210723 41 H 4.593721 10.783818 8.886284 6.289832 6.408506 42 H 11.049228 5.198525 2.576442 4.789110 6.246685 43 H 11.269238 4.796675 3.546157 4.769352 7.312628 36 37 38 39 40 36 H 0.000000 37 H 5.545669 0.000000 38 H 6.633155 2.243277 0.000000 39 H 8.332248 4.693946 2.450941 0.000000 40 H 6.513229 6.336647 4.950815 4.297746 0.000000 41 H 4.096852 4.789747 4.289799 4.949458 2.475535 42 H 2.495811 7.477391 8.881556 10.716242 8.886678 43 H 3.193545 6.906299 8.548400 10.574544 9.391807 41 42 43 41 H 0.000000 42 H 6.536002 0.000000 43 H 7.008092 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200881 0.0637566 0.0616286 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3176786498 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000172 -0.000119 0.000078 Rot= 1.000000 0.000002 -0.000001 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1155 225. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 5 cycles NFock= 5 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 -0.000000796 -0.000000768 0.000000031 2 9 0.000001571 0.000002724 -0.000000208 3 9 0.000002487 -0.000000224 -0.000000034 4 8 0.000000375 0.000001245 -0.000002090 5 1 -0.000000246 0.000000658 0.000000933 6 7 0.000001680 0.000000531 0.000001339 7 7 -0.000000962 -0.000000570 0.000000488 8 7 0.000001070 -0.000001160 0.000001039 9 7 -0.000000404 0.000000442 -0.000000293 10 7 -0.000002408 0.000003185 0.000007211 11 6 0.000000673 0.000000356 0.000000624 12 6 -0.000000255 0.000000290 -0.000002308 13 6 0.000001004 0.000000143 -0.000000455 14 6 -0.000002563 -0.000004639 0.000000994 15 6 0.000002507 0.000003001 0.000000888 16 6 -0.000000182 0.000001141 -0.000000385 17 6 -0.000000234 -0.000001432 -0.000000510 18 6 0.000002333 0.000003773 0.000000573 19 6 0.000001621 0.000000551 0.000000717 20 6 -0.000001144 -0.000001633 0.000000331 21 6 0.000001500 0.000001351 -0.000001900 22 6 -0.000001214 -0.000000037 0.000000434 23 6 -0.000001383 -0.000000189 -0.000001147 24 6 -0.000000616 -0.000000595 0.000000128 25 6 -0.000000620 -0.000000488 -0.000000377 26 6 -0.000001443 -0.000000539 -0.000000627 27 6 -0.000001689 -0.000000766 0.000000349 28 6 -0.000000145 0.000000534 -0.000000271 29 6 0.000000077 0.000000124 -0.000000080 30 6 -0.000000100 0.000000156 0.000000335 31 6 0.000000851 -0.000005033 -0.000007769 32 1 0.000000068 0.000000066 0.000000491 33 1 0.000001429 -0.000000990 0.000001493 34 1 0.000000048 0.000001027 -0.000000404 35 1 0.000001187 0.000000960 -0.000000199 36 1 0.000000411 -0.000001214 0.000001163 37 1 -0.000001578 0.000000651 -0.000000727 38 1 -0.000001513 0.000000487 -0.000000606 39 1 -0.000001404 0.000000051 -0.000000819 40 1 0.000000155 -0.000000800 0.000000254 41 1 0.000000039 -0.000000639 0.000000298 42 1 0.000000445 -0.000000863 0.000000607 43 1 -0.000000632 -0.000000872 0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007769 RMS 0.000001575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008346 RMS 0.000000694 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= -7.15D-10 DEPred=-5.60D-10 R= 1.28D+00 Trust test= 1.28D+00 RLast= 4.58D-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 --- 0.00058 0.00209 0.00287 0.00713 0.01055 Eigenvalues --- 0.01310 0.01457 0.01527 0.01651 0.01805 Eigenvalues --- 0.01856 0.01890 0.01955 0.02096 0.02102 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02229 0.02236 0.02239 0.02253 0.02381 Eigenvalues --- 0.02415 0.02454 0.02532 0.02558 0.02604 Eigenvalues --- 0.02844 0.03601 0.04512 0.05064 0.05350 Eigenvalues --- 0.05560 0.05661 0.05879 0.06510 0.07297 Eigenvalues --- 0.08539 0.08681 0.09234 0.10141 0.12436 Eigenvalues --- 0.13023 0.15162 0.15856 0.15967 0.15997 Eigenvalues --- 0.16001 0.16004 0.16010 0.16026 0.16166 Eigenvalues --- 0.16762 0.17776 0.18646 0.20452 0.21094 Eigenvalues --- 0.22040 0.22735 0.22849 0.22995 0.23759 Eigenvalues --- 0.23985 0.24137 0.24376 0.24499 0.24997 Eigenvalues --- 0.25079 0.25666 0.25936 0.26243 0.28341 Eigenvalues --- 0.29198 0.30111 0.30837 0.31749 0.32508 Eigenvalues --- 0.33286 0.33776 0.34405 0.34998 0.35084 Eigenvalues --- 0.35273 0.35324 0.35364 0.35412 0.35476 Eigenvalues --- 0.35504 0.35606 0.35751 0.35819 0.35970 Eigenvalues --- 0.36036 0.36525 0.36697 0.40414 0.42211 Eigenvalues --- 0.42757 0.44193 0.44361 0.46054 0.46456 Eigenvalues --- 0.46934 0.47960 0.48499 0.49322 0.49937 Eigenvalues --- 0.50536 0.51059 0.51755 0.52480 0.53865 Eigenvalues --- 0.55514 0.56346 0.58374 0.60044 0.61362 Eigenvalues --- 0.64969 0.68899 1.38744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.02918703D-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= 5.77304954D-04 Quartic linear search produced a step of 0.32062. Iteration 1 RMS(Cart)= 0.00004873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 -0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85481 -0.00000 0.00000 -0.00000 0.00000 1.85481 R6 2.60634 -0.00000 -0.00000 -0.00000 -0.00001 2.60633 R7 2.55814 0.00000 -0.00000 0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 -0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18735 0.00001 0.00000 0.00000 0.00001 2.18735 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 2.86521 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 -0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79453 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98592 -0.00000 -0.00001 -0.00000 -0.00001 2.98591 R26 2.54012 -0.00000 0.00000 -0.00000 -0.00000 2.54012 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73350 0.00000 0.00000 0.00000 0.00001 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79164 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 0.00000 -0.00000 0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00001 -0.00001 1.86980 A3 1.79676 -0.00000 0.00000 -0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 0.00000 2.09494 A7 2.28034 0.00000 -0.00000 -0.00000 -0.00000 2.28034 A8 1.95493 -0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 0.00000 -0.00000 1.92612 A13 2.21192 0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A15 1.93120 -0.00000 0.00000 0.00000 0.00000 1.93120 A16 1.88946 0.00000 -0.00000 0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97105 -0.00000 0.00000 0.00000 0.00000 1.97105 A22 2.00551 0.00000 0.00000 0.00000 0.00000 2.00551 A23 2.00627 0.00000 0.00000 0.00001 0.00001 2.00628 A24 2.12723 -0.00000 0.00000 -0.00001 -0.00001 2.12723 A25 2.10801 -0.00000 -0.00000 -0.00001 -0.00001 2.10800 A26 2.03223 -0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 -0.00000 0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08085 -0.00000 -0.00000 -0.00001 -0.00001 2.08085 A30 2.10297 0.00000 0.00001 0.00001 0.00002 2.10298 A31 2.10047 -0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 -0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 -0.00000 -0.00001 2.03338 A38 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 A39 2.17256 0.00000 0.00000 0.00001 0.00001 2.17257 A40 2.13012 -0.00000 0.00001 0.00000 0.00001 2.13013 A41 2.05394 -0.00000 0.00000 0.00000 0.00000 2.05394 A42 2.11432 0.00000 0.00000 -0.00000 0.00000 2.11432 A43 2.10718 0.00000 -0.00000 -0.00000 -0.00001 2.10718 A44 2.18920 0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 -0.00000 0.00000 0.00000 2.02652 A46 2.14697 0.00000 -0.00000 -0.00000 -0.00001 2.14696 A47 1.93018 0.00000 0.00000 0.00001 0.00001 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 -0.00000 1.98895 A50 2.19497 0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09898 -0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93386 0.00000 -0.00000 0.00000 -0.00000 1.93386 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07765 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12027 A59 2.08862 -0.00000 0.00000 -0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10876 A62 2.10150 0.00000 -0.00000 0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 -0.00000 0.00000 2.09804 A76 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 A77 3.14185 0.00000 -0.00000 0.00000 0.00000 3.14186 D1 0.00933 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12549 0.00000 -0.00000 -0.00000 -0.00001 3.12549 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00800 D4 3.13973 -0.00000 0.00001 -0.00001 -0.00001 3.13972 D5 -0.81314 0.00000 -0.00000 0.00001 0.00001 -0.81313 D6 1.73454 -0.00000 0.00000 0.00000 0.00001 1.73455 D7 2.95559 0.00000 -0.00000 0.00001 0.00000 2.95560 D8 -0.00823 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D10 0.00774 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13154 -0.00000 -0.00000 -0.00001 -0.00001 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00512 -0.00000 -0.00000 -0.00000 -0.00001 -0.00512 D17 3.13427 0.00000 0.00000 0.00000 0.00001 3.13428 D18 -3.12968 -0.00000 0.00001 -0.00001 0.00000 -3.12968 D19 0.00971 0.00000 0.00001 0.00000 0.00001 0.00973 D20 -0.87137 0.00000 0.00001 0.00001 0.00002 -0.87135 D21 -3.02773 0.00000 0.00001 0.00001 0.00002 -3.02771 D22 1.18529 -0.00000 0.00001 0.00001 0.00002 1.18531 D23 2.25165 -0.00000 0.00000 0.00001 0.00001 2.25166 D24 0.09530 0.00000 0.00000 0.00001 0.00001 0.09531 D25 -1.97487 -0.00000 0.00000 0.00001 0.00001 -1.97486 D26 -0.00793 -0.00000 -0.00000 0.00000 -0.00000 -0.00793 D27 -3.12563 0.00000 0.00000 0.00001 0.00001 -3.12562 D28 0.00155 -0.00000 0.00000 -0.00001 -0.00000 0.00155 D29 -3.14051 -0.00000 -0.00000 0.00000 0.00000 -3.14051 D30 1.14932 -0.00000 -0.00000 -0.00001 -0.00001 1.14931 D31 -1.35160 -0.00000 -0.00001 -0.00001 -0.00002 -1.35162 D32 -2.66011 0.00000 -0.00000 -0.00000 -0.00001 -2.66012 D33 -3.01950 -0.00000 -0.00000 -0.00001 -0.00001 -3.01951 D34 0.76276 -0.00000 -0.00001 -0.00001 -0.00002 0.76274 D35 -0.54575 0.00000 -0.00000 -0.00000 -0.00001 -0.54576 D36 -0.92427 -0.00000 -0.00000 -0.00001 -0.00002 -0.92429 D37 2.85799 -0.00000 -0.00001 -0.00001 -0.00002 2.85797 D38 1.54948 0.00000 -0.00000 -0.00000 -0.00001 1.54947 D39 -0.03866 0.00000 -0.00000 0.00001 0.00001 -0.03865 D40 -2.56386 0.00000 0.00001 0.00002 0.00003 -2.56383 D41 2.45073 0.00000 0.00000 0.00001 0.00002 2.45074 D42 -0.07447 0.00000 0.00002 0.00002 0.00003 -0.07444 D43 0.10020 -0.00000 0.00000 -0.00001 -0.00001 0.10020 D44 2.67306 -0.00000 -0.00001 -0.00001 -0.00002 2.67304 D45 -2.36105 -0.00000 0.00000 -0.00001 -0.00001 -2.36106 D46 0.21181 -0.00000 -0.00001 -0.00001 -0.00002 0.21178 D47 -2.85490 0.00000 0.00001 -0.00001 -0.00000 -2.85490 D48 0.30110 0.00000 0.00001 -0.00001 0.00000 0.30110 D49 -0.25972 -0.00000 -0.00000 -0.00001 -0.00001 -0.25973 D50 2.89628 -0.00000 0.00000 -0.00001 -0.00001 2.89627 D51 2.31865 0.00000 0.00001 -0.00001 0.00000 2.31865 D52 -0.80854 0.00000 0.00001 -0.00001 0.00001 -0.80854 D53 0.03498 0.00000 -0.00000 0.00002 0.00002 0.03500 D54 3.04464 0.00000 -0.00001 0.00002 0.00001 3.04464 D55 -2.51655 0.00000 0.00001 0.00002 0.00003 -2.51652 D56 0.49311 0.00000 0.00000 0.00002 0.00002 0.49313 D57 1.19636 0.00000 0.00000 0.00002 0.00003 1.19639 D58 -2.07717 0.00000 -0.00001 0.00002 0.00002 -2.07715 D59 -0.21353 -0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 -0.00001 0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 0.00001 0.00000 0.00001 2.31373 D62 -0.03863 0.00000 0.00000 0.00000 0.00001 -0.03863 D63 3.13343 0.00000 -0.00000 0.00000 0.00000 3.13343 D64 -0.20373 -0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 0.00000 -0.00000 0.00000 0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 -0.00000 0.00001 0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 -0.00000 0.00000 -0.00000 0.00000 -0.25823 D72 2.69313 0.00000 -0.00000 0.00001 0.00001 2.69314 D73 2.76424 -0.00000 -0.00001 -0.00002 -0.00003 2.76421 D74 -0.24082 -0.00000 -0.00000 -0.00001 -0.00002 -0.24084 D75 -0.09346 0.00000 0.00001 0.00003 0.00005 -0.09341 D76 3.02123 0.00000 0.00001 0.00003 0.00004 3.02126 D77 1.24502 0.00000 0.00002 0.00003 0.00005 1.24507 D78 -1.92348 0.00000 0.00001 0.00002 0.00004 -1.92344 D79 -2.68978 0.00000 0.00002 0.00003 0.00006 -2.68973 D80 0.42490 0.00000 0.00002 0.00003 0.00005 0.42495 D81 0.00550 0.00000 -0.00000 0.00001 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14030 0.00000 -0.00001 0.00002 0.00001 3.14031 D84 -0.00078 -0.00000 -0.00000 0.00001 0.00000 -0.00078 D85 -3.13912 -0.00000 -0.00006 0.00009 0.00003 -3.13909 D86 0.00247 -0.00000 -0.00006 0.00009 0.00003 0.00250 D87 0.00194 -0.00000 -0.00007 0.00010 0.00003 0.00198 D88 -3.13966 -0.00000 -0.00007 0.00010 0.00003 -3.13962 D89 -3.14138 -0.00000 -0.00000 0.00001 0.00000 -3.14138 D90 0.00054 0.00000 -0.00001 0.00001 0.00000 0.00054 D91 0.00022 -0.00000 -0.00000 0.00000 0.00000 0.00022 D92 -3.14105 -0.00000 -0.00001 0.00001 0.00000 -3.14104 D93 -3.14153 -0.00000 0.00000 -0.00001 -0.00000 -3.14153 D94 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D95 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D96 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14097 0.00000 0.00001 -0.00001 -0.00000 3.14097 D100 -0.00041 0.00000 0.00000 -0.00001 -0.00000 -0.00041 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14148 D104 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D105 0.00016 -0.00000 -0.00000 0.00000 0.00000 0.00016 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 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 0.00000 3.14136 D111 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.915031D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728694 5.277977 7.316738 2 9 0 -1.125629 7.880371 3.771223 3 9 0 3.832426 9.717964 3.954535 4 8 0 3.138703 5.678176 4.877484 5 1 0 3.377107 5.429826 3.958316 6 7 0 5.322786 7.403080 0.970523 7 7 0 4.498287 5.999977 2.520865 8 7 0 4.998412 7.112401 3.111095 9 7 0 2.015974 7.547903 8.471443 10 7 0 -0.444478 9.372428 15.439556 11 6 0 4.713131 6.224604 1.238940 12 6 0 5.480184 7.934819 2.169711 13 6 0 4.933342 7.261355 4.555623 14 6 0 3.529258 6.988479 5.058586 15 6 0 2.380142 8.045009 4.919156 16 6 0 1.043549 7.521122 4.564295 17 6 0 0.089467 8.349206 4.105164 18 6 0 0.282188 9.779934 4.196079 19 6 0 1.557778 10.217372 4.183317 20 6 0 2.589076 9.396528 4.382468 21 6 0 3.037503 7.616466 6.290600 22 6 0 2.288232 6.928990 7.362197 23 6 0 1.086493 5.483386 8.893671 24 6 0 1.331563 6.744139 9.356560 25 6 0 0.942197 7.293462 10.668445 26 6 0 0.248635 6.521526 11.607298 27 6 0 -0.110149 7.050820 12.833947 28 6 0 0.222808 8.373296 13.143716 29 6 0 0.915473 9.154649 12.214989 30 6 0 1.269142 8.614648 10.990424 31 6 0 -0.146497 8.926205 14.413937 32 1 0 4.420031 5.514140 0.479340 33 1 0 5.925576 8.891576 2.398609 34 1 0 0.837013 6.467225 4.690564 35 1 0 -0.579545 10.399927 4.437145 36 1 0 3.644109 8.421699 6.691011 37 1 0 0.575805 4.668896 9.384781 38 1 0 -0.017034 5.494839 11.384436 39 1 0 -0.647226 6.444754 13.554143 40 1 0 1.173356 10.179565 12.455370 41 1 0 1.805600 9.213508 10.265559 42 1 0 5.276806 8.258712 4.810379 43 1 0 5.594712 6.525040 5.018762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243118 0.000000 3 F 5.953451 5.290809 0.000000 4 O 2.845742 4.925241 4.201544 0.000000 5 H 3.744238 5.129796 4.312245 0.981521 0.000000 6 N 7.596579 7.046544 4.060073 4.796859 4.075084 7 N 5.585009 6.060338 4.040075 2.739649 1.910074 8 N 5.634146 6.207207 2.976554 2.938647 2.485452 9 N 2.562896 5.663239 5.330208 4.203920 5.167905 10 N 9.352399 11.783047 12.260383 11.749215 12.726645 11 C 6.836856 6.576103 4.511503 4.002050 3.132354 12 C 6.901042 6.797394 3.013356 4.231666 3.727872 13 C 4.671971 6.140813 2.758306 2.414700 2.476517 14 C 3.356650 4.911287 2.959887 1.379211 1.913934 15 C 3.718771 3.692599 2.416278 2.485769 2.959111 16 C 3.616222 2.337382 3.602188 2.807883 3.191587 17 C 4.736425 1.344537 3.988224 4.126586 4.399195 18 C 5.665555 2.402247 3.558985 5.044641 5.344015 19 C 5.851936 3.582187 2.340037 4.856489 5.126517 20 C 5.129587 4.058495 1.353650 3.791209 4.066402 21 C 2.869576 4.873251 3.241203 2.400855 3.215008 22 C 1.743844 5.045262 4.666376 2.908888 3.875505 23 C 1.715031 6.072766 7.061647 4.514341 5.441278 24 C 2.543269 6.206835 6.654309 4.946125 5.920532 25 C 3.989322 7.224406 7.701183 6.400704 7.377516 26 C 4.705942 8.070882 9.034687 7.372526 8.335831 27 C 6.079795 9.157091 10.074796 8.703132 9.672921 28 C 6.767744 9.481818 9.963860 9.170426 10.148161 29 C 6.299427 8.779924 8.778441 8.418289 9.386511 30 C 4.984027 7.641397 7.569113 7.034640 8.002322 31 C 8.197325 10.738707 11.218636 10.596517 11.574129 32 H 7.351808 6.869489 5.485836 4.583926 3.632915 33 H 7.406748 7.254385 2.735892 4.923151 4.572865 34 H 3.017647 2.587302 4.481244 2.440351 2.839800 35 H 6.313033 2.662672 4.490376 6.026126 6.370736 36 H 3.734078 5.618594 3.033820 3.327346 4.060815 37 H 2.444777 6.687338 8.098533 5.282313 6.154091 38 H 4.431790 8.054860 9.373183 7.234136 8.165273 39 H 6.775809 9.899262 11.087545 9.497648 10.454914 40 H 7.123166 9.272865 8.918964 9.030473 9.980805 41 H 4.918319 7.248845 6.647670 6.580812 7.521117 42 H 5.268370 6.497242 2.224437 3.351888 3.512473 43 H 4.667114 6.968232 3.799079 2.601752 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247678 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198767 6.630786 6.149628 0.000000 10 N 15.700083 14.237167 13.664688 7.611656 0.000000 11 C 1.353710 1.319070 2.091539 7.831658 15.432667 12 C 1.321201 2.197963 1.339657 7.201547 14.603326 13 C 3.608974 2.433225 1.453644 4.891502 12.322239 14 C 4.483403 2.890706 2.442640 3.774993 11.368303 15 C 4.966179 3.797432 3.315746 3.605340 10.973575 16 C 5.589366 4.292401 4.233177 4.026429 11.131615 17 C 6.173229 5.240856 5.159030 4.839205 11.393003 18 C 6.439043 5.905074 5.525910 5.125107 11.274302 19 C 5.693644 5.403402 4.756938 5.071886 11.464112 20 C 4.805037 4.318241 3.555070 4.523890 11.465698 21 C 5.794073 4.354059 3.769416 2.409211 9.945400 22 C 7.091317 5.402397 5.044856 1.299079 8.870278 23 C 9.187366 7.247059 7.169029 2.303137 7.766410 24 C 9.310730 7.570247 7.251705 1.377638 6.860398 25 C 10.641958 8.983425 8.578997 2.458567 5.385951 26 C 11.818001 10.044642 9.751665 3.743064 4.826411 27 C 13.053034 11.344673 10.983398 4.878415 3.505829 28 C 13.233961 11.694328 11.182563 5.072164 2.591219 29 C 12.203706 10.805765 10.184402 4.219819 3.506384 30 C 10.876505 9.433839 8.845791 2.835661 4.827576 31 C 14.593093 13.098931 12.550466 6.472189 1.157498 32 H 2.150423 2.099997 3.132906 8.590075 16.197465 33 H 2.149048 3.226987 2.129022 7.346412 14.521540 34 H 5.902262 4.281453 4.497579 4.105224 11.208178 35 H 7.472354 6.986849 6.609072 5.580889 11.051110 36 H 6.048101 4.897394 4.045268 2.565986 9.703477 37 H 10.040385 8.016919 8.055390 3.346185 7.734628 38 H 11.857683 9.960230 9.809147 4.102892 5.626935 39 H 13.960908 12.182256 11.890174 5.843237 3.488146 40 H 12.523113 11.279118 10.552441 4.848435 3.489158 41 H 10.101779 8.806681 8.111414 2.457102 5.644320 42 H 3.934300 3.309056 2.068598 4.953955 12.122411 43 H 4.151282 2.778008 2.083209 5.076871 12.376283 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481914 2.538733 0.000000 14 C 4.071210 3.612101 1.516208 0.000000 15 C 4.722361 4.145099 2.695385 1.567216 0.000000 16 C 5.119060 5.058548 3.898467 2.589746 1.478805 17 C 5.840157 5.742606 4.984923 3.820046 2.449961 18 C 6.404552 5.876204 5.301485 4.368021 2.816774 19 C 5.879439 4.964869 4.502341 3.883115 2.436575 20 C 4.945147 3.923187 3.175615 2.672036 1.469112 21 C 5.501298 4.801018 2.594312 1.467668 1.580074 22 C 6.623486 6.177553 3.870908 2.617309 2.687452 23 C 8.502753 8.397957 6.064494 4.789601 4.902266 24 C 8.809124 8.383291 6.024062 4.833440 4.741555 25 C 10.211658 9.655731 7.300470 6.185177 5.973846 26 C 11.292597 10.882764 8.498233 7.339357 7.183006 27 C 12.585342 12.073078 9.695967 8.585185 8.356667 28 C 12.903626 12.176249 9.858037 8.844187 8.509128 29 C 11.978356 11.100999 8.854023 7.920749 7.523679 30 C 10.614368 9.797961 7.527579 6.552805 6.198316 31 C 14.300181 13.511605 11.214404 10.236628 9.864648 32 H 1.080583 3.137030 4.464563 4.892509 5.502582 33 H 3.150808 1.079886 2.880080 4.054578 4.431696 34 H 5.195851 5.483390 4.174777 2.766827 2.218763 35 H 7.461518 6.923751 6.344808 5.376470 3.812836 36 H 5.974538 4.904118 2.751073 2.175344 2.208841 37 H 9.267817 9.315386 7.002124 5.728814 5.881801 38 H 11.217759 11.003821 8.617395 7.404291 7.351849 39 H 13.433024 13.014252 10.619932 9.482254 9.289176 40 H 12.408869 11.374640 9.222768 8.393195 7.925099 41 H 9.943195 8.982225 6.796841 5.918979 5.502683 42 H 4.148554 2.668220 1.085169 2.174632 2.906573 43 H 3.892878 3.180831 1.092734 2.117182 3.557202 16 17 18 19 20 16 C 0.000000 17 C 1.344171 0.000000 18 C 2.411946 1.446510 0.000000 19 C 2.771162 2.377412 1.348571 0.000000 20 C 2.436978 2.724303 2.345948 1.333050 0.000000 21 C 2.639143 3.742186 4.081590 3.659910 2.647768 22 C 3.118992 4.178498 4.709182 4.631662 3.880468 23 C 4.785155 5.668931 6.416744 6.694786 6.158034 24 C 4.863379 5.629938 6.078471 6.235139 5.775647 25 C 6.109234 6.702119 6.964889 7.140383 6.829978 26 C 7.157861 7.723197 8.095958 8.395751 8.120436 27 C 8.362974 8.827078 9.067236 9.361753 9.176909 28 C 8.660616 9.039567 9.057724 9.245080 9.132671 29 C 7.824189 8.191477 8.068145 8.127096 8.012979 30 C 6.522409 6.990630 6.963843 6.999196 6.783705 31 C 10.020274 10.327604 10.262419 10.451662 10.408407 32 H 5.667051 6.319650 7.009485 6.635686 5.801701 33 H 5.513849 6.104643 5.988982 4.901080 3.914449 34 H 1.081342 2.107930 3.395054 3.852325 3.427166 35 H 3.307282 2.182486 1.088618 2.160071 3.324148 36 H 3.478056 4.396287 4.401364 3.723674 2.718962 37 H 5.620593 6.454112 7.289139 7.668447 7.171255 38 H 7.193398 7.819626 8.374011 8.754340 8.428674 39 H 9.210573 9.667102 9.978006 10.339588 10.163968 40 H 8.327858 8.616900 8.316837 8.281067 8.233417 41 H 5.995773 6.453108 6.283328 6.169507 5.937852 42 H 4.304075 5.235839 5.257156 4.249791 2.949852 43 H 4.681005 5.871113 6.284429 5.534268 4.205254 21 22 23 24 25 21 C 0.000000 22 C 1.477277 0.000000 23 C 3.890045 2.424740 0.000000 24 C 3.615424 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539098 1.474586 0.000000 26 C 6.102783 4.727248 3.023824 2.507611 1.399414 27 C 7.283066 5.975544 4.406197 3.776878 2.419857 28 C 7.447180 6.306977 5.211565 4.269196 2.794732 29 C 6.478225 5.512497 4.953642 3.762221 2.420027 30 C 5.119748 4.128441 3.772868 2.484394 1.398605 31 C 8.822804 7.722941 6.621677 5.702906 4.228453 32 H 6.332606 7.343029 9.050657 9.479270 10.912340 33 H 5.011434 6.459042 8.787396 8.609851 9.786635 34 H 2.953477 3.075205 4.323921 4.700296 6.035627 35 H 4.926052 5.369123 6.841687 6.420106 7.127056 36 H 1.084758 2.125341 4.475131 3.907331 4.938950 37 H 4.931742 3.482998 1.079530 2.208755 2.944550 38 H 6.307033 4.852778 2.724301 2.737105 2.160512 39 H 8.228560 6.869615 5.064584 4.650263 3.402033 40 H 6.931732 6.144071 5.894687 4.629234 3.402371 41 H 4.457401 3.725785 4.038936 2.673719 2.143446 42 H 2.760075 4.148676 6.475681 6.206983 7.351019 43 H 3.057466 4.072796 6.035230 6.085962 7.359027 26 27 28 29 30 26 C 0.000000 27 C 1.383309 0.000000 28 C 2.406304 1.398485 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408968 2.783267 2.406185 1.384284 0.000000 31 C 3.716965 2.452500 1.433721 2.452619 3.717733 32 H 11.926727 13.248405 13.644701 12.777351 11.402813 33 H 11.074510 12.194862 12.175693 11.024140 9.776419 34 H 6.941927 8.219026 8.687124 7.990330 6.669813 35 H 8.193838 9.052244 8.975264 8.017522 7.039200 36 H 6.269752 7.328672 7.303769 6.204596 4.915553 37 H 2.911848 4.247450 5.289307 5.314831 4.315988 38 H 1.083667 2.128574 3.382027 3.866988 3.397455 39 H 2.144450 1.083721 2.155153 3.402778 3.866983 40 H 3.867245 3.402903 2.154059 1.083854 2.145742 41 H 3.386913 3.865738 3.390424 2.143844 1.082521 42 H 8.631248 9.739401 9.746822 8.640149 7.374349 43 H 8.484654 9.690149 9.914044 8.977516 7.664057 31 32 33 34 35 31 C 0.000000 32 H 15.055509 0.000000 33 H 13.462518 4.166213 0.000000 34 H 10.077592 5.610775 6.084736 0.000000 35 H 10.094343 8.033112 6.981931 4.187721 0.000000 36 H 8.617819 6.902232 4.883707 3.962518 5.180015 37 H 6.628635 9.736498 9.760004 5.033676 7.658893 38 H 4.579182 11.773234 11.295908 6.817834 8.522978 39 H 2.673495 14.053242 13.177049 8.987019 9.938190 40 H 2.673744 13.256409 11.197364 8.613177 8.210551 41 H 4.593720 10.783814 8.886324 6.289738 6.408347 42 H 11.049258 5.198523 2.576442 4.789107 6.246676 43 H 11.269267 4.796681 3.546149 4.769356 7.312625 36 37 38 39 40 36 H 0.000000 37 H 5.545667 0.000000 38 H 6.633153 2.243269 0.000000 39 H 8.332254 4.693938 2.450940 0.000000 40 H 6.513260 6.336643 4.950817 4.297748 0.000000 41 H 4.096886 4.789746 4.289800 4.949459 2.475534 42 H 2.495804 7.477389 8.881552 10.716250 8.886724 43 H 3.193522 6.906288 8.548380 10.574543 9.391862 41 42 43 41 H 0.000000 42 H 6.536046 0.000000 43 H 7.008146 1.774854 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200900 0.0637568 0.0616286 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3186701090 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3038. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2436 1705. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3038. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2000 1916. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001276 -0.000000804 -0.000000226 2 9 0.000000940 0.000002035 -0.000000341 3 9 0.000001994 -0.000000059 0.000000298 4 8 0.000000211 0.000000398 -0.000001901 5 1 -0.000000522 -0.000000308 0.000000512 6 7 0.000001422 0.000000652 0.000000010 7 7 -0.000000102 0.000000113 0.000000109 8 7 0.000000850 -0.000000311 0.000000647 9 7 -0.000000404 -0.000000160 -0.000000018 10 7 -0.000000850 -0.000000062 0.000000707 11 6 0.000000010 -0.000000823 0.000001200 12 6 0.000000392 -0.000000748 0.000000088 13 6 -0.000000042 -0.000000155 -0.000000195 14 6 -0.000001763 -0.000001761 0.000000680 15 6 0.000002107 0.000001364 -0.000000251 16 6 -0.000000272 0.000001591 -0.000000113 17 6 0.000000287 -0.000000040 -0.000000230 18 6 0.000001891 0.000002155 0.000000065 19 6 0.000001598 0.000001435 0.000000234 20 6 -0.000000208 -0.000000770 0.000000982 21 6 0.000001147 0.000000201 -0.000000186 22 6 -0.000000695 -0.000000012 0.000000227 23 6 -0.000000557 0.000000431 -0.000001326 24 6 -0.000001008 0.000000001 0.000000080 25 6 -0.000000560 0.000000099 -0.000000325 26 6 -0.000000913 -0.000000050 -0.000001277 27 6 -0.000001390 0.000000526 0.000000586 28 6 -0.000000820 -0.000000450 0.000000043 29 6 -0.000000274 0.000000051 0.000000669 30 6 -0.000000331 -0.000001406 -0.000000253 31 6 -0.000000320 -0.000001227 -0.000001287 32 1 0.000000148 0.000000243 -0.000000034 33 1 0.000001210 -0.000000726 0.000001249 34 1 -0.000000038 0.000000774 -0.000000560 35 1 0.000001536 0.000001311 0.000000160 36 1 0.000000346 -0.000000567 0.000000821 37 1 -0.000001579 0.000000267 -0.000000803 38 1 -0.000001620 0.000000131 -0.000000708 39 1 -0.000001455 0.000000062 -0.000000760 40 1 0.000000141 -0.000000874 0.000000327 41 1 0.000000222 -0.000000471 0.000000083 42 1 0.000000508 -0.000000792 0.000000664 43 1 0.000000040 -0.000001264 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002155 RMS 0.000000857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000983 RMS 0.000000282 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= -2.22D-10 DEPred=-1.92D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.72D-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 0.00203 0.00324 0.00624 0.01053 Eigenvalues --- 0.01293 0.01460 0.01528 0.01681 0.01805 Eigenvalues --- 0.01858 0.01890 0.01946 0.02082 0.02097 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02286 0.02373 Eigenvalues --- 0.02420 0.02462 0.02538 0.02590 0.02604 Eigenvalues --- 0.02867 0.03640 0.04133 0.05141 0.05380 Eigenvalues --- 0.05587 0.05674 0.05845 0.06483 0.07337 Eigenvalues --- 0.08544 0.08621 0.09184 0.10045 0.12442 Eigenvalues --- 0.13087 0.14739 0.15857 0.15939 0.15976 Eigenvalues --- 0.16000 0.16002 0.16010 0.16019 0.16149 Eigenvalues --- 0.16761 0.17764 0.19116 0.20254 0.21115 Eigenvalues --- 0.22042 0.22692 0.22856 0.22938 0.23784 Eigenvalues --- 0.23975 0.24152 0.24368 0.24582 0.25007 Eigenvalues --- 0.25112 0.25657 0.25933 0.26317 0.28487 Eigenvalues --- 0.29414 0.29981 0.31039 0.31940 0.32421 Eigenvalues --- 0.33245 0.33850 0.34470 0.35000 0.35087 Eigenvalues --- 0.35260 0.35325 0.35377 0.35412 0.35475 Eigenvalues --- 0.35515 0.35601 0.35779 0.35814 0.35971 Eigenvalues --- 0.36058 0.36482 0.36623 0.40364 0.42218 Eigenvalues --- 0.42758 0.43734 0.44538 0.46034 0.46676 Eigenvalues --- 0.46932 0.47950 0.48348 0.49505 0.50067 Eigenvalues --- 0.50581 0.51630 0.51879 0.52789 0.53879 Eigenvalues --- 0.55771 0.56353 0.58351 0.60173 0.62355 Eigenvalues --- 0.64974 0.67758 1.37831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.34188647D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.15599192D-04 Quartic linear search produced a step of 0.12573. Iteration 1 RMS(Cart)= 0.00021640 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 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54080 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85481 -0.00000 0.00000 0.00000 0.00000 1.85481 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 -0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 -0.00000 0.00000 0.00000 0.00000 2.53159 R12 2.74699 -0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18735 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00001 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 -0.00000 -0.00001 -0.00001 2.98589 R26 2.54012 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00001 0.00001 2.73351 R29 2.54843 0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00001 2.79165 R33 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 -0.00000 -0.00000 -0.00000 2.57989 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04001 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64451 -0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 0.00000 2.04819 R47 2.04567 0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79676 -0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28034 0.00000 -0.00000 0.00000 0.00000 2.28034 A8 1.95493 0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 0.00000 0.00000 0.00000 2.15934 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14514 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93120 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97105 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00551 0.00000 0.00000 0.00001 0.00001 2.00552 A23 2.00628 0.00000 0.00000 0.00001 0.00001 2.00629 A24 2.12723 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10800 -0.00000 -0.00000 -0.00001 -0.00001 2.10799 A26 2.03223 -0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 -0.00000 -0.00000 1.94634 A29 2.08085 0.00000 -0.00000 -0.00001 -0.00001 2.08084 A30 2.10298 -0.00000 0.00000 0.00001 0.00002 2.10300 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 -0.00000 -0.00000 -0.00000 2.07248 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 -0.00001 -0.00001 2.03337 A38 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00001 0.00001 2.17258 A40 2.13013 -0.00000 0.00000 0.00001 0.00001 2.13014 A41 2.05394 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 -0.00000 -0.00000 -0.00001 2.10717 A44 2.18920 0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 0.00000 -0.00000 -0.00000 -0.00000 2.14696 A47 1.93019 -0.00000 0.00000 0.00001 0.00001 1.93020 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93386 0.00000 -0.00000 -0.00000 -0.00000 1.93386 A53 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10027 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 0.00000 0.00000 0.00000 1.99340 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 -0.00000 -0.00000 2.21213 A58 2.12027 0.00000 -0.00000 -0.00000 -0.00000 2.12027 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10876 0.00000 -0.00000 -0.00000 -0.00000 2.10876 A62 2.10150 -0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09393 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09805 A76 3.14151 0.00000 0.00000 0.00001 0.00001 3.14152 A77 3.14186 -0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12549 0.00000 -0.00000 0.00000 0.00000 3.12549 D3 -0.00800 -0.00000 -0.00000 0.00000 0.00000 -0.00800 D4 3.13972 -0.00000 -0.00000 0.00003 0.00003 3.13975 D5 -0.81313 0.00000 0.00000 0.00001 0.00001 -0.81313 D6 1.73455 -0.00000 0.00000 0.00001 0.00001 1.73456 D7 2.95560 0.00000 0.00000 0.00001 0.00001 2.95560 D8 -0.00823 0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00001 -0.00001 -3.13156 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00523 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13694 D16 -0.00512 -0.00000 -0.00000 -0.00000 -0.00001 -0.00513 D17 3.13428 -0.00000 0.00000 0.00001 0.00001 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12967 D19 0.00973 0.00000 0.00000 0.00001 0.00001 0.00974 D20 -0.87135 -0.00000 0.00000 0.00001 0.00001 -0.87134 D21 -3.02771 0.00000 0.00000 0.00001 0.00001 -3.02770 D22 1.18531 -0.00000 0.00000 0.00001 0.00001 1.18532 D23 2.25166 -0.00000 0.00000 0.00000 0.00001 2.25167 D24 0.09531 0.00000 0.00000 0.00000 0.00001 0.09531 D25 -1.97486 -0.00000 0.00000 0.00000 0.00000 -1.97486 D26 -0.00793 -0.00000 -0.00000 -0.00001 -0.00001 -0.00794 D27 -3.12562 -0.00000 0.00000 -0.00001 -0.00001 -3.12562 D28 0.00155 0.00000 -0.00000 0.00001 0.00001 0.00156 D29 -3.14051 0.00000 0.00000 -0.00001 -0.00001 -3.14052 D30 1.14931 -0.00000 -0.00000 -0.00002 -0.00002 1.14929 D31 -1.35162 -0.00000 -0.00000 -0.00002 -0.00003 -1.35164 D32 -2.66012 0.00000 -0.00000 -0.00001 -0.00001 -2.66013 D33 -3.01951 -0.00000 -0.00000 -0.00001 -0.00002 -3.01953 D34 0.76274 -0.00000 -0.00000 -0.00002 -0.00003 0.76272 D35 -0.54576 0.00000 -0.00000 -0.00001 -0.00001 -0.54577 D36 -0.92429 -0.00000 -0.00000 -0.00002 -0.00002 -0.92430 D37 2.85797 -0.00000 -0.00000 -0.00003 -0.00003 2.85794 D38 1.54947 0.00000 -0.00000 -0.00001 -0.00001 1.54946 D39 -0.03865 0.00000 0.00000 0.00001 0.00001 -0.03864 D40 -2.56383 0.00000 0.00000 0.00002 0.00003 -2.56381 D41 2.45074 0.00000 0.00000 0.00002 0.00002 2.45076 D42 -0.07444 0.00000 0.00000 0.00003 0.00004 -0.07440 D43 0.10020 -0.00000 -0.00000 -0.00000 -0.00000 0.10019 D44 2.67304 -0.00000 -0.00000 -0.00002 -0.00002 2.67302 D45 -2.36106 -0.00000 -0.00000 -0.00001 -0.00001 -2.36107 D46 0.21178 -0.00000 -0.00000 -0.00002 -0.00002 0.21176 D47 -2.85490 0.00000 -0.00000 0.00001 0.00001 -2.85489 D48 0.30110 -0.00000 0.00000 0.00001 0.00001 0.30111 D49 -0.25973 0.00000 -0.00000 -0.00001 -0.00001 -0.25974 D50 2.89627 -0.00000 -0.00000 -0.00000 -0.00001 2.89627 D51 2.31865 0.00000 0.00000 0.00001 0.00001 2.31865 D52 -0.80854 -0.00000 0.00000 0.00001 0.00001 -0.80853 D53 0.03500 0.00000 0.00000 0.00001 0.00001 0.03501 D54 3.04464 -0.00000 0.00000 -0.00001 -0.00001 3.04464 D55 -2.51652 0.00000 0.00000 0.00002 0.00003 -2.51649 D56 0.49313 0.00000 0.00000 0.00001 0.00001 0.49314 D57 1.19639 0.00000 0.00000 0.00002 0.00002 1.19641 D58 -2.07715 0.00000 0.00000 0.00000 0.00000 -2.07715 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 0.00000 -0.00000 -0.00000 -0.00001 -2.56589 D61 2.31373 -0.00000 0.00000 0.00001 0.00001 2.31374 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03862 D63 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 -0.00000 -0.00000 -0.02272 D66 2.92332 0.00000 -0.00000 -0.00000 -0.00000 2.92331 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 0.00001 0.00001 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 -0.00000 0.00000 0.00000 -2.47831 D71 -0.25823 -0.00000 0.00000 0.00001 0.00001 -0.25823 D72 2.69314 -0.00000 0.00000 -0.00000 0.00000 2.69314 D73 2.76421 -0.00000 -0.00000 -0.00003 -0.00003 2.76418 D74 -0.24084 -0.00000 -0.00000 -0.00001 -0.00001 -0.24085 D75 -0.09341 0.00000 0.00001 0.00002 0.00003 -0.09338 D76 3.02126 0.00000 0.00000 0.00002 0.00002 3.02129 D77 1.24507 0.00000 0.00001 0.00002 0.00003 1.24510 D78 -1.92344 0.00000 0.00000 0.00002 0.00003 -1.92341 D79 -2.68973 -0.00000 0.00001 0.00003 0.00004 -2.68969 D80 0.42495 -0.00000 0.00001 0.00003 0.00004 0.42498 D81 0.00550 0.00000 0.00000 -0.00001 -0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00002 0.00002 -3.13556 D83 3.14031 -0.00000 0.00000 -0.00004 -0.00004 3.14027 D84 -0.00078 -0.00000 0.00000 -0.00002 -0.00002 -0.00080 D85 -3.13909 -0.00000 0.00000 -0.00038 -0.00037 -3.13946 D86 0.00250 -0.00000 0.00000 -0.00038 -0.00038 0.00212 D87 0.00198 -0.00000 0.00000 -0.00040 -0.00040 0.00158 D88 -3.13962 -0.00000 0.00000 -0.00040 -0.00040 -3.14002 D89 -3.14138 0.00000 0.00000 -0.00002 -0.00002 -3.14140 D90 0.00054 -0.00000 0.00000 -0.00005 -0.00005 0.00050 D91 0.00022 0.00000 0.00000 -0.00002 -0.00002 0.00020 D92 -3.14104 -0.00000 0.00000 -0.00005 -0.00005 -3.14109 D93 -3.14153 0.00000 -0.00000 0.00002 0.00002 -3.14152 D94 0.00005 -0.00000 -0.00000 0.00002 0.00002 0.00006 D95 0.00005 0.00000 -0.00000 0.00002 0.00002 0.00007 D96 -3.14155 -0.00000 -0.00000 0.00001 0.00001 -3.14154 D97 -0.00030 -0.00000 -0.00000 0.00001 0.00001 -0.00029 D98 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D99 3.14097 0.00000 -0.00000 0.00003 0.00003 3.14100 D100 -0.00041 0.00000 -0.00000 0.00002 0.00002 -0.00039 D101 0.00011 0.00000 -0.00000 0.00001 0.00001 0.00011 D102 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D103 3.14148 0.00000 -0.00000 0.00002 0.00002 3.14150 D104 0.00014 0.00000 -0.00000 0.00001 0.00001 0.00015 D105 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00015 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00001 -0.00001 3.14153 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 0.001224 0.000006 NO RMS Displacement 0.000216 0.000004 NO Predicted change in Energy=-2.001803D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728829 5.277958 7.316787 2 9 0 -1.125671 7.880184 3.771277 3 9 0 3.832303 9.717975 3.954432 4 8 0 3.138777 5.678190 4.877498 5 1 0 3.377192 5.429838 3.958334 6 7 0 5.322778 7.403105 0.970506 7 7 0 4.498340 6.000004 2.520882 8 7 0 4.998420 7.112462 3.111086 9 7 0 2.015970 7.547930 8.471436 10 7 0 -0.444452 9.372430 15.439564 11 6 0 4.713173 6.224610 1.238951 12 6 0 5.480153 7.934880 2.169679 13 6 0 4.933343 7.261448 4.555609 14 6 0 3.529273 6.988510 5.058583 15 6 0 2.380113 8.044995 4.919157 16 6 0 1.043533 7.521043 4.564328 17 6 0 0.089409 8.349074 4.105191 18 6 0 0.282071 9.779816 4.196068 19 6 0 1.557643 10.217298 4.183277 20 6 0 2.588981 9.396506 4.382424 21 6 0 3.037505 7.616498 6.290592 22 6 0 2.288268 6.929006 7.362206 23 6 0 1.086604 5.483369 8.893710 24 6 0 1.331594 6.744150 9.356567 25 6 0 0.942204 7.293477 10.668442 26 6 0 0.248289 6.521663 11.607136 27 6 0 -0.110491 7.050952 12.833788 28 6 0 0.222817 8.373302 13.143716 29 6 0 0.915821 9.154538 12.215144 30 6 0 1.269485 8.614543 10.990576 31 6 0 -0.146482 8.926203 14.413941 32 1 0 4.420101 5.514114 0.479371 33 1 0 5.925511 8.891658 2.398557 34 1 0 0.837045 6.467140 4.690626 35 1 0 -0.579686 10.399776 4.437135 36 1 0 3.644091 8.421752 6.690993 37 1 0 0.575989 4.668854 9.384852 38 1 0 -0.017682 5.495085 11.384136 39 1 0 -0.647844 6.444982 13.553859 40 1 0 1.173971 10.179358 12.455648 41 1 0 1.806205 9.213311 10.265827 42 1 0 5.276754 8.258831 4.810340 43 1 0 5.594751 6.525180 5.018769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243128 0.000000 3 F 5.953468 5.290797 0.000000 4 O 2.845746 4.925243 4.201534 0.000000 5 H 3.744246 5.129811 4.312223 0.981521 0.000000 6 N 7.596578 7.046589 4.060044 4.796851 4.075071 7 N 5.585002 6.060368 4.040047 2.739638 1.910060 8 N 5.634142 6.207233 2.976535 2.938643 2.485445 9 N 2.562896 5.663196 5.330242 4.203928 5.167914 10 N 9.352399 11.783030 12.260436 11.749221 12.726652 11 C 6.836852 6.576146 4.511470 4.002040 3.132339 12 C 6.901042 6.797428 3.013334 4.231663 3.727863 13 C 4.671964 6.140819 2.758301 2.414702 2.476518 14 C 3.356646 4.911288 2.959892 1.379209 1.913932 15 C 3.718776 3.692602 2.416280 2.485774 2.959121 16 C 3.616227 2.337383 3.602182 2.807887 3.191604 17 C 4.736434 1.344536 3.988217 4.126588 4.399208 18 C 5.665574 2.402247 3.558983 5.044646 5.344026 19 C 5.851946 3.582181 2.340037 4.856483 5.126513 20 C 5.129599 4.058494 1.353650 3.791207 4.066397 21 C 2.869578 4.873245 3.241227 2.400860 3.215012 22 C 1.743844 5.045244 4.666402 2.908896 3.875514 23 C 1.715032 6.072742 7.061672 4.514347 5.441287 24 C 2.543268 6.206786 6.654340 4.946133 5.920541 25 C 3.989321 7.224349 7.701220 6.400712 7.377525 26 C 4.705942 8.070566 9.034680 7.372543 8.335844 27 C 6.079794 9.156818 10.074800 8.703147 9.672933 28 C 6.767742 9.481782 9.963908 9.170431 10.148168 29 C 6.299425 8.780123 8.778535 8.418288 9.386515 30 C 4.984026 7.641618 7.569208 7.034638 8.002325 31 C 8.197321 10.738681 11.218688 10.596521 11.574134 32 H 7.351801 6.869536 5.485800 4.583910 3.632897 33 H 7.406751 7.254420 2.735885 4.923150 4.572858 34 H 3.017641 2.587305 4.481236 2.440356 2.839824 35 H 6.313054 2.662670 4.490379 6.026131 6.370747 36 H 3.734071 5.618600 3.033873 3.327347 4.060814 37 H 2.444779 6.687340 8.098560 5.282318 6.154100 38 H 4.431790 8.054313 9.373136 7.234161 8.165290 39 H 6.775809 9.898840 11.087524 9.497669 10.454930 40 H 7.123165 9.273233 8.919096 9.030467 9.980806 41 H 4.918315 7.249297 6.647817 6.580799 7.521113 42 H 5.268364 6.497236 2.224437 3.351889 3.512471 43 H 4.667098 6.968238 3.799075 2.601760 2.691071 6 7 8 9 10 6 N 0.000000 7 N 2.247678 0.000000 8 N 2.184436 1.354985 0.000000 9 N 8.198774 6.630786 6.149634 0.000000 10 N 15.700090 14.237163 13.664688 7.611655 0.000000 11 C 1.353710 1.319071 2.091539 7.831661 15.432669 12 C 1.321199 2.197964 1.339658 7.201557 14.603334 13 C 3.608973 2.433225 1.453644 4.891506 12.322232 14 C 4.483405 2.890703 2.442643 3.774997 11.368304 15 C 4.966200 3.797446 3.315761 3.605324 10.973570 16 C 5.589400 4.292425 4.233200 4.026394 11.131600 17 C 6.173270 5.240881 5.159055 4.839169 11.392993 18 C 6.439079 5.905095 5.525931 5.125084 11.274308 19 C 5.693665 5.403408 4.756947 5.071873 11.464127 20 C 4.805047 4.318242 3.555074 4.523891 11.465717 21 C 5.794077 4.354056 3.769417 2.409214 9.945402 22 C 7.091322 5.402395 5.044859 1.299078 8.870277 23 C 9.187367 7.247054 7.169030 2.303139 7.766411 24 C 9.310735 7.570245 7.251710 1.377639 6.860398 25 C 10.641965 8.983424 8.579003 2.458568 5.385951 26 C 11.818006 10.044654 9.751701 3.743065 4.826414 27 C 13.053041 11.344683 10.983428 4.878415 3.505833 28 C 13.233968 11.694325 11.182565 5.072163 2.591221 29 C 12.203715 10.805750 10.184378 4.219818 3.506381 30 C 10.876514 9.433824 8.845765 2.835660 4.827574 31 C 14.593100 13.098926 12.550467 6.472187 1.157501 32 H 2.150425 2.099994 3.132905 8.590073 16.197465 33 H 2.149048 3.226987 2.129022 7.346426 14.521551 34 H 5.902298 4.281482 4.497603 4.105179 11.208150 35 H 7.472391 6.986870 6.609093 5.580863 11.051116 36 H 6.048107 4.897390 4.045267 2.565993 9.703478 37 H 10.040386 8.016913 8.055388 3.346185 7.734628 38 H 11.857687 9.960254 9.809207 4.102893 5.626939 39 H 13.960914 12.182274 11.890221 5.843238 3.488151 40 H 12.523125 11.279096 10.552398 4.848435 3.489152 41 H 10.101788 8.806651 8.111358 2.457099 5.644319 42 H 3.934299 3.309055 2.068597 4.953960 12.122406 43 H 4.151283 2.778015 2.083210 5.076869 12.376259 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481914 2.538734 0.000000 14 C 4.071210 3.612107 1.516209 0.000000 15 C 4.722381 4.145118 2.695384 1.567218 0.000000 16 C 5.119094 5.058576 3.898472 2.589746 1.478808 17 C 5.840195 5.742637 4.984927 3.820047 2.449965 18 C 6.404584 5.876232 5.301488 4.368026 2.816778 19 C 5.879454 4.964886 4.502336 3.883113 2.436570 20 C 4.945153 3.923196 3.175610 2.672038 1.469112 21 C 5.501299 4.801023 2.594307 1.467669 1.580067 22 C 6.623487 6.177560 3.870907 2.617310 2.687444 23 C 8.502751 8.397962 6.064494 4.789601 4.902262 24 C 8.809124 8.383300 6.024067 4.833442 4.741540 25 C 10.211659 9.655742 7.300476 6.185180 5.973830 26 C 11.292594 10.882793 8.498297 7.339370 7.182916 27 C 12.585341 12.073104 9.696020 8.585196 8.356591 28 C 12.903627 12.176259 9.858035 8.844189 8.509118 29 C 11.978362 11.100993 8.853967 7.920743 7.523740 30 C 10.614374 9.797953 7.527517 6.552798 6.198388 31 C 14.300182 13.511613 11.214399 10.236628 9.864641 32 H 1.080583 3.137031 4.464562 4.892505 5.502600 33 H 3.150808 1.079886 2.880079 4.054586 4.431716 34 H 5.195888 5.483419 4.174783 2.766824 2.218763 35 H 7.461551 6.923779 6.344810 5.376475 3.812839 36 H 5.974540 4.904126 2.751061 2.175345 2.208844 37 H 9.267814 9.315389 7.002119 5.728813 5.881805 38 H 11.217752 11.003863 8.617509 7.404311 7.351695 39 H 13.433020 13.014288 10.620018 9.482270 9.289061 40 H 12.408878 11.374623 9.222672 8.393183 7.925212 41 H 9.943203 8.982199 6.796716 5.918960 5.502837 42 H 4.148553 2.668221 1.085169 2.174633 2.906561 43 H 3.892883 3.180832 1.092734 2.117181 3.557198 16 17 18 19 20 16 C 0.000000 17 C 1.344171 0.000000 18 C 2.411949 1.446513 0.000000 19 C 2.771155 2.377408 1.348569 0.000000 20 C 2.436977 2.724303 2.345952 1.333048 0.000000 21 C 2.639133 3.742181 4.081592 3.659909 2.647774 22 C 3.118973 4.178483 4.709180 4.631659 3.880475 23 C 4.785136 5.668913 6.416742 6.694785 6.158042 24 C 4.863342 5.629898 6.078447 6.235125 5.775648 25 C 6.109195 6.702075 6.964861 7.140369 6.829980 26 C 7.157676 7.722943 8.095717 8.395583 8.120346 27 C 8.362818 8.826861 9.067029 9.361611 9.176836 28 C 8.660590 9.039542 9.057715 9.245083 9.132684 29 C 7.824296 8.191646 8.068345 8.127256 8.013084 30 C 6.522535 6.990821 6.964064 6.999370 6.783819 31 C 10.020254 10.327587 10.262419 10.451673 10.408424 32 H 5.667084 6.319689 7.009518 6.635701 5.801706 33 H 5.513878 6.104677 5.989013 4.901103 3.914464 34 H 1.081342 2.107930 3.395056 3.852317 3.427164 35 H 3.307283 2.182487 1.088617 2.160073 3.324153 36 H 3.478057 4.396296 4.401383 3.723694 2.718988 37 H 5.620591 6.454115 7.289157 7.668459 7.171271 38 H 7.193085 7.819192 8.373595 8.754046 8.428508 39 H 9.210339 9.666770 9.977681 10.339360 10.163846 40 H 8.328060 8.617212 8.317198 8.281351 8.233593 41 H 5.996043 6.453505 6.283780 6.169862 5.938075 42 H 4.304069 5.235831 5.257147 4.249776 2.949838 43 H 4.681008 5.871116 6.284430 5.534259 4.205246 21 22 23 24 25 21 C 0.000000 22 C 1.477280 0.000000 23 C 3.890048 2.424741 0.000000 24 C 3.615428 2.219656 1.365219 0.000000 25 C 4.864175 3.588304 2.539097 1.474586 0.000000 26 C 6.102789 4.727248 3.023823 2.507611 1.399415 27 C 7.283071 5.975544 4.406196 3.776878 2.419857 28 C 7.447182 6.306976 5.211563 4.269195 2.794731 29 C 6.478226 5.512496 4.953642 3.762221 2.420027 30 C 5.119749 4.128441 3.772869 2.484394 1.398606 31 C 8.822806 7.722939 6.621673 5.702903 4.228451 32 H 6.332605 7.343027 9.050649 9.479265 10.912336 33 H 5.011442 6.459051 8.787404 8.609864 9.786651 34 H 2.953463 3.075176 4.323887 4.700246 6.035576 35 H 4.926054 5.369119 6.841683 6.420078 7.127020 36 H 1.084758 2.125340 4.475131 3.907336 4.938957 37 H 4.931745 3.483000 1.079529 2.208754 2.944548 38 H 6.307039 4.852778 2.724298 2.737105 2.160512 39 H 8.228566 6.869615 5.064583 4.650263 3.402033 40 H 6.931733 6.144070 5.894688 4.629234 3.402371 41 H 4.457399 3.725782 4.038935 2.673718 2.143445 42 H 2.760068 4.148675 6.475683 6.206990 7.351027 43 H 3.057452 4.072788 6.035224 6.085962 7.359027 26 27 28 29 30 26 C 0.000000 27 C 1.383309 0.000000 28 C 2.406303 1.398485 0.000000 29 C 2.783398 2.420974 1.397437 0.000000 30 C 2.408970 2.783268 2.406184 1.384283 0.000000 31 C 3.716963 2.452498 1.433720 2.452618 3.717731 32 H 11.926706 13.248386 13.644698 12.777364 11.402827 33 H 11.074550 12.194899 12.175707 11.024131 9.776408 34 H 6.941737 8.218865 8.687086 7.990412 6.669911 35 H 8.193547 9.051991 8.975252 8.017766 7.039465 36 H 6.269790 7.328704 7.303773 6.204568 4.915520 37 H 2.911844 4.247446 5.289303 5.314828 4.315987 38 H 1.083666 2.128574 3.382026 3.866989 3.397456 39 H 2.144450 1.083721 2.155153 3.402779 3.866984 40 H 3.867246 3.402904 2.154059 1.083854 2.145742 41 H 3.386913 3.865739 3.390424 2.143845 1.082521 42 H 8.631319 9.739461 9.746822 8.640090 7.374283 43 H 8.484766 9.690239 9.914030 8.977400 7.663931 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462531 4.166214 0.000000 34 H 10.077558 5.610813 6.084764 0.000000 35 H 10.094342 8.033147 6.981963 4.187720 0.000000 36 H 8.617821 6.902231 4.883717 3.962510 5.180033 37 H 6.628629 9.736491 9.760009 5.033661 7.658913 38 H 4.579180 11.773197 11.295967 6.817516 8.522479 39 H 2.673492 14.053214 13.177101 8.986784 9.937791 40 H 2.673744 13.256435 11.197338 8.613341 8.210995 41 H 4.593720 10.783841 8.886286 6.289959 6.408886 42 H 11.049255 5.198520 2.576441 4.789103 6.246665 43 H 11.269247 4.796685 3.546143 4.769362 7.312623 36 37 38 39 40 36 H 0.000000 37 H 5.545662 0.000000 38 H 6.633215 2.243264 0.000000 39 H 8.332302 4.693934 2.450941 0.000000 40 H 6.513211 6.336641 4.950817 4.297748 0.000000 41 H 4.096807 4.789743 4.289800 4.949460 2.475537 42 H 2.495795 7.477386 8.881674 10.716345 8.886619 43 H 3.193492 6.906273 8.548590 10.574696 9.391671 41 42 43 41 H 0.000000 42 H 6.535908 0.000000 43 H 7.007906 1.774854 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200899 0.0637566 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3182380122 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000281 -0.000214 0.000142 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2110 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2497 790. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 5 cycles NFock= 5 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 -0.000001719 -0.000000788 -0.000000513 2 9 0.000000234 0.000001366 -0.000000406 3 9 0.000001394 0.000000169 0.000000708 4 8 -0.000000135 -0.000000384 -0.000001603 5 1 -0.000000539 -0.000000254 0.000000657 6 7 0.000001316 0.000000746 -0.000001604 7 7 0.000000602 0.000000562 -0.000000203 8 7 0.000000296 0.000000082 0.000000064 9 7 -0.000000610 -0.000000528 0.000000236 10 7 0.000000413 -0.000002608 -0.000004282 11 6 -0.000000499 -0.000001437 0.000001930 12 6 0.000000955 -0.000001790 0.000002293 13 6 -0.000000880 -0.000000600 0.000000125 14 6 -0.000000941 0.000000672 0.000000352 15 6 0.000001319 -0.000000183 -0.000001416 16 6 -0.000000237 0.000001917 -0.000000002 17 6 0.000001271 0.000001540 -0.000000263 18 6 0.000001749 0.000000385 0.000000352 19 6 0.000001443 0.000002227 -0.000000216 20 6 0.000000513 -0.000000224 0.000000910 21 6 0.000000911 -0.000001061 0.000001953 22 6 0.000000022 0.000000024 -0.000000151 23 6 -0.000000086 0.000001064 -0.000001394 24 6 -0.000000990 0.000000371 0.000000073 25 6 -0.000000522 0.000000480 -0.000000143 26 6 -0.000000526 0.000000342 -0.000001827 27 6 -0.000001156 0.000001026 0.000000456 28 6 -0.000001175 -0.000001442 -0.000000002 29 6 -0.000000326 0.000000250 0.000000834 30 6 -0.000000562 -0.000002563 -0.000000706 31 6 -0.000001519 0.000002131 0.000004296 32 1 0.000000253 0.000000457 -0.000000468 33 1 0.000001047 -0.000000454 0.000000960 34 1 -0.000000104 0.000000601 -0.000000704 35 1 0.000001835 0.000001751 0.000000271 36 1 0.000000201 -0.000000141 0.000000357 37 1 -0.000001609 -0.000000061 -0.000000860 38 1 -0.000001580 -0.000000164 -0.000000743 39 1 -0.000001456 -0.000000002 -0.000000619 40 1 0.000000053 -0.000000850 0.000000369 41 1 0.000000268 -0.000000286 -0.000000047 42 1 0.000000549 -0.000000827 0.000000748 43 1 0.000000529 -0.000001516 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004296 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004797 RMS 0.000000473 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= -2.05D-11 DEPred=-2.00D-10 R= 1.02D-01 Trust test= 1.02D-01 RLast= 7.94D-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 --- 0.00074 0.00214 0.00280 0.00587 0.01068 Eigenvalues --- 0.01302 0.01458 0.01526 0.01677 0.01806 Eigenvalues --- 0.01859 0.01889 0.01945 0.02067 0.02097 Eigenvalues --- 0.02119 0.02170 0.02176 0.02206 0.02211 Eigenvalues --- 0.02231 0.02237 0.02240 0.02293 0.02397 Eigenvalues --- 0.02419 0.02459 0.02537 0.02585 0.02605 Eigenvalues --- 0.02849 0.03645 0.03914 0.05230 0.05392 Eigenvalues --- 0.05595 0.05693 0.05853 0.06501 0.07366 Eigenvalues --- 0.08545 0.08606 0.09207 0.10170 0.12539 Eigenvalues --- 0.13097 0.14445 0.15855 0.15873 0.15974 Eigenvalues --- 0.16000 0.16002 0.16010 0.16029 0.16135 Eigenvalues --- 0.16761 0.17793 0.19126 0.20104 0.21104 Eigenvalues --- 0.22037 0.22427 0.22863 0.22920 0.23804 Eigenvalues --- 0.23988 0.24126 0.24378 0.24595 0.25007 Eigenvalues --- 0.25097 0.25680 0.25926 0.26367 0.28173 Eigenvalues --- 0.29407 0.29902 0.30981 0.31827 0.32468 Eigenvalues --- 0.33192 0.33771 0.34462 0.34998 0.35098 Eigenvalues --- 0.35236 0.35324 0.35382 0.35412 0.35475 Eigenvalues --- 0.35518 0.35596 0.35785 0.35796 0.35935 Eigenvalues --- 0.35993 0.36183 0.36648 0.40363 0.42251 Eigenvalues --- 0.42759 0.43261 0.44703 0.46026 0.46641 Eigenvalues --- 0.46938 0.47915 0.48247 0.49480 0.50065 Eigenvalues --- 0.50574 0.51468 0.51939 0.52646 0.53459 Eigenvalues --- 0.55703 0.56369 0.57118 0.58968 0.61151 Eigenvalues --- 0.64963 0.67051 1.36592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-9.83710003D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58116 0.41884 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008895 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 3.29539 0.00000 -0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54080 0.00000 0.00000 -0.00000 0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85481 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53159 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98589 0.00000 0.00001 0.00001 0.00001 2.98590 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 -0.00000 0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 R35 2.04001 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28034 0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15934 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 -0.00000 -0.00000 1.93120 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 0.00000 -0.00000 1.97105 A22 2.00552 0.00000 -0.00000 0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94634 -0.00000 0.00000 -0.00000 0.00000 1.94635 A29 2.08084 0.00000 0.00000 -0.00000 0.00000 2.08084 A30 2.10300 -0.00000 -0.00001 -0.00000 -0.00001 2.10299 A31 2.10047 0.00000 -0.00000 0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 -0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07248 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03337 0.00000 0.00000 0.00000 0.00001 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17258 -0.00000 -0.00000 -0.00000 -0.00001 2.17257 A40 2.13014 -0.00000 -0.00000 -0.00001 -0.00001 2.13013 A41 2.05395 0.00000 -0.00000 -0.00000 -0.00000 2.05394 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11432 A43 2.10717 0.00000 0.00000 0.00000 0.00001 2.10718 A44 2.18920 -0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 0.00000 -0.00000 0.00000 0.00000 2.02652 A46 2.14696 0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93020 -0.00000 -0.00001 -0.00000 -0.00001 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93386 0.00000 0.00000 0.00000 0.00000 1.93386 A53 2.10027 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 0.00000 2.24904 A55 1.99340 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21213 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12027 0.00000 0.00000 0.00000 0.00000 2.12027 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10876 0.00000 0.00000 0.00000 0.00000 2.10876 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A69 2.09538 0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 0.00000 2.07633 A75 2.09805 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14152 -0.00000 -0.00000 -0.00000 -0.00001 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12549 -0.00000 -0.00000 0.00000 -0.00000 3.12549 D3 -0.00800 0.00000 -0.00000 0.00000 0.00000 -0.00800 D4 3.13975 0.00000 -0.00001 0.00000 -0.00001 3.13974 D5 -0.81313 0.00000 -0.00000 0.00001 0.00001 -0.81312 D6 1.73456 -0.00000 -0.00000 0.00000 -0.00000 1.73456 D7 2.95560 0.00000 -0.00000 0.00001 0.00000 2.95561 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13156 0.00000 0.00000 0.00000 0.00001 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00523 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00001 3.13428 D18 -3.12967 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00974 -0.00000 -0.00001 -0.00000 -0.00001 0.00973 D20 -0.87134 -0.00000 -0.00001 -0.00001 -0.00001 -0.87135 D21 -3.02770 -0.00000 -0.00001 -0.00001 -0.00001 -3.02771 D22 1.18532 0.00000 -0.00001 -0.00001 -0.00001 1.18531 D23 2.25167 -0.00000 -0.00000 -0.00001 -0.00001 2.25166 D24 0.09531 0.00000 -0.00000 -0.00000 -0.00001 0.09530 D25 -1.97486 0.00000 -0.00000 -0.00000 -0.00001 -1.97486 D26 -0.00794 0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 0.00000 -3.12562 D28 0.00156 0.00000 -0.00000 0.00000 -0.00000 0.00156 D29 -3.14052 0.00000 0.00000 0.00000 0.00001 -3.14051 D30 1.14929 -0.00000 0.00001 -0.00000 0.00000 1.14930 D31 -1.35164 -0.00000 0.00001 -0.00000 0.00001 -1.35163 D32 -2.66013 -0.00000 0.00000 -0.00000 0.00000 -2.66013 D33 -3.01953 -0.00000 0.00001 -0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 0.00001 -0.00000 0.00001 0.76273 D35 -0.54577 -0.00000 0.00000 -0.00000 0.00000 -0.54577 D36 -0.92430 0.00000 0.00001 -0.00000 0.00001 -0.92430 D37 2.85794 0.00000 0.00001 0.00000 0.00001 2.85796 D38 1.54946 0.00000 0.00001 -0.00000 0.00000 1.54946 D39 -0.03864 0.00000 -0.00000 0.00000 0.00000 -0.03864 D40 -2.56381 -0.00000 -0.00001 -0.00000 -0.00002 -2.56382 D41 2.45076 -0.00000 -0.00001 0.00000 -0.00001 2.45076 D42 -0.07440 -0.00000 -0.00002 -0.00001 -0.00002 -0.07443 D43 0.10019 -0.00000 0.00000 -0.00000 -0.00000 0.10019 D44 2.67302 0.00000 0.00001 0.00000 0.00001 2.67303 D45 -2.36107 0.00000 0.00000 -0.00000 -0.00000 -2.36107 D46 0.21176 0.00000 0.00001 0.00000 0.00001 0.21177 D47 -2.85489 -0.00000 -0.00000 -0.00001 -0.00001 -2.85490 D48 0.30111 -0.00000 -0.00000 -0.00001 -0.00002 0.30110 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25973 D50 2.89627 0.00000 0.00000 -0.00000 -0.00000 2.89627 D51 2.31865 -0.00000 -0.00000 -0.00001 -0.00001 2.31864 D52 -0.80853 -0.00000 -0.00000 -0.00001 -0.00002 -0.80854 D53 0.03501 -0.00000 -0.00000 0.00000 -0.00000 0.03501 D54 3.04464 0.00000 0.00000 0.00001 0.00001 3.04465 D55 -2.51649 -0.00000 -0.00001 -0.00000 -0.00002 -2.51651 D56 0.49314 -0.00000 -0.00001 -0.00000 -0.00001 0.49313 D57 1.19641 -0.00000 -0.00001 0.00000 -0.00001 1.19640 D58 -2.07715 0.00000 -0.00000 0.00001 0.00001 -2.07714 D59 -0.21352 -0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56589 0.00000 0.00000 0.00001 0.00001 -2.56588 D61 2.31374 -0.00000 -0.00000 -0.00001 -0.00001 2.31373 D62 -0.03862 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 -0.00000 0.00000 -0.00000 -0.20372 D65 -0.02272 0.00000 0.00000 0.00000 0.00001 -0.02271 D66 2.92331 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 -0.00000 -0.00000 0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25823 -0.00000 -0.00000 -0.00000 -0.00000 -0.25823 D72 2.69314 -0.00000 -0.00000 -0.00000 -0.00000 2.69314 D73 2.76418 0.00000 0.00001 0.00001 0.00002 2.76420 D74 -0.24085 0.00000 0.00001 0.00000 0.00001 -0.24084 D75 -0.09338 0.00000 -0.00001 -0.00000 -0.00001 -0.09339 D76 3.02129 0.00000 -0.00001 0.00000 -0.00001 3.02128 D77 1.24510 0.00000 -0.00001 -0.00000 -0.00001 1.24509 D78 -1.92341 0.00000 -0.00001 -0.00000 -0.00001 -1.92343 D79 -2.68969 -0.00000 -0.00002 -0.00001 -0.00002 -2.68971 D80 0.42498 -0.00000 -0.00002 -0.00001 -0.00002 0.42496 D81 0.00550 -0.00000 0.00000 -0.00000 0.00000 0.00550 D82 -3.13556 -0.00000 -0.00001 -0.00000 -0.00001 -3.13557 D83 3.14027 -0.00000 0.00002 -0.00000 0.00002 3.14028 D84 -0.00080 0.00000 0.00001 -0.00000 0.00001 -0.00079 D85 -3.13946 0.00000 0.00016 -0.00000 0.00016 -3.13930 D86 0.00212 0.00000 0.00016 -0.00000 0.00016 0.00228 D87 0.00158 0.00000 0.00017 -0.00000 0.00016 0.00174 D88 -3.14002 0.00000 0.00017 -0.00000 0.00017 -3.13986 D89 -3.14140 0.00000 0.00001 0.00000 0.00001 -3.14139 D90 0.00050 0.00000 0.00002 0.00000 0.00002 0.00052 D91 0.00020 -0.00000 0.00001 -0.00000 0.00001 0.00021 D92 -3.14109 0.00000 0.00002 0.00000 0.00002 -3.14107 D93 -3.14152 -0.00000 -0.00001 -0.00000 -0.00001 -3.14152 D94 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00006 D95 0.00007 -0.00000 -0.00001 -0.00000 -0.00001 0.00006 D96 -3.14154 0.00000 -0.00001 0.00000 -0.00001 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14100 -0.00000 -0.00001 0.00000 -0.00001 3.14099 D100 -0.00039 -0.00000 -0.00001 0.00000 -0.00001 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 -0.00000 -0.00001 -0.00000 -0.00001 3.14149 D104 0.00015 -0.00000 -0.00001 -0.00000 -0.00001 0.00015 D105 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000498 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-1.207120D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728768 5.277961 7.316764 2 9 0 -1.125655 7.880264 3.771261 3 9 0 3.832354 9.717975 3.954486 4 8 0 3.138749 5.678181 4.877487 5 1 0 3.377165 5.429827 3.958324 6 7 0 5.322777 7.403097 0.970512 7 7 0 4.498328 5.999989 2.520877 8 7 0 4.998416 7.112439 3.111089 9 7 0 2.015973 7.547913 8.471437 10 7 0 -0.444462 9.372437 15.439555 11 6 0 4.713164 6.224603 1.238949 12 6 0 5.480156 7.934860 2.169691 13 6 0 4.933342 7.261411 4.555614 14 6 0 3.529267 6.988494 5.058583 15 6 0 2.380127 8.044998 4.919153 16 6 0 1.043541 7.521075 4.564311 17 6 0 0.089433 8.349130 4.105185 18 6 0 0.282121 9.779866 4.196087 19 6 0 1.557699 10.217333 4.183307 20 6 0 2.589019 9.396515 4.382449 21 6 0 3.037505 7.616479 6.290596 22 6 0 2.288253 6.928993 7.362200 23 6 0 1.086554 5.483374 8.893691 24 6 0 1.331580 6.744142 9.356562 25 6 0 0.942201 7.293469 10.668441 26 6 0 0.248430 6.521608 11.607202 27 6 0 -0.110351 7.050902 12.833852 28 6 0 0.222814 8.373303 13.143713 29 6 0 0.915680 9.154585 12.215075 30 6 0 1.269345 8.614583 10.990509 31 6 0 -0.146487 8.926210 14.413935 32 1 0 4.420088 5.514116 0.479361 33 1 0 5.925516 8.891635 2.398577 34 1 0 0.837034 6.467173 4.690588 35 1 0 -0.579626 10.399837 4.437161 36 1 0 3.644096 8.421726 6.691002 37 1 0 0.575907 4.668870 9.384820 38 1 0 -0.017418 5.494985 11.384261 39 1 0 -0.647591 6.444895 13.553976 40 1 0 1.173722 10.179444 12.455527 41 1 0 1.805958 9.213388 10.265711 42 1 0 5.276771 8.258784 4.810356 43 1 0 5.594738 6.525125 5.018763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243119 0.000000 3 F 5.953462 5.290804 0.000000 4 O 2.845750 4.925245 4.201542 0.000000 5 H 3.744248 5.129816 4.312241 0.981520 0.000000 6 N 7.596580 7.046571 4.060065 4.796850 4.075073 7 N 5.585009 6.060370 4.040071 2.739640 1.910065 8 N 5.634146 6.207223 2.976548 2.938642 2.485446 9 N 2.562897 5.663209 5.330221 4.203927 5.167913 10 N 9.352401 11.783025 12.260399 11.749222 12.726652 11 C 6.836855 6.576140 4.511498 4.002040 3.132342 12 C 6.901042 6.797407 3.013344 4.231660 3.727864 13 C 4.671972 6.140816 2.758303 2.414701 2.476518 14 C 3.356650 4.911288 2.959892 1.379210 1.913935 15 C 3.718776 3.692600 2.416278 2.485772 2.959120 16 C 3.616226 2.337382 3.602185 2.807887 3.191604 17 C 4.736427 1.344537 3.988221 4.126590 4.399213 18 C 5.665559 2.402248 3.558983 5.044645 5.344031 19 C 5.851941 3.582186 2.340037 4.856491 5.126527 20 C 5.129593 4.058493 1.353651 3.791210 4.066407 21 C 2.869578 4.873246 3.241216 2.400859 3.215012 22 C 1.743845 5.045247 4.666389 2.908896 3.875513 23 C 1.715031 6.072745 7.061658 4.514349 5.441288 24 C 2.543270 6.206799 6.654320 4.946134 5.920542 25 C 3.989323 7.224364 7.701195 6.400713 7.377525 26 C 4.705945 8.070689 9.034674 7.372542 8.335844 27 C 6.079797 9.156923 10.074788 8.703146 9.672934 28 C 6.767745 9.481788 9.963875 9.170433 10.148170 29 C 6.299427 8.780030 8.778481 8.418291 9.386515 30 C 4.984027 7.641517 7.569155 7.034641 8.002325 31 C 8.197325 10.738681 11.218652 10.596523 11.574136 32 H 7.351806 6.869536 5.485832 4.583913 3.632902 33 H 7.406747 7.254387 2.735875 4.923144 4.572857 34 H 3.017650 2.587303 4.481239 2.440354 2.839817 35 H 6.313035 2.662671 4.490377 6.026129 6.370751 36 H 3.734076 5.618593 3.033846 3.327349 4.060818 37 H 2.444777 6.687331 8.098545 5.282321 6.154101 38 H 4.431793 8.054533 9.373150 7.234159 8.165291 39 H 6.775812 9.899007 11.087524 9.497667 10.454930 40 H 7.123166 9.273070 8.919023 9.030470 9.980805 41 H 4.918316 7.249100 6.647740 6.580804 7.521114 42 H 5.268369 6.497234 2.224431 3.351889 3.512472 43 H 4.667114 6.968238 3.799075 2.601760 2.691067 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630786 6.149629 0.000000 10 N 15.700082 14.237164 13.664684 7.611655 0.000000 11 C 1.353711 1.319070 2.091538 7.831659 15.432666 12 C 1.321200 2.197963 1.339657 7.201548 14.603323 13 C 3.608974 2.433223 1.453643 4.891503 12.322231 14 C 4.483403 2.890705 2.442640 3.774994 11.368302 15 C 4.966186 3.797442 3.315750 3.605333 10.973571 16 C 5.589381 4.292422 4.233187 4.026410 11.131605 17 C 6.173253 5.240883 5.159045 4.839179 11.392986 18 C 6.439068 5.905100 5.525923 5.125083 11.274284 19 C 5.693663 5.403421 4.756947 5.071871 11.464102 20 C 4.805046 4.318252 3.555074 4.523885 11.465696 21 C 5.794074 4.354058 3.769415 2.409211 9.945398 22 C 7.091318 5.402397 5.044857 1.299079 8.870277 23 C 9.187366 7.247058 7.169030 2.303137 7.766413 24 C 9.310731 7.570248 7.251707 1.377638 6.860399 25 C 10.641960 8.983425 8.578998 2.458567 5.385952 26 C 11.818003 10.044652 9.751686 3.743064 4.826413 27 C 13.053037 11.344682 10.983415 4.878415 3.505830 28 C 13.233962 11.694327 11.182561 5.072164 2.591220 29 C 12.203705 10.805754 10.184382 4.219818 3.506383 30 C 10.876505 9.433828 8.845771 2.835659 4.827576 31 C 14.593093 13.098928 12.550462 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590075 16.197466 33 H 2.149049 3.226986 2.129020 7.346410 14.521532 34 H 5.902272 4.281470 4.497586 4.105206 11.208171 35 H 7.472381 6.986875 6.609085 5.580859 11.051085 36 H 6.048106 4.897394 4.045267 2.565986 9.703471 37 H 10.040386 8.016918 8.055390 3.346184 7.734631 38 H 11.857687 9.960249 9.809185 4.102893 5.626937 39 H 13.960911 12.182270 11.890202 5.843238 3.488148 40 H 12.523112 11.279101 10.552408 4.848434 3.489155 41 H 10.101777 8.806659 8.111374 2.457098 5.644320 42 H 3.934301 3.309055 2.068598 4.953954 12.122401 43 H 4.151281 2.778006 2.083208 5.076870 12.376269 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481913 2.538733 0.000000 14 C 4.071210 3.612101 1.516208 0.000000 15 C 4.722373 4.145100 2.695381 1.567216 0.000000 16 C 5.119083 5.058555 3.898468 2.589746 1.478807 17 C 5.840190 5.742617 4.984924 3.820047 2.449963 18 C 6.404585 5.876215 5.301484 4.368022 2.816775 19 C 5.879464 4.964877 4.502338 3.883116 2.436575 20 C 4.945160 3.923188 3.175610 2.672038 1.469111 21 C 5.501299 4.801017 2.594308 1.467668 1.580073 22 C 6.623486 6.177553 3.870907 2.617309 2.687450 23 C 8.502752 8.397958 6.064495 4.789602 4.902264 24 C 8.809125 8.383293 6.024065 4.833442 4.741547 25 C 10.211658 9.655733 7.300472 6.185178 5.973838 26 C 11.292597 10.882778 8.498271 7.339365 7.182955 27 C 12.585343 12.073089 9.695998 8.585192 8.356624 28 C 12.903626 12.176249 9.858033 8.844187 8.509122 29 C 11.978357 11.100987 8.853986 7.920743 7.523714 30 C 10.614369 9.797948 7.527538 6.552798 6.198357 31 C 14.300180 13.511602 11.214397 10.236626 9.864644 32 H 1.080583 3.137030 4.464561 4.892507 5.502596 33 H 3.150808 1.079886 2.880078 4.054576 4.431691 34 H 5.195867 5.483394 4.174778 2.766824 2.218763 35 H 7.461553 6.923763 6.344806 5.376470 3.812836 36 H 5.974541 4.904122 2.751067 2.175346 2.208844 37 H 9.267816 9.315387 7.002123 5.728814 5.881804 38 H 11.217758 11.003845 8.617465 7.404306 7.351762 39 H 13.433024 13.014270 10.619983 9.482265 9.289110 40 H 12.408869 11.374619 9.222705 8.393184 7.925163 41 H 9.943194 8.982199 6.796760 5.918963 5.502771 42 H 4.148553 2.668221 1.085169 2.174632 2.906560 43 H 3.892876 3.180832 1.092735 2.117183 3.557198 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411947 1.446512 0.000000 19 C 2.771161 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333050 0.000000 21 C 2.639139 3.742182 4.081587 3.659909 2.647771 22 C 3.118982 4.178486 4.709173 4.631657 3.880469 23 C 4.785144 5.668915 6.416731 6.694779 6.158034 24 C 4.863359 5.629909 6.078444 6.235123 5.775642 25 C 6.109212 6.702086 6.964857 7.140363 6.829971 26 C 7.157754 7.723041 8.095801 8.395641 8.120376 27 C 8.362884 8.826944 9.067098 9.361656 9.176858 28 C 8.660601 9.039544 9.057700 9.245065 9.132668 29 C 7.824250 8.191566 8.068243 8.127172 8.013029 30 C 6.522482 6.990732 6.963955 6.999283 6.783761 31 C 10.020262 10.327584 10.262400 10.451651 10.408405 32 H 5.667078 6.319690 7.009526 6.635716 5.801718 33 H 5.513848 6.104644 5.988982 4.901077 3.914442 34 H 1.081342 2.107930 3.395055 3.852323 3.427164 35 H 3.307281 2.182486 1.088617 2.160072 3.324148 36 H 3.478056 4.396287 4.401365 3.723679 2.718973 37 H 5.620592 6.454108 7.289138 7.668448 7.171259 38 H 7.193218 7.819367 8.373755 8.754159 8.428572 39 H 9.210438 9.666901 9.977800 10.339441 10.163888 40 H 8.327974 8.617072 8.317028 8.281213 8.233507 41 H 5.995929 6.453330 6.283575 6.169698 5.937971 42 H 4.304067 5.235829 5.257143 4.249776 2.949838 43 H 4.681008 5.871116 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890045 2.424739 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539098 1.474586 0.000000 26 C 6.102785 4.727249 3.023826 2.507612 1.399414 27 C 7.283068 5.975545 4.406200 3.776879 2.419857 28 C 7.447179 6.306977 5.211566 4.269196 2.794733 29 C 6.478223 5.512496 4.953643 3.762221 2.420028 30 C 5.119745 4.128440 3.772868 2.484393 1.398605 31 C 8.822802 7.722940 6.621677 5.702905 4.228453 32 H 6.332607 7.343029 9.050654 9.479269 10.912339 33 H 5.011431 6.459040 8.787394 8.609850 9.786634 34 H 2.953473 3.075195 4.323910 4.700277 6.035607 35 H 4.926047 5.369109 6.841668 6.420071 7.127013 36 H 1.084759 2.125340 4.475128 3.907330 4.938950 37 H 4.931742 3.482998 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724303 2.737106 2.160512 39 H 8.228562 6.869616 5.064587 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725781 4.038933 2.673717 2.143445 42 H 2.760069 4.148674 6.475681 6.206985 7.351020 43 H 3.057458 4.072794 6.035232 6.085966 7.359029 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783267 2.406185 1.384284 0.000000 31 C 3.716964 2.452499 1.433720 2.452619 3.717733 32 H 11.926718 13.248398 13.644701 12.777358 11.402820 33 H 11.074525 12.194874 12.175689 11.024120 9.776399 34 H 6.941827 8.218943 8.687112 7.990387 6.669878 35 H 8.193645 9.052072 8.975232 8.017639 7.039332 36 H 6.269770 7.328686 7.303765 6.204573 4.915526 37 H 2.911849 4.247452 5.289308 5.314831 4.315988 38 H 1.083666 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155153 3.402777 3.866983 40 H 3.867245 3.402903 2.154058 1.083853 2.145742 41 H 3.386912 3.865738 3.390424 2.143845 1.082521 42 H 8.631287 9.739433 9.746816 8.640106 7.374303 43 H 8.484724 9.690206 9.914037 8.977446 7.663981 31 32 33 34 35 31 C 0.000000 32 H 15.055509 0.000000 33 H 13.462512 4.166214 0.000000 34 H 10.077582 5.610795 6.084733 0.000000 35 H 10.094315 8.033156 6.981931 4.187720 0.000000 36 H 8.617814 6.902235 4.883708 3.962516 5.180014 37 H 6.628635 9.736496 9.760002 5.033676 7.658888 38 H 4.579181 11.773218 11.295938 6.817660 8.522666 39 H 2.673493 14.053230 13.177071 8.986894 9.937932 40 H 2.673744 13.256422 11.197332 8.613280 8.210785 41 H 4.593721 10.783827 8.886286 6.289873 6.408640 42 H 11.049249 5.198522 2.576441 4.789100 6.246661 43 H 11.269256 4.796677 3.546147 4.769361 7.312621 36 37 38 39 40 36 H 0.000000 37 H 5.545662 0.000000 38 H 6.633188 2.243271 0.000000 39 H 8.332278 4.693941 2.450941 0.000000 40 H 6.513223 6.336643 4.950816 4.297747 0.000000 41 H 4.096831 4.789743 4.289799 4.949459 2.475536 42 H 2.495798 7.477387 8.881624 10.716303 8.886652 43 H 3.193506 6.906286 8.548511 10.574638 9.391745 41 42 43 41 H 0.000000 42 H 6.535955 0.000000 43 H 7.008000 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200897 0.0637567 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3185349672 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000123 0.000093 -0.000061 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3307 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3307 319. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001164 -0.000000184 -0.000000462 2 9 0.000000527 0.000001842 -0.000000460 3 9 0.000001394 0.000000003 0.000000576 4 8 -0.000000422 0.000000233 -0.000000580 5 1 -0.000000311 -0.000000045 0.000000088 6 7 0.000001041 0.000000137 -0.000000045 7 7 0.000000268 0.000000047 -0.000000104 8 7 0.000000490 -0.000000213 0.000000313 9 7 -0.000000525 -0.000000274 -0.000000155 10 7 -0.000000300 -0.000001152 -0.000001342 11 6 -0.000000038 -0.000000581 0.000000677 12 6 0.000000876 -0.000000815 0.000001054 13 6 -0.000000107 -0.000000574 0.000000289 14 6 -0.000000725 -0.000000533 0.000000064 15 6 0.000001081 0.000000495 -0.000000296 16 6 0.000000002 0.000001235 -0.000000125 17 6 0.000000964 0.000001098 -0.000000134 18 6 0.000001530 0.000001254 0.000000145 19 6 0.000001461 0.000000995 0.000000247 20 6 0.000000799 0.000000070 0.000000571 21 6 0.000000592 -0.000000444 0.000000576 22 6 -0.000000372 0.000000002 0.000000002 23 6 -0.000000821 0.000000325 -0.000000826 24 6 -0.000000811 -0.000000042 -0.000000092 25 6 -0.000000673 -0.000000013 -0.000000238 26 6 -0.000000970 0.000000030 -0.000000862 27 6 -0.000001135 0.000000239 -0.000000180 28 6 -0.000000826 -0.000000688 -0.000000079 29 6 -0.000000247 -0.000000295 0.000000310 30 6 -0.000000335 -0.000000964 -0.000000150 31 6 -0.000000890 0.000000336 0.000001128 32 1 0.000000200 0.000000321 -0.000000171 33 1 0.000001192 -0.000000671 0.000000878 34 1 -0.000000069 0.000000847 -0.000000502 35 1 0.000001594 0.000001653 0.000000147 36 1 0.000000438 -0.000000531 0.000000451 37 1 -0.000001606 0.000000132 -0.000000791 38 1 -0.000001607 -0.000000007 -0.000000744 39 1 -0.000001521 -0.000000059 -0.000000667 40 1 0.000000175 -0.000000678 0.000000338 41 1 0.000000196 -0.000000420 0.000000176 42 1 0.000000607 -0.000000916 0.000000662 43 1 0.000000046 -0.000001195 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001842 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001447 RMS 0.000000142 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 27 28 DE= -1.34D-10 DEPred=-1.21D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.35D-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 --- 0.00083 0.00209 0.00305 0.00625 0.01031 Eigenvalues --- 0.01284 0.01456 0.01528 0.01584 0.01806 Eigenvalues --- 0.01859 0.01890 0.01952 0.02064 0.02097 Eigenvalues --- 0.02119 0.02170 0.02177 0.02206 0.02211 Eigenvalues --- 0.02224 0.02233 0.02238 0.02244 0.02382 Eigenvalues --- 0.02422 0.02462 0.02537 0.02582 0.02606 Eigenvalues --- 0.02851 0.03668 0.04110 0.05313 0.05365 Eigenvalues --- 0.05606 0.05698 0.05892 0.06532 0.07395 Eigenvalues --- 0.08418 0.08691 0.09178 0.09952 0.12443 Eigenvalues --- 0.12981 0.14658 0.15740 0.15866 0.15973 Eigenvalues --- 0.15996 0.16001 0.16004 0.16011 0.16117 Eigenvalues --- 0.16507 0.17752 0.19047 0.20074 0.21114 Eigenvalues --- 0.21986 0.22263 0.22856 0.22927 0.23827 Eigenvalues --- 0.23991 0.24152 0.24330 0.24388 0.24994 Eigenvalues --- 0.25068 0.25674 0.25944 0.26412 0.27662 Eigenvalues --- 0.29138 0.29997 0.30635 0.31648 0.32505 Eigenvalues --- 0.33211 0.33679 0.34398 0.34999 0.35104 Eigenvalues --- 0.35268 0.35324 0.35389 0.35414 0.35476 Eigenvalues --- 0.35496 0.35611 0.35724 0.35806 0.35842 Eigenvalues --- 0.35984 0.36184 0.36672 0.40432 0.42248 Eigenvalues --- 0.42758 0.43298 0.44304 0.46036 0.46310 Eigenvalues --- 0.46928 0.47620 0.48169 0.49216 0.49935 Eigenvalues --- 0.50496 0.50993 0.52019 0.52033 0.53285 Eigenvalues --- 0.54840 0.56378 0.56463 0.58735 0.60844 Eigenvalues --- 0.64978 0.67290 1.35442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.23762772D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93190 0.06810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 -0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 -0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 -0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98590 0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 -0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 -0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 -0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 -0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 -0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93120 0.00000 0.00000 0.00000 0.00000 1.93120 A16 1.88946 0.00000 -0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 -0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97105 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 0.00000 -0.00000 2.03223 A27 2.15126 0.00000 -0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08084 -0.00000 -0.00000 -0.00000 -0.00000 2.08084 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 0.00000 2.10770 A35 2.07249 0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05394 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 0.00000 -0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 -0.00000 0.00000 0.00000 2.02652 A46 2.14696 0.00000 -0.00000 -0.00000 -0.00000 2.14696 A47 1.93019 -0.00000 0.00000 -0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93386 0.00000 -0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12027 0.00000 -0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10876 0.00000 -0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09393 0.00000 -0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 -0.00000 0.00934 D2 3.12549 -0.00000 0.00000 -0.00000 -0.00000 3.12548 D3 -0.00800 0.00000 -0.00000 0.00000 0.00000 -0.00799 D4 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81312 0.00000 -0.00000 0.00001 0.00001 -0.81312 D6 1.73456 0.00000 0.00000 0.00001 0.00001 1.73456 D7 2.95561 0.00000 -0.00000 0.00001 0.00001 2.95562 D8 -0.00823 0.00000 -0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 -0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 -0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 -0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 -0.00000 0.00972 D20 -0.87135 -0.00000 0.00000 -0.00000 -0.00000 -0.87136 D21 -3.02771 -0.00000 0.00000 -0.00000 -0.00000 -3.02771 D22 1.18531 0.00000 0.00000 -0.00000 -0.00000 1.18531 D23 2.25166 -0.00000 0.00000 0.00000 0.00000 2.25166 D24 0.09530 -0.00000 0.00000 0.00000 0.00000 0.09531 D25 -1.97486 0.00000 0.00000 0.00000 0.00000 -1.97486 D26 -0.00793 0.00000 -0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 -0.00000 0.00000 0.00000 -3.12562 D28 0.00156 -0.00000 0.00000 -0.00000 0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14930 -0.00000 -0.00000 -0.00000 -0.00000 1.14930 D31 -1.35163 -0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66013 -0.00000 -0.00000 -0.00000 -0.00000 -2.66013 D33 -3.01953 0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76273 0.00000 -0.00000 -0.00000 -0.00000 0.76273 D35 -0.54577 -0.00000 -0.00000 -0.00000 -0.00000 -0.54577 D36 -0.92430 0.00000 -0.00000 -0.00000 -0.00000 -0.92430 D37 2.85796 0.00000 -0.00000 -0.00000 -0.00000 2.85795 D38 1.54946 0.00000 -0.00000 -0.00000 -0.00000 1.54946 D39 -0.03864 0.00000 -0.00000 0.00001 0.00001 -0.03863 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45076 0.00000 0.00000 0.00000 0.00001 2.45076 D42 -0.07443 0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10019 -0.00000 0.00000 -0.00000 -0.00000 0.10019 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36107 -0.00000 0.00000 -0.00000 -0.00000 -2.36107 D46 0.21177 0.00000 -0.00000 0.00000 -0.00000 0.21177 D47 -2.85490 -0.00000 0.00000 -0.00001 -0.00000 -2.85491 D48 0.30110 -0.00000 0.00000 -0.00001 -0.00001 0.30109 D49 -0.25973 0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89627 0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31864 -0.00000 0.00000 -0.00000 -0.00000 2.31864 D52 -0.80854 -0.00000 0.00000 -0.00001 -0.00000 -0.80855 D53 0.03501 -0.00000 0.00000 0.00000 0.00000 0.03501 D54 3.04465 -0.00000 -0.00000 0.00000 0.00000 3.04465 D55 -2.51651 -0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49313 -0.00000 0.00000 0.00000 0.00000 0.49313 D57 1.19640 0.00000 0.00000 0.00001 0.00001 1.19641 D58 -2.07714 0.00000 -0.00000 0.00001 0.00001 -2.07714 D59 -0.21352 0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 0.00000 0.00000 -2.56588 D61 2.31373 -0.00000 0.00000 -0.00000 -0.00000 2.31373 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 -0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 0.00000 0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84763 D68 0.47167 0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25823 -0.00000 0.00000 -0.00000 -0.00000 -0.25823 D72 2.69314 -0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09339 0.00000 0.00000 0.00002 0.00002 -0.09337 D76 3.02128 0.00000 0.00000 0.00002 0.00002 3.02130 D77 1.24509 0.00000 0.00000 0.00002 0.00002 1.24511 D78 -1.92343 0.00000 0.00000 0.00002 0.00002 -1.92341 D79 -2.68971 0.00000 0.00000 0.00002 0.00002 -2.68969 D80 0.42496 0.00000 0.00000 0.00002 0.00002 0.42498 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 0.00000 -0.00000 3.14028 D84 -0.00079 0.00000 -0.00000 0.00000 -0.00000 -0.00079 D85 -3.13930 -0.00000 -0.00001 0.00000 -0.00001 -3.13931 D86 0.00228 -0.00000 -0.00001 0.00000 -0.00001 0.00227 D87 0.00174 -0.00000 -0.00001 0.00000 -0.00001 0.00173 D88 -3.13986 -0.00000 -0.00001 0.00000 -0.00001 -3.13986 D89 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 -0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000087 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.583939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728798 5.277948 7.316773 2 9 0 -1.125660 7.880278 3.771300 3 9 0 3.832356 9.717974 3.954481 4 8 0 3.138749 5.678179 4.877479 5 1 0 3.377165 5.429826 3.958317 6 7 0 5.322768 7.403096 0.970501 7 7 0 4.498323 5.999988 2.520868 8 7 0 4.998411 7.112437 3.111080 9 7 0 2.015977 7.547910 8.471435 10 7 0 -0.444496 9.372449 15.439535 11 6 0 4.713155 6.224602 1.238940 12 6 0 5.480149 7.934858 2.169681 13 6 0 4.933343 7.261407 4.555605 14 6 0 3.529270 6.988490 5.058579 15 6 0 2.380133 8.044998 4.919159 16 6 0 1.043543 7.521080 4.564327 17 6 0 0.089433 8.349140 4.105214 18 6 0 0.282125 9.779875 4.196120 19 6 0 1.557705 10.217338 4.183328 20 6 0 2.589025 9.396516 4.382457 21 6 0 3.037518 7.616472 6.290597 22 6 0 2.288267 6.928986 7.362202 23 6 0 1.086580 5.483363 8.893698 24 6 0 1.331590 6.744137 9.356562 25 6 0 0.942202 7.293467 10.668437 26 6 0 0.248427 6.521608 11.607197 27 6 0 -0.110362 7.050906 12.833843 28 6 0 0.222798 8.373310 13.143701 29 6 0 0.915668 9.154589 12.215064 30 6 0 1.269341 8.614583 10.990502 31 6 0 -0.146512 8.926221 14.413919 32 1 0 4.420077 5.514116 0.479352 33 1 0 5.925508 8.891634 2.398567 34 1 0 0.837035 6.467177 4.690600 35 1 0 -0.579616 10.399847 4.437208 36 1 0 3.644113 8.421717 6.691003 37 1 0 0.575941 4.668856 9.384830 38 1 0 -0.017418 5.494984 11.384258 39 1 0 -0.647605 6.444901 13.553966 40 1 0 1.173705 10.179449 12.455513 41 1 0 1.805957 9.213386 10.265705 42 1 0 5.276773 8.258780 4.810347 43 1 0 5.594741 6.525120 5.018750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243132 0.000000 3 F 5.953469 5.290803 0.000000 4 O 2.845751 4.925246 4.201543 0.000000 5 H 3.744250 5.129826 4.312242 0.981520 0.000000 6 N 7.596581 7.046587 4.060064 4.796849 4.075071 7 N 5.585008 6.060384 4.040072 2.739638 1.910062 8 N 5.634144 6.207231 2.976547 2.938641 2.485444 9 N 2.562897 5.663180 5.330223 4.203930 5.167915 10 N 9.352401 11.782965 12.260396 11.749225 12.726655 11 C 6.836856 6.576159 4.511498 4.002037 3.132339 12 C 6.901041 6.797416 3.013343 4.231658 3.727861 13 C 4.671966 6.140818 2.758304 2.414701 2.476516 14 C 3.356649 4.911287 2.959895 1.379209 1.913935 15 C 3.718785 3.692600 2.416279 2.485773 2.959124 16 C 3.616238 2.337382 3.602185 2.807888 3.191612 17 C 4.736439 1.344537 3.988220 4.126591 4.399222 18 C 5.665570 2.402249 3.558983 5.044646 5.344038 19 C 5.851951 3.582187 2.340037 4.856492 5.126533 20 C 5.129601 4.058493 1.353651 3.791210 4.066410 21 C 2.869579 4.873243 3.241221 2.400860 3.215014 22 C 1.743845 5.045238 4.666393 2.908897 3.875515 23 C 1.715031 6.072739 7.061662 4.514350 5.441289 24 C 2.543270 6.206774 6.654323 4.946137 5.920544 25 C 3.989323 7.224326 7.701196 6.400716 7.377528 26 C 4.705946 8.070649 9.034675 7.372545 8.335847 27 C 6.079799 9.156876 10.074788 8.703150 9.672937 28 C 6.767746 9.481736 9.963874 9.170437 10.148172 29 C 6.299427 8.779979 8.778480 8.418293 9.386517 30 C 4.984027 7.641473 7.569155 7.034643 8.002327 31 C 8.197326 10.738624 11.218649 10.596527 11.574139 32 H 7.351808 6.869559 5.485833 4.583911 3.632900 33 H 7.406743 7.254391 2.735871 4.923142 4.572853 34 H 3.017664 2.587303 4.481238 2.440354 2.839823 35 H 6.313045 2.662672 4.490376 6.026129 6.370758 36 H 3.734073 5.618590 3.033854 3.327350 4.060819 37 H 2.444776 6.687330 8.098550 5.282321 6.154102 38 H 4.431795 8.054499 9.373152 7.234163 8.165295 39 H 6.775814 9.898959 11.087523 9.497671 10.454934 40 H 7.123166 9.273016 8.919021 9.030472 9.980807 41 H 4.918315 7.249058 6.647740 6.580805 7.521115 42 H 5.268364 6.497232 2.224431 3.351888 3.512471 43 H 4.667105 6.968240 3.799077 2.601762 2.691066 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630788 6.149630 0.000000 10 N 15.700083 14.237166 13.664688 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831660 15.432667 12 C 1.321201 2.197962 1.339657 7.201550 14.603326 13 C 3.608974 2.433223 1.453643 4.891506 12.322240 14 C 4.483404 2.890705 2.442640 3.774995 11.368303 15 C 4.966189 3.797445 3.315750 3.605325 10.973558 16 C 5.589389 4.292430 4.233190 4.026393 11.131576 17 C 6.173266 5.240895 5.159051 4.839155 11.392940 18 C 6.439081 5.905111 5.525928 5.125058 11.274234 19 C 5.693672 5.403429 4.756951 5.071856 11.464068 20 C 4.805051 4.318256 3.555075 4.523878 11.465680 21 C 5.794076 4.354059 3.769414 2.409211 9.945398 22 C 7.091320 5.402397 5.044856 1.299079 8.870277 23 C 9.187366 7.247057 7.169028 2.303136 7.766413 24 C 9.310733 7.570249 7.251708 1.377638 6.860399 25 C 10.641961 8.983427 8.579000 2.458567 5.385952 26 C 11.818005 10.044653 9.751688 3.743064 4.826412 27 C 13.053039 11.344684 10.983418 4.878416 3.505829 28 C 13.233963 11.694329 11.182565 5.072164 2.591219 29 C 12.203706 10.805756 10.184385 4.219818 3.506383 30 C 10.876506 9.433829 8.845773 2.835658 4.827576 31 C 14.593094 13.098930 12.550466 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590076 16.197465 33 H 2.149050 3.226985 2.129019 7.346410 14.521535 34 H 5.902277 4.281475 4.497587 4.105192 11.208146 35 H 7.472396 6.986887 6.609090 5.580828 11.051019 36 H 6.048108 4.897394 4.045267 2.565989 9.703475 37 H 10.040386 8.016917 8.055387 3.346183 7.734632 38 H 11.857689 9.960252 9.809188 4.102894 5.626936 39 H 13.960913 12.182273 11.890205 5.843238 3.488146 40 H 12.523113 11.279102 10.552411 4.848433 3.489156 41 H 10.101778 8.806660 8.111375 2.457097 5.644321 42 H 3.934302 3.309054 2.068598 4.953957 12.122409 43 H 4.151280 2.778004 2.083208 5.076878 12.376285 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538733 0.000000 14 C 4.071210 3.612101 1.516208 0.000000 15 C 4.722377 4.145100 2.695378 1.567215 0.000000 16 C 5.119093 5.058559 3.898468 2.589745 1.478807 17 C 5.840205 5.742625 4.984925 3.820046 2.449963 18 C 6.404600 5.876222 5.301484 4.368022 2.816775 19 C 5.879475 4.964882 4.502338 3.883117 2.436575 20 C 4.945166 3.923190 3.175610 2.672039 1.469111 21 C 5.501300 4.801017 2.594306 1.467668 1.580073 22 C 6.623487 6.177553 3.870907 2.617309 2.687449 23 C 8.502752 8.397956 6.064493 4.789600 4.902266 24 C 8.809125 8.383294 6.024067 4.833442 4.741543 25 C 10.211658 9.655734 7.300476 6.185179 5.973830 26 C 11.292597 10.882780 8.498275 7.339366 7.182947 27 C 12.585344 12.073092 9.696004 8.585193 8.356615 28 C 12.903626 12.176251 9.858040 8.844188 8.509111 29 C 11.978357 11.100989 8.853992 7.920744 7.523702 30 C 10.614369 9.797950 7.527543 6.552798 6.198346 31 C 14.300181 13.511605 11.214405 10.236628 9.864631 32 H 1.080583 3.137030 4.464561 4.892508 5.502601 33 H 3.150809 1.079886 2.880077 4.054575 4.431688 34 H 5.195874 5.483395 4.174776 2.766822 2.218763 35 H 7.461569 6.923771 6.344804 5.376468 3.812835 36 H 5.974542 4.904122 2.751065 2.175347 2.208845 37 H 9.267815 9.315385 7.002120 5.728813 5.881807 38 H 11.217760 11.003847 8.617470 7.404307 7.351757 39 H 13.433025 13.014273 10.619989 9.482266 9.289102 40 H 12.408869 11.374621 9.222711 8.393184 7.925149 41 H 9.943194 8.982200 6.796764 5.918963 5.502759 42 H 4.148553 2.668222 1.085169 2.174631 2.906555 43 H 3.892874 3.180831 1.092735 2.117184 3.557197 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639137 3.742179 4.081584 3.659909 2.647773 22 C 3.118977 4.178478 4.709166 4.631654 3.880469 23 C 4.785143 5.668911 6.416727 6.694779 6.158035 24 C 4.863346 5.629889 6.078424 6.235111 5.775637 25 C 6.109192 6.702056 6.964826 7.140343 6.829962 26 C 7.157735 7.723011 8.095770 8.395621 8.120367 27 C 8.362862 8.826908 9.067060 9.361632 9.176846 28 C 8.660576 9.039503 9.057656 9.245037 9.132654 29 C 7.824224 8.191525 8.068198 8.127142 8.013014 30 C 6.522458 6.990696 6.963916 6.999257 6.783749 31 C 10.020235 10.327540 10.262351 10.451619 10.408389 32 H 5.667090 6.319709 7.009544 6.635730 5.801725 33 H 5.513848 6.104647 5.988984 4.901077 3.914440 34 H 1.081342 2.107930 3.395055 3.852323 3.427163 35 H 3.307280 2.182486 1.088617 2.160071 3.324148 36 H 3.478055 4.396285 4.401363 3.723680 2.718976 37 H 5.620594 6.454109 7.289139 7.668451 7.171263 38 H 7.193202 7.819341 8.373729 8.754144 8.428565 39 H 9.210416 9.666865 9.977762 10.339417 10.163877 40 H 8.327946 8.617028 8.316979 8.281180 8.233490 41 H 5.995905 6.453295 6.283536 6.169672 5.937957 42 H 4.304064 5.235826 5.257139 4.249773 2.949835 43 H 4.681009 5.871117 6.284428 5.534263 4.205248 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447179 6.306977 5.211568 4.269197 2.794733 29 C 6.478222 5.512496 4.953644 3.762221 2.420028 30 C 5.119744 4.128439 3.772868 2.484392 1.398604 31 C 8.822802 7.722940 6.621679 5.702906 4.228453 32 H 6.332609 7.343031 9.050655 9.479270 10.912340 33 H 5.011429 6.459039 8.787391 8.609850 9.786634 34 H 2.953472 3.075191 4.323910 4.700266 6.035590 35 H 4.926042 5.369099 6.841661 6.420045 7.126973 36 H 1.084759 2.125340 4.475126 3.907332 4.938952 37 H 4.931742 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064589 4.650264 3.402033 40 H 6.931727 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143444 42 H 2.760065 4.148672 6.475678 6.206986 7.351023 43 H 3.057456 4.072794 6.035230 6.085971 7.359038 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452619 3.717733 32 H 11.926719 13.248398 13.644701 12.777358 11.402820 33 H 11.074526 12.194875 12.175691 11.024121 9.776400 34 H 6.941811 8.218924 8.687091 7.990365 6.669858 35 H 8.193603 9.052022 8.975174 8.017580 7.039281 36 H 6.269773 7.328689 7.303769 6.204576 4.915529 37 H 2.911850 4.247454 5.289310 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631291 9.739439 9.746823 8.640112 7.374308 43 H 8.484735 9.690219 9.914051 8.977460 7.663992 31 32 33 34 35 31 C 0.000000 32 H 15.055509 0.000000 33 H 13.462514 4.166214 0.000000 34 H 10.077559 5.610804 6.084731 0.000000 35 H 10.094252 8.033177 6.981934 4.187720 0.000000 36 H 8.617818 6.902237 4.883707 3.962515 5.180008 37 H 6.628637 9.736497 9.759999 5.033679 7.658886 38 H 4.579181 11.773219 11.295939 6.817647 8.522632 39 H 2.673493 14.053231 13.177072 8.986875 9.937883 40 H 2.673744 13.256421 11.197332 8.613257 8.210721 41 H 4.593721 10.783827 8.886286 6.289854 6.408590 42 H 11.049257 5.198522 2.576440 4.789097 6.246655 43 H 11.269271 4.796675 3.546146 4.769361 7.312619 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633190 2.243273 0.000000 39 H 8.332281 4.693943 2.450941 0.000000 40 H 6.513226 6.336644 4.950816 4.297746 0.000000 41 H 4.096834 4.789742 4.289798 4.949459 2.475537 42 H 2.495795 7.477383 8.881628 10.716309 8.886658 43 H 3.193503 6.906282 8.548521 10.574651 9.391759 41 42 43 41 H 0.000000 42 H 6.535959 0.000000 43 H 7.008010 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200901 0.0637568 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3188630053 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000015 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2335 1821. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001028 0.000000216 -0.000000516 2 9 0.000000478 0.000001885 -0.000000543 3 9 0.000001344 -0.000000073 0.000000675 4 8 -0.000000671 0.000000110 -0.000000012 5 1 -0.000000261 -0.000000032 -0.000000274 6 7 0.000000800 -0.000000304 0.000000624 7 7 0.000000077 -0.000000351 -0.000000051 8 7 0.000000530 -0.000000191 0.000000461 9 7 -0.000000205 -0.000000365 -0.000000205 10 7 -0.000000456 -0.000000753 -0.000000524 11 6 0.000000316 0.000000020 0.000000012 12 6 0.000000929 -0.000000496 0.000000495 13 6 0.000000159 -0.000000687 0.000000490 14 6 -0.000000260 -0.000000217 0.000000048 15 6 0.000000596 0.000000401 -0.000000151 16 6 0.000000318 0.000000828 -0.000000067 17 6 0.000000897 0.000001519 -0.000000121 18 6 0.000001271 0.000001109 0.000000092 19 6 0.000001577 0.000000736 0.000000405 20 6 0.000001078 0.000000303 0.000000424 21 6 0.000000316 -0.000000466 0.000000561 22 6 -0.000000383 0.000000108 -0.000000202 23 6 -0.000001196 0.000000027 -0.000000524 24 6 -0.000000777 -0.000000094 -0.000000263 25 6 -0.000000755 -0.000000207 -0.000000200 26 6 -0.000001232 -0.000000055 -0.000000463 27 6 -0.000001110 -0.000000213 -0.000000597 28 6 -0.000000647 -0.000000449 -0.000000228 29 6 -0.000000141 -0.000000497 -0.000000000 30 6 -0.000000209 -0.000000320 0.000000109 31 6 -0.000000796 -0.000000070 0.000000451 32 1 0.000000188 0.000000286 -0.000000038 33 1 0.000001235 -0.000000718 0.000000809 34 1 -0.000000072 0.000000949 -0.000000418 35 1 0.000001543 0.000001662 0.000000054 36 1 0.000000430 -0.000000641 0.000000301 37 1 -0.000001635 0.000000155 -0.000000771 38 1 -0.000001577 0.000000055 -0.000000732 39 1 -0.000001519 -0.000000103 -0.000000635 40 1 0.000000195 -0.000000600 0.000000326 41 1 0.000000117 -0.000000451 0.000000252 42 1 0.000000648 -0.000000928 0.000000606 43 1 -0.000000114 -0.000001087 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 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 0.000000528 RMS 0.000000075 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 27 29 DE= -1.46D-11 DEPred=-1.58D-11 R= 9.19D-01 Trust test= 9.19D-01 RLast= 5.66D-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 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00066 0.00219 0.00328 0.00551 0.01047 Eigenvalues --- 0.01269 0.01437 0.01510 0.01539 0.01814 Eigenvalues --- 0.01859 0.01902 0.01942 0.02062 0.02103 Eigenvalues --- 0.02121 0.02170 0.02177 0.02197 0.02210 Eigenvalues --- 0.02227 0.02235 0.02241 0.02248 0.02373 Eigenvalues --- 0.02442 0.02501 0.02542 0.02589 0.02604 Eigenvalues --- 0.02880 0.03639 0.04149 0.05272 0.05432 Eigenvalues --- 0.05624 0.05692 0.05890 0.06539 0.07416 Eigenvalues --- 0.08166 0.08619 0.09159 0.10018 0.12498 Eigenvalues --- 0.12903 0.14665 0.15707 0.15870 0.15976 Eigenvalues --- 0.15981 0.16001 0.16003 0.16011 0.16122 Eigenvalues --- 0.16421 0.17782 0.19072 0.20120 0.21109 Eigenvalues --- 0.21976 0.22198 0.22840 0.22936 0.23839 Eigenvalues --- 0.23999 0.24141 0.24364 0.24414 0.24985 Eigenvalues --- 0.25071 0.25685 0.25893 0.26441 0.27945 Eigenvalues --- 0.29114 0.30000 0.30789 0.31753 0.32476 Eigenvalues --- 0.33229 0.33735 0.34386 0.35005 0.35091 Eigenvalues --- 0.35267 0.35332 0.35389 0.35414 0.35476 Eigenvalues --- 0.35501 0.35613 0.35726 0.35800 0.35882 Eigenvalues --- 0.35987 0.36215 0.36694 0.40436 0.42251 Eigenvalues --- 0.42759 0.43801 0.43983 0.46027 0.46289 Eigenvalues --- 0.46930 0.47847 0.48228 0.49358 0.49951 Eigenvalues --- 0.50490 0.51138 0.52037 0.52336 0.53621 Eigenvalues --- 0.54823 0.56374 0.56979 0.58707 0.60754 Eigenvalues --- 0.65001 0.67356 1.31718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.08523728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.55462705D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 -0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93120 0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08084 -0.00000 0.00000 0.00000 0.00000 2.08084 A30 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 -0.00000 2.05394 A42 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14696 -0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00800 D4 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D5 -0.81312 0.00000 0.00000 0.00001 0.00001 -0.81310 D6 1.73456 0.00000 0.00000 0.00001 0.00001 1.73458 D7 2.95562 0.00000 0.00000 0.00001 0.00001 2.95563 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00972 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87136 -0.00000 0.00000 -0.00002 -0.00002 -0.87137 D21 -3.02771 -0.00000 0.00000 -0.00002 -0.00002 -3.02773 D22 1.18531 -0.00000 0.00000 -0.00002 -0.00002 1.18529 D23 2.25166 -0.00000 0.00000 -0.00002 -0.00002 2.25164 D24 0.09531 -0.00000 0.00000 -0.00002 -0.00002 0.09529 D25 -1.97486 0.00000 0.00000 -0.00002 -0.00002 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D29 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D30 1.14930 0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66013 -0.00000 0.00000 -0.00000 -0.00000 -2.66013 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76273 0.00000 0.00000 -0.00000 -0.00000 0.76273 D35 -0.54577 -0.00000 0.00000 -0.00000 -0.00000 -0.54577 D36 -0.92430 0.00000 0.00000 -0.00000 -0.00000 -0.92430 D37 2.85795 -0.00000 0.00000 -0.00000 -0.00000 2.85795 D38 1.54946 -0.00000 0.00000 -0.00000 -0.00000 1.54946 D39 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45076 0.00000 0.00000 -0.00000 -0.00000 2.45076 D42 -0.07442 0.00000 0.00000 -0.00000 -0.00000 -0.07443 D43 0.10019 -0.00000 0.00000 0.00000 0.00000 0.10019 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36107 -0.00000 0.00000 0.00000 0.00000 -2.36107 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85491 -0.00000 0.00000 0.00000 0.00000 -2.85491 D48 0.30109 -0.00000 0.00000 -0.00000 -0.00000 0.30109 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25973 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89627 D51 2.31864 0.00000 0.00000 0.00000 0.00000 2.31864 D52 -0.80855 0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03501 -0.00000 0.00000 -0.00000 -0.00000 0.03501 D54 3.04465 -0.00000 0.00000 -0.00000 -0.00000 3.04465 D55 -2.51650 -0.00000 0.00000 -0.00001 -0.00001 -2.51651 D56 0.49313 -0.00000 0.00000 -0.00000 -0.00000 0.49313 D57 1.19641 -0.00000 0.00000 -0.00001 -0.00001 1.19640 D58 -2.07714 -0.00000 0.00000 -0.00000 -0.00000 -2.07714 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31373 -0.00000 0.00000 -0.00000 -0.00000 2.31373 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25823 0.00000 0.00000 0.00000 0.00000 -0.25823 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09337 -0.00000 0.00000 -0.00002 -0.00002 -0.09339 D76 3.02130 -0.00000 0.00000 -0.00002 -0.00002 3.02128 D77 1.24511 -0.00000 0.00000 -0.00002 -0.00002 1.24509 D78 -1.92341 -0.00000 0.00000 -0.00002 -0.00002 -1.92343 D79 -2.68969 -0.00000 0.00000 -0.00002 -0.00002 -2.68971 D80 0.42498 -0.00000 0.00000 -0.00002 -0.00002 0.42496 D81 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14029 D84 -0.00079 0.00000 0.00000 0.00001 0.00001 -0.00078 D85 -3.13931 0.00000 0.00000 0.00005 0.00005 -3.13927 D86 0.00227 0.00000 0.00000 0.00004 0.00004 0.00232 D87 0.00173 0.00000 0.00000 0.00005 0.00005 0.00178 D88 -3.13986 -0.00000 0.00000 0.00004 0.00004 -3.13982 D89 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00001 0.00001 -3.14106 D93 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00001 -0.00001 3.14098 D100 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000163 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.544160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728743 5.277965 7.316754 2 9 0 -1.125653 7.880288 3.771246 3 9 0 3.832363 9.717980 3.954496 4 8 0 3.138734 5.678183 4.877479 5 1 0 3.377169 5.429823 3.958323 6 7 0 5.322783 7.403087 0.970518 7 7 0 4.498351 5.999972 2.520886 8 7 0 4.998419 7.112431 3.111096 9 7 0 2.015958 7.547914 8.471431 10 7 0 -0.444433 9.372426 15.439568 11 6 0 4.713187 6.224585 1.238958 12 6 0 5.480150 7.934856 2.169697 13 6 0 4.933336 7.261405 4.555620 14 6 0 3.529258 6.988493 5.058581 15 6 0 2.380125 8.045003 4.919148 16 6 0 1.043538 7.521088 4.564302 17 6 0 0.089435 8.349148 4.105176 18 6 0 0.282129 9.779883 4.196083 19 6 0 1.557709 10.217346 4.183307 20 6 0 2.589025 9.396522 4.382451 21 6 0 3.037497 7.616477 6.290594 22 6 0 2.288236 6.928995 7.362194 23 6 0 1.086533 5.483378 8.893682 24 6 0 1.331564 6.744144 9.356556 25 6 0 0.942192 7.293469 10.668438 26 6 0 0.248461 6.521595 11.607217 27 6 0 -0.110310 7.050887 12.833872 28 6 0 0.222825 8.373300 13.143718 29 6 0 0.915652 9.154594 12.215062 30 6 0 1.269307 8.614593 10.990492 31 6 0 -0.146465 8.926204 14.413944 32 1 0 4.420125 5.514092 0.479370 33 1 0 5.925492 8.891640 2.398583 34 1 0 0.837028 6.467185 4.690571 35 1 0 -0.579616 10.399857 4.437155 36 1 0 3.644091 8.421720 6.691004 37 1 0 0.575882 4.668875 9.384809 38 1 0 -0.017360 5.494962 11.384290 39 1 0 -0.647518 6.444869 13.554011 40 1 0 1.173670 10.179461 12.455502 41 1 0 1.805891 9.213407 10.265680 42 1 0 5.276767 8.258777 4.810364 43 1 0 5.594729 6.525118 5.018772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243119 0.000000 3 F 5.953464 5.290805 0.000000 4 O 2.845754 4.925243 4.201545 0.000000 5 H 3.744253 5.129832 4.312251 0.981520 0.000000 6 N 7.596577 7.046569 4.060074 4.796843 4.075066 7 N 5.585014 6.060397 4.040094 2.739642 1.910064 8 N 5.634147 6.207227 2.976557 2.938640 2.485441 9 N 2.562897 5.663209 5.330218 4.203929 5.167916 10 N 9.352402 11.783051 12.260395 11.749223 12.726655 11 C 6.836856 6.576160 4.511519 4.002036 3.132337 12 C 6.901038 6.797394 3.013343 4.231653 3.727855 13 C 4.671971 6.140815 2.758306 2.414701 2.476512 14 C 3.356651 4.911286 2.959895 1.379209 1.913936 15 C 3.718779 3.692600 2.416278 2.485772 2.959130 16 C 3.616228 2.337382 3.602186 2.807886 3.191619 17 C 4.736427 1.344537 3.988222 4.126588 4.399229 18 C 5.665558 2.402249 3.558983 5.044644 5.344045 19 C 5.851943 3.582188 2.340036 4.856492 5.126542 20 C 5.129594 4.058493 1.353651 3.791211 4.066418 21 C 2.869579 4.873246 3.241216 2.400859 3.215015 22 C 1.743845 5.045245 4.666388 2.908897 3.875516 23 C 1.715030 6.072750 7.061657 4.514351 5.441291 24 C 2.543270 6.206805 6.654318 4.946137 5.920546 25 C 3.989324 7.224375 7.701192 6.400715 7.377529 26 C 4.705946 8.070730 9.034676 7.372544 8.335848 27 C 6.079799 9.156965 10.074789 8.703149 9.672938 28 C 6.767746 9.481808 9.963871 9.170435 10.148173 29 C 6.299427 8.780023 8.778471 8.418292 9.386518 30 C 4.984027 7.641502 7.569145 7.034642 8.002328 31 C 8.197327 10.738705 11.218647 10.596525 11.574139 32 H 7.351810 6.869569 5.485858 4.583912 3.632901 33 H 7.406738 7.254357 2.735853 4.923135 4.572846 34 H 3.017655 2.587303 4.481239 2.440350 2.839828 35 H 6.313033 2.662672 4.490376 6.026128 6.370766 36 H 3.734075 5.618593 3.033844 3.327349 4.060818 37 H 2.444776 6.687337 8.098545 5.282323 6.154104 38 H 4.431795 8.054597 9.373158 7.234161 8.165296 39 H 6.775814 9.899067 11.087528 9.497669 10.454934 40 H 7.123166 9.273046 8.919009 9.030471 9.980807 41 H 4.918315 7.249057 6.647724 6.580805 7.521116 42 H 5.268369 6.497230 2.224429 3.351888 3.512468 43 H 4.667114 6.968238 3.799077 2.601763 2.691058 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198766 6.630791 6.149627 0.000000 10 N 15.700079 14.237167 13.664678 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831661 15.432669 12 C 1.321201 2.197963 1.339657 7.201542 14.603314 13 C 3.608974 2.433222 1.453642 4.891499 12.322222 14 C 4.483400 2.890711 2.442641 3.774994 11.368300 15 C 4.966182 3.797459 3.315751 3.605334 10.973579 16 C 5.589377 4.292444 4.233189 4.026411 11.131619 17 C 6.173252 5.240910 5.159049 4.839179 11.393005 18 C 6.439069 5.905128 5.525928 5.125081 11.274302 19 C 5.693667 5.403449 4.756955 5.071871 11.464113 20 C 4.805049 4.318275 3.555080 4.523883 11.465701 21 C 5.794072 4.354065 3.769414 2.409210 9.945397 22 C 7.091316 5.402403 5.044856 1.299079 8.870277 23 C 9.187362 7.247062 7.169028 2.303136 7.766414 24 C 9.310729 7.570252 7.251705 1.377638 6.860399 25 C 10.641956 8.983429 8.578995 2.458567 5.385952 26 C 11.818001 10.044654 9.751680 3.743064 4.826412 27 C 13.053034 11.344684 10.983409 4.878415 3.505829 28 C 13.233959 11.694331 11.182557 5.072164 2.591219 29 C 12.203702 10.805759 10.184380 4.219818 3.506383 30 C 10.876502 9.433833 8.845770 2.835658 4.827577 31 C 14.593090 13.098931 12.550458 6.472188 1.157498 32 H 2.150424 2.099996 3.132905 8.590081 16.197475 33 H 2.149050 3.226985 2.129019 7.346397 14.521516 34 H 5.902262 4.281484 4.497583 4.105211 11.208190 35 H 7.472383 6.986904 6.609090 5.580857 11.051108 36 H 6.048105 4.897398 4.045266 2.565985 9.703466 37 H 10.040382 8.016921 8.055388 3.346183 7.734633 38 H 11.857686 9.960252 9.809178 4.102894 5.626936 39 H 13.960908 12.182272 11.890194 5.843238 3.488146 40 H 12.523108 11.279106 10.552407 4.848433 3.489157 41 H 10.101773 8.806665 8.111375 2.457097 5.644321 42 H 3.934303 3.309055 2.068598 4.953950 12.122389 43 H 4.151282 2.777995 2.083207 5.076866 12.376253 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481911 2.538734 0.000000 14 C 4.071212 3.612096 1.516208 0.000000 15 C 4.722383 4.145089 2.695378 1.567215 0.000000 16 C 5.119097 5.058543 3.898466 2.589744 1.478806 17 C 5.840210 5.742605 4.984923 3.820045 2.449962 18 C 6.404608 5.876204 5.301483 4.368021 2.816774 19 C 5.879488 4.964869 4.502340 3.883118 2.436576 20 C 4.945179 3.923181 3.175611 2.672040 1.469110 21 C 5.501302 4.801011 2.594305 1.467668 1.580075 22 C 6.623488 6.177548 3.870906 2.617309 2.687451 23 C 8.502753 8.397951 6.064492 4.789601 4.902268 24 C 8.809127 8.383287 6.024061 4.833441 4.741551 25 C 10.211660 9.655725 7.300466 6.185177 5.973842 26 C 11.292599 10.882769 8.498259 7.339364 7.182969 27 C 12.585346 12.073080 9.695986 8.585190 8.356638 28 C 12.903629 12.176240 9.858025 8.844186 8.509129 29 C 11.978359 11.100980 8.853982 7.920741 7.523711 30 C 10.614371 9.797942 7.527537 6.552797 6.198352 31 C 14.300183 13.511594 11.214388 10.236625 9.864651 32 H 1.080583 3.137030 4.464560 4.892512 5.502612 33 H 3.150809 1.079886 2.880078 4.054565 4.431667 34 H 5.195873 5.483378 4.174774 2.766820 2.218762 35 H 7.461576 6.923753 6.344805 5.376469 3.812836 36 H 5.974544 4.904117 2.751063 2.175346 2.208846 37 H 9.267816 9.315381 7.002120 5.728813 5.881808 38 H 11.217762 11.003837 8.617450 7.404304 7.351783 39 H 13.433027 13.014261 10.619967 9.482263 9.289129 40 H 12.408871 11.374612 9.222704 8.393182 7.925155 41 H 9.943196 8.982194 6.796765 5.918963 5.502756 42 H 4.148554 2.668223 1.085169 2.174631 2.906556 43 H 3.892869 3.180837 1.092735 2.117185 3.557197 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771162 2.377414 1.348571 0.000000 20 C 2.436976 2.724302 2.345946 1.333050 0.000000 21 C 2.639139 3.742182 4.081587 3.659911 2.647772 22 C 3.118982 4.178484 4.709170 4.631657 3.880468 23 C 4.785148 5.668918 6.416733 6.694781 6.158034 24 C 4.863364 5.629913 6.078446 6.235125 5.775642 25 C 6.109220 6.702094 6.964863 7.140367 6.829972 26 C 7.157779 7.723074 8.095832 8.395663 8.120388 27 C 8.362909 8.826977 9.067129 9.361678 9.176869 28 C 8.660613 9.039559 9.057713 9.245073 9.132671 29 C 7.824246 8.191558 8.068232 8.127162 8.013021 30 C 6.522473 6.990718 6.963937 6.999269 6.783751 31 C 10.020276 10.327602 10.262415 10.451660 10.408409 32 H 5.667101 6.319721 7.009560 6.635749 5.801743 33 H 5.513821 6.104614 5.988951 4.901047 3.914416 34 H 1.081342 2.107930 3.395055 3.852325 3.427163 35 H 3.307281 2.182486 1.088618 2.160071 3.324147 36 H 3.478056 4.396288 4.401366 3.723682 2.718974 37 H 5.620597 6.454112 7.289140 7.668451 7.171260 38 H 7.193256 7.819417 8.373802 8.754194 8.428592 39 H 9.210472 9.666947 9.977844 10.339473 10.163906 40 H 8.327960 8.617051 8.317002 8.281191 8.233491 41 H 5.995903 6.453292 6.283531 6.169664 5.937947 42 H 4.304063 5.235825 5.257139 4.249774 2.949836 43 H 4.681008 5.871116 6.284427 5.534264 4.205250 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864170 3.588304 2.539099 1.474585 0.000000 26 C 6.102784 4.727249 3.023828 2.507612 1.399414 27 C 7.283067 5.975545 4.406202 3.776879 2.419858 28 C 7.447178 6.306977 5.211568 4.269197 2.794733 29 C 6.478221 5.512495 4.953644 3.762221 2.420028 30 C 5.119743 4.128439 3.772868 2.484392 1.398604 31 C 8.822801 7.722940 6.621679 5.702906 4.228454 32 H 6.332614 7.343035 9.050658 9.479275 10.912346 33 H 5.011418 6.459028 8.787383 8.609838 9.786620 34 H 2.953474 3.075197 4.323918 4.700286 6.035619 35 H 4.926047 5.369107 6.841670 6.420074 7.127021 36 H 1.084759 2.125340 4.475126 3.907328 4.938946 37 H 4.931741 3.482997 1.079530 2.208754 2.944551 38 H 6.307037 4.852780 2.724306 2.737107 2.160512 39 H 8.228561 6.869616 5.064589 4.650264 3.402033 40 H 6.931726 6.144068 5.894688 4.629233 3.402371 41 H 4.457393 3.725779 4.038933 2.673716 2.143444 42 H 2.760065 4.148672 6.475677 6.206980 7.351013 43 H 3.057455 4.072792 6.035228 6.085960 7.359020 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926727 13.248407 13.644709 12.777364 11.402826 33 H 11.074509 12.194857 12.175673 11.024106 9.776386 34 H 6.941856 8.218973 8.687129 7.990389 6.669875 35 H 8.193681 9.052110 8.975248 8.017626 7.039311 36 H 6.269763 7.328679 7.303761 6.204571 4.915526 37 H 2.911851 4.247455 5.289310 5.314832 4.315988 38 H 1.083667 2.128575 3.382027 3.866988 3.397453 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082522 42 H 8.631273 9.739419 9.746806 8.640102 7.374301 43 H 8.484704 9.690185 9.914024 8.977443 7.663982 31 32 33 34 35 31 C 0.000000 32 H 15.055518 0.000000 33 H 13.462496 4.166214 0.000000 34 H 10.077600 5.610809 6.084707 0.000000 35 H 10.094335 8.033191 6.981900 4.187721 0.000000 36 H 8.617809 6.902240 4.883697 3.962517 5.180015 37 H 6.628638 9.736500 9.759991 5.033685 7.658890 38 H 4.579181 11.773228 11.295922 6.817703 8.522723 39 H 2.673493 14.053241 13.177053 8.986932 9.937987 40 H 2.673744 13.256427 11.197318 8.613273 8.210753 41 H 4.593722 10.783831 8.886274 6.289855 6.408589 42 H 11.049238 5.198523 2.576441 4.789095 6.246657 43 H 11.269241 4.796669 3.546157 4.769359 7.312620 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633179 2.243274 0.000000 39 H 8.332269 4.693944 2.450941 0.000000 40 H 6.513223 6.336644 4.950816 4.297746 0.000000 41 H 4.096835 4.789742 4.289798 4.949459 2.475537 42 H 2.495794 7.477383 8.881608 10.716286 8.886651 43 H 3.193501 6.906282 8.548484 10.574610 9.391748 41 42 43 41 H 0.000000 42 H 6.535960 0.000000 43 H 7.008012 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200887 0.0637567 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3180205612 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000064 0.000042 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2996. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1931 30. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2996. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2999 2912. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000953 0.000000176 -0.000000459 2 9 0.000000623 0.000001973 -0.000000451 3 9 0.000001290 -0.000000167 0.000000680 4 8 -0.000000559 0.000000013 -0.000000038 5 1 -0.000000367 0.000000023 -0.000000314 6 7 0.000000806 -0.000000287 0.000000520 7 7 0.000000059 -0.000000139 0.000000062 8 7 0.000000319 -0.000000479 0.000000266 9 7 -0.000000310 -0.000000216 -0.000000048 10 7 -0.000000710 -0.000000403 0.000000077 11 6 0.000000359 0.000000027 0.000000095 12 6 0.000000966 -0.000000427 0.000000690 13 6 0.000000379 -0.000000703 0.000000466 14 6 -0.000000046 -0.000000469 -0.000000046 15 6 0.000000650 0.000000541 0.000000217 16 6 0.000000376 0.000000722 -0.000000181 17 6 0.000000718 0.000001535 -0.000000205 18 6 0.000001265 0.000001275 0.000000105 19 6 0.000001493 0.000000578 0.000000472 20 6 0.000001217 0.000000388 0.000000225 21 6 0.000000030 -0.000000246 0.000000122 22 6 -0.000000214 -0.000000091 -0.000000110 23 6 -0.000001162 -0.000000025 -0.000000367 24 6 -0.000000794 -0.000000186 -0.000000374 25 6 -0.000000718 -0.000000274 -0.000000260 26 6 -0.000001206 -0.000000113 -0.000000361 27 6 -0.000001154 -0.000000257 -0.000000594 28 6 -0.000000659 -0.000000304 -0.000000218 29 6 -0.000000163 -0.000000550 0.000000023 30 6 -0.000000197 -0.000000187 0.000000107 31 6 -0.000000539 -0.000000532 -0.000000263 32 1 0.000000145 0.000000261 -0.000000032 33 1 0.000001260 -0.000000716 0.000000782 34 1 -0.000000109 0.000000975 -0.000000388 35 1 0.000001561 0.000001598 0.000000110 36 1 0.000000375 -0.000000574 0.000000356 37 1 -0.000001626 0.000000222 -0.000000813 38 1 -0.000001607 0.000000087 -0.000000744 39 1 -0.000001565 -0.000000078 -0.000000667 40 1 0.000000203 -0.000000574 0.000000315 41 1 0.000000136 -0.000000481 0.000000287 42 1 0.000000620 -0.000000914 0.000000594 43 1 -0.000000192 -0.000001000 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001973 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 0.000000204 RMS 0.000000060 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 27 30 DE= -1.09D-11 DEPred=-1.54D-11 R= 7.07D-01 Trust test= 7.07D-01 RLast= 1.16D-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 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00072 0.00226 0.00284 0.00472 0.01012 Eigenvalues --- 0.01269 0.01457 0.01484 0.01536 0.01814 Eigenvalues --- 0.01857 0.01907 0.01932 0.02047 0.02099 Eigenvalues --- 0.02120 0.02170 0.02179 0.02209 0.02212 Eigenvalues --- 0.02225 0.02234 0.02240 0.02248 0.02378 Eigenvalues --- 0.02442 0.02502 0.02540 0.02598 0.02607 Eigenvalues --- 0.02870 0.03605 0.04184 0.05246 0.05484 Eigenvalues --- 0.05633 0.05704 0.05914 0.06549 0.07434 Eigenvalues --- 0.08101 0.08681 0.09170 0.10050 0.12495 Eigenvalues --- 0.12957 0.14752 0.15631 0.15872 0.15964 Eigenvalues --- 0.15987 0.16001 0.16003 0.16011 0.16125 Eigenvalues --- 0.16373 0.17722 0.19118 0.20128 0.21079 Eigenvalues --- 0.21983 0.22233 0.22857 0.22926 0.23865 Eigenvalues --- 0.23996 0.24142 0.24333 0.24391 0.24985 Eigenvalues --- 0.25078 0.25695 0.25888 0.26540 0.28086 Eigenvalues --- 0.29104 0.30019 0.30695 0.31763 0.32479 Eigenvalues --- 0.33229 0.33791 0.34382 0.34996 0.35101 Eigenvalues --- 0.35274 0.35333 0.35396 0.35421 0.35475 Eigenvalues --- 0.35508 0.35611 0.35744 0.35816 0.35922 Eigenvalues --- 0.35990 0.36250 0.36729 0.40382 0.42223 Eigenvalues --- 0.42758 0.43717 0.43892 0.46031 0.46374 Eigenvalues --- 0.46938 0.47912 0.48275 0.49335 0.50007 Eigenvalues --- 0.50605 0.51290 0.52140 0.52209 0.53433 Eigenvalues --- 0.54944 0.56391 0.56829 0.58779 0.60716 Eigenvalues --- 0.64970 0.67394 1.32292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-6.91323675D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.19893304D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 -0.00000 -0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94634 A29 2.08084 -0.00000 0.00000 -0.00000 -0.00000 2.08084 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10300 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05394 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 A43 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 -0.00000 0.00000 -0.00000 -0.00000 2.14696 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00800 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 0.00000 -0.00000 -0.00000 -0.81311 D6 1.73458 0.00000 0.00000 -0.00000 -0.00000 1.73457 D7 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 0.00000 -0.00001 -0.00001 -3.12968 D19 0.00973 0.00000 0.00000 -0.00001 -0.00001 0.00972 D20 -0.87137 0.00000 0.00000 0.00001 0.00001 -0.87136 D21 -3.02773 0.00000 0.00000 0.00001 0.00001 -3.02772 D22 1.18529 0.00000 0.00000 0.00001 0.00001 1.18530 D23 2.25164 0.00000 0.00000 0.00002 0.00002 2.25166 D24 0.09529 0.00000 0.00000 0.00002 0.00002 0.09530 D25 -1.97488 0.00000 0.00000 0.00002 0.00002 -1.97486 D26 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 0.00000 -0.00000 -0.00000 -3.12562 D28 0.00155 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D30 1.14929 0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00001 -0.00001 -1.35164 D32 -2.66013 0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76273 -0.00000 0.00000 -0.00001 -0.00001 0.76272 D35 -0.54577 0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92430 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00001 -0.00001 2.85794 D38 1.54946 0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00001 0.00001 -0.03863 D40 -2.56382 -0.00000 0.00000 0.00001 0.00001 -2.56382 D41 2.45076 0.00000 0.00000 0.00001 0.00001 2.45077 D42 -0.07443 0.00000 0.00000 0.00001 0.00001 -0.07442 D43 0.10019 -0.00000 0.00000 -0.00001 -0.00001 0.10018 D44 2.67303 0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36107 -0.00000 0.00000 -0.00001 -0.00001 -2.36107 D46 0.21177 0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85491 -0.00000 0.00000 -0.00001 -0.00001 -2.85491 D48 0.30109 -0.00000 0.00000 -0.00000 -0.00000 0.30109 D49 -0.25973 -0.00000 0.00000 -0.00001 -0.00001 -0.25974 D50 2.89627 0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31864 -0.00000 0.00000 -0.00001 -0.00001 2.31863 D52 -0.80855 0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03501 -0.00000 0.00000 0.00001 0.00001 0.03502 D54 3.04465 0.00000 0.00000 0.00001 0.00001 3.04466 D55 -2.51651 -0.00000 0.00000 0.00001 0.00001 -2.51650 D56 0.49313 0.00000 0.00000 0.00001 0.00001 0.49314 D57 1.19640 0.00000 0.00000 0.00001 0.00001 1.19642 D58 -2.07714 0.00000 0.00000 0.00001 0.00001 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31373 0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47830 D71 -0.25823 -0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 -0.00001 -0.00001 2.76420 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09339 0.00000 0.00000 0.00003 0.00003 -0.09336 D76 3.02128 0.00000 0.00000 0.00003 0.00003 3.02131 D77 1.24509 0.00000 0.00000 0.00003 0.00003 1.24512 D78 -1.92343 0.00000 0.00000 0.00003 0.00003 -1.92340 D79 -2.68971 0.00000 0.00000 0.00003 0.00003 -2.68968 D80 0.42496 0.00000 0.00000 0.00003 0.00003 0.42499 D81 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.14029 0.00000 0.00000 -0.00001 -0.00001 3.14028 D84 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13927 -0.00000 0.00000 -0.00007 -0.00007 -3.13934 D86 0.00232 -0.00000 0.00000 -0.00007 -0.00007 0.00225 D87 0.00178 -0.00000 0.00000 -0.00007 -0.00007 0.00171 D88 -3.13982 0.00000 0.00000 -0.00007 -0.00007 -3.13989 D89 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 0.00000 0.00000 -0.00001 -0.00001 0.00051 D91 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 0.00000 -0.00001 -0.00001 -3.14107 D93 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14098 0.00000 0.00000 0.00001 0.00001 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000245 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.674826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728820 5.277941 7.316778 2 9 0 -1.125669 7.880276 3.771332 3 9 0 3.832346 9.717977 3.954469 4 8 0 3.138751 5.678180 4.877475 5 1 0 3.377174 5.429824 3.958314 6 7 0 5.322766 7.403092 0.970494 7 7 0 4.498332 5.999982 2.520866 8 7 0 4.998411 7.112439 3.111074 9 7 0 2.015979 7.547910 8.471431 10 7 0 -0.444506 9.372451 15.439527 11 6 0 4.713163 6.224594 1.238937 12 6 0 5.480143 7.934860 2.169672 13 6 0 4.933342 7.261412 4.555598 14 6 0 3.529271 6.988491 5.058575 15 6 0 2.380134 8.044998 4.919161 16 6 0 1.043541 7.521080 4.564339 17 6 0 0.089426 8.349139 4.105236 18 6 0 0.282118 9.779874 4.196145 19 6 0 1.557697 10.217338 4.183341 20 6 0 2.589019 9.396517 4.382458 21 6 0 3.037525 7.616471 6.290596 22 6 0 2.288276 6.928984 7.362202 23 6 0 1.086598 5.483358 8.893701 24 6 0 1.331596 6.744136 9.356561 25 6 0 0.942201 7.293468 10.668432 26 6 0 0.248404 6.521617 11.607182 27 6 0 -0.110388 7.050916 12.833828 28 6 0 0.222792 8.373312 13.143694 29 6 0 0.915683 9.154584 12.215067 30 6 0 1.269358 8.614577 10.990506 31 6 0 -0.146520 8.926224 14.413911 32 1 0 4.420092 5.514103 0.479352 33 1 0 5.925493 8.891640 2.398556 34 1 0 0.837037 6.467176 4.690610 35 1 0 -0.579622 10.399845 4.437243 36 1 0 3.644122 8.421715 6.691001 37 1 0 0.575965 4.668849 9.384836 38 1 0 -0.017459 5.494999 11.384235 39 1 0 -0.647648 6.444917 13.553943 40 1 0 1.173735 10.179439 12.455523 41 1 0 1.805990 9.213375 10.265716 42 1 0 5.276768 8.258787 4.810338 43 1 0 5.594745 6.525130 5.018744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243133 0.000000 3 F 5.953475 5.290802 0.000000 4 O 2.845751 4.925247 4.201544 0.000000 5 H 3.744252 5.129841 4.312244 0.981520 0.000000 6 N 7.596581 7.046610 4.060067 4.796847 4.075069 7 N 5.585008 6.060409 4.040079 2.739639 1.910061 8 N 5.634142 6.207243 2.976550 2.938640 2.485441 9 N 2.562897 5.663157 5.330228 4.203931 5.167917 10 N 9.352401 11.782926 12.260401 11.749227 12.726657 11 C 6.836856 6.576189 4.511505 4.002036 3.132337 12 C 6.901039 6.797429 3.013344 4.231656 3.727858 13 C 4.671962 6.140820 2.758308 2.414702 2.476514 14 C 3.356648 4.911287 2.959899 1.379209 1.913936 15 C 3.718788 3.692601 2.416279 2.485773 2.959130 16 C 3.616241 2.337382 3.602184 2.807889 3.191623 17 C 4.736440 1.344537 3.988220 4.126592 4.399235 18 C 5.665571 2.402249 3.558982 5.044647 5.344050 19 C 5.851953 3.582186 2.340037 4.856492 5.126541 20 C 5.129605 4.058494 1.353651 3.791211 4.066416 21 C 2.869578 4.873240 3.241228 2.400861 3.215016 22 C 1.743846 5.045228 4.666399 2.908899 3.875517 23 C 1.715030 6.072726 7.061667 4.514350 5.441291 24 C 2.543270 6.206750 6.654328 4.946138 5.920546 25 C 3.989323 7.224294 7.701201 6.400717 7.377530 26 C 4.705946 8.070599 9.034676 7.372547 8.335850 27 C 6.079799 9.156826 10.074789 8.703153 9.672940 28 C 6.767746 9.481698 9.963878 9.170439 10.148175 29 C 6.299427 8.779957 8.778486 8.418295 9.386519 30 C 4.984026 7.641454 7.569162 7.034644 8.002329 31 C 8.197327 10.738586 11.218654 10.596529 11.574141 32 H 7.351811 6.869598 5.485840 4.583911 3.632900 33 H 7.406740 7.254395 2.735866 4.923139 4.572849 34 H 3.017668 2.587303 4.481237 2.440352 2.839833 35 H 6.313044 2.662674 4.490376 6.026129 6.370770 36 H 3.734072 5.618588 3.033865 3.327351 4.060819 37 H 2.444776 6.687320 8.098555 5.282322 6.154103 38 H 4.431795 8.054438 9.373152 7.234166 8.165297 39 H 6.775814 9.898901 11.087524 9.497674 10.454936 40 H 7.123166 9.273003 8.919029 9.030473 9.980809 41 H 4.918315 7.249055 6.647750 6.580805 7.521116 42 H 5.268360 6.497230 2.224433 3.351889 3.512468 43 H 4.667099 6.968244 3.799080 2.601766 2.691065 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184438 1.354984 0.000000 9 N 8.198773 6.630791 6.149632 0.000000 10 N 15.700087 14.237170 13.664691 7.611655 0.000000 11 C 1.353712 1.319069 2.091538 7.831663 15.432671 12 C 1.321201 2.197962 1.339656 7.201551 14.603328 13 C 3.608974 2.433222 1.453643 4.891507 12.322242 14 C 4.483406 2.890708 2.442641 3.774996 11.368304 15 C 4.966195 3.797456 3.315753 3.605320 10.973552 16 C 5.589402 4.292447 4.233198 4.026379 11.131558 17 C 6.173287 5.240918 5.159062 4.839135 11.392910 18 C 6.439103 5.905134 5.525940 5.125038 11.274202 19 C 5.693690 5.403448 4.756960 5.071843 11.464048 20 C 4.805061 4.318269 3.555080 4.523873 11.465673 21 C 5.794078 4.354062 3.769414 2.409211 9.945398 22 C 7.091321 5.402400 5.044856 1.299078 8.870277 23 C 9.187366 7.247058 7.169028 2.303136 7.766413 24 C 9.310734 7.570251 7.251709 1.377638 6.860399 25 C 10.641963 8.983430 8.579002 2.458567 5.385952 26 C 11.818007 10.044657 9.751692 3.743064 4.826412 27 C 13.053041 11.344688 10.983421 4.878416 3.505828 28 C 13.233966 11.694333 11.182567 5.072164 2.591219 29 C 12.203710 10.805759 10.184386 4.219818 3.506383 30 C 10.876509 9.433832 8.845773 2.835658 4.827577 31 C 14.593097 13.098934 12.550469 6.472188 1.157498 32 H 2.150424 2.099996 3.132905 8.590080 16.197470 33 H 2.149050 3.226985 2.129019 7.346410 14.521536 34 H 5.902284 4.281488 4.497591 4.105180 11.208132 35 H 7.472420 6.986910 6.609101 5.580802 11.050976 36 H 6.048110 4.897396 4.045266 2.565993 9.703478 37 H 10.040386 8.016917 8.055386 3.346183 7.734632 38 H 11.857691 9.960255 9.809192 4.102894 5.626935 39 H 13.960914 12.182277 11.890209 5.843238 3.488145 40 H 12.523117 11.279105 10.552410 4.848433 3.489157 41 H 10.101781 8.806662 8.111374 2.457096 5.644322 42 H 3.934302 3.309054 2.068597 4.953958 12.122413 43 H 4.151279 2.778002 2.083207 5.076879 12.376289 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538733 0.000000 14 C 4.071213 3.612101 1.516208 0.000000 15 C 4.722387 4.145102 2.695376 1.567214 0.000000 16 C 5.119111 5.058565 3.898468 2.589744 1.478807 17 C 5.840232 5.742636 4.984927 3.820046 2.449963 18 C 6.404628 5.876235 5.301485 4.368021 2.816774 19 C 5.879497 4.964892 4.502339 3.883117 2.436574 20 C 4.945180 3.923195 3.175610 2.672040 1.469111 21 C 5.501304 4.801017 2.594303 1.467668 1.580074 22 C 6.623490 6.177553 3.870905 2.617309 2.687448 23 C 8.502753 8.397956 6.064491 4.789599 4.902265 24 C 8.809128 8.383295 6.024068 4.833442 4.741539 25 C 10.211661 9.655735 7.300478 6.185179 5.973824 26 C 11.292599 10.882782 8.498281 7.339367 7.182938 27 C 12.585346 12.073094 9.696010 8.585194 8.356605 28 C 12.903630 12.176253 9.858042 8.844189 8.509105 29 C 11.978361 11.100990 8.853991 7.920744 7.523699 30 C 10.614373 9.797951 7.527541 6.552798 6.198345 31 C 14.300184 13.511607 11.214408 10.236629 9.864625 32 H 1.080583 3.137030 4.464561 4.892512 5.502614 33 H 3.150809 1.079886 2.880077 4.054573 4.431684 34 H 5.195887 5.483398 4.174775 2.766819 2.218763 35 H 7.461599 6.923784 6.344804 5.376467 3.812834 36 H 5.974545 4.904122 2.751061 2.175348 2.208846 37 H 9.267816 9.315383 7.002117 5.728812 5.881808 38 H 11.217761 11.003850 8.617478 7.404309 7.351744 39 H 13.433027 13.014276 10.619996 9.482268 9.289090 40 H 12.408874 11.374622 9.222708 8.393184 7.925149 41 H 9.943198 8.982200 6.796759 5.918963 5.502763 42 H 4.148553 2.668222 1.085169 2.174631 2.906550 43 H 3.892872 3.180831 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446513 0.000000 19 C 2.771159 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639136 3.742177 4.081581 3.659908 2.647775 22 C 3.118971 4.178470 4.709157 4.631649 3.880469 23 C 4.785137 5.668901 6.416718 6.694774 6.158035 24 C 4.863333 5.629869 6.078405 6.235099 5.775634 25 C 6.109176 6.702030 6.964799 7.140327 6.829957 26 C 7.157710 7.722972 8.095730 8.395595 8.120356 27 C 8.362838 8.826869 9.067019 9.361606 9.176835 28 C 8.660558 9.039474 9.057625 9.245017 9.132647 29 C 7.824214 8.191508 8.068179 8.127131 8.013012 30 C 6.522450 6.990682 6.963900 6.999249 6.783748 31 C 10.020217 10.327511 10.262320 10.451599 10.408382 32 H 5.667113 6.319742 7.009578 6.635756 5.801742 33 H 5.513847 6.104650 5.988987 4.901079 3.914438 34 H 1.081342 2.107930 3.395055 3.852322 3.427162 35 H 3.307280 2.182487 1.088617 2.160071 3.324148 36 H 3.478054 4.396284 4.401361 3.723681 2.718981 37 H 5.620591 6.454101 7.289131 7.668447 7.171264 38 H 7.193171 7.819294 8.373682 8.754113 8.428551 39 H 9.210387 9.666819 9.977715 10.339386 10.163863 40 H 8.327942 8.617019 8.316968 8.281175 8.233491 41 H 5.995906 6.453294 6.283534 6.169674 5.937963 42 H 4.304061 5.235824 5.257135 4.249769 2.949831 43 H 4.681010 5.871120 6.284428 5.534262 4.205248 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406202 3.776879 2.419858 28 C 7.447179 6.306977 5.211568 4.269197 2.794733 29 C 6.478222 5.512495 4.953644 3.762221 2.420028 30 C 5.119744 4.128439 3.772867 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228454 32 H 6.332615 7.343035 9.050657 9.479274 10.912343 33 H 5.011427 6.459037 8.787389 8.609849 9.786635 34 H 2.953470 3.075186 4.323905 4.700255 6.035577 35 H 4.926037 5.369088 6.841648 6.420020 7.126938 36 H 1.084759 2.125341 4.475126 3.907334 4.938955 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064589 4.650264 3.402033 40 H 6.931727 6.144068 5.894688 4.629233 3.402371 41 H 4.457393 3.725779 4.038932 2.673716 2.143444 42 H 2.760062 4.148671 6.475676 6.206987 7.351026 43 H 3.057451 4.072791 6.035227 6.085972 7.359041 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406186 1.384285 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926721 13.248401 13.644705 12.777363 11.402826 33 H 11.074527 12.194877 12.175692 11.024121 9.776399 34 H 6.941788 8.218903 8.687076 7.990357 6.669852 35 H 8.193553 9.051969 8.975132 8.017553 7.039259 36 H 6.269777 7.328694 7.303772 6.204578 4.915531 37 H 2.911850 4.247455 5.289310 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397453 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145743 41 H 3.386911 3.865738 3.390425 2.143846 1.082522 42 H 8.631297 9.739445 9.746826 8.640112 7.374306 43 H 8.484744 9.690228 9.914054 8.977456 7.663987 31 32 33 34 35 31 C 0.000000 32 H 15.055513 0.000000 33 H 13.462515 4.166214 0.000000 34 H 10.077545 5.610822 6.084728 0.000000 35 H 10.094209 8.033214 6.981937 4.187721 0.000000 36 H 8.617821 6.902241 4.883705 3.962514 5.180004 37 H 6.628638 9.736499 9.759996 5.033676 7.658876 38 H 4.579181 11.773220 11.295941 6.817618 8.522573 39 H 2.673493 14.053232 13.177075 8.986849 9.937822 40 H 2.673744 13.256428 11.197331 8.613254 8.210703 41 H 4.593722 10.783834 8.886283 6.289856 6.408584 42 H 11.049260 5.198522 2.576440 4.789093 6.246650 43 H 11.269274 4.796673 3.546147 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633196 2.243273 0.000000 39 H 8.332286 4.693943 2.450941 0.000000 40 H 6.513227 6.336644 4.950816 4.297746 0.000000 41 H 4.096833 4.789742 4.289798 4.949458 2.475537 42 H 2.495791 7.477381 8.881637 10.716317 8.886655 43 H 3.193494 6.906279 8.548537 10.574664 9.391751 41 42 43 41 H 0.000000 42 H 6.535953 0.000000 43 H 7.007998 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200901 0.0637569 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3188326717 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000083 -0.000056 0.000039 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2743 94. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2022 747. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000892 0.000000200 -0.000000532 2 9 0.000000614 0.000001970 -0.000000477 3 9 0.000001332 -0.000000213 0.000000643 4 8 -0.000000691 -0.000000021 0.000000089 5 1 -0.000000345 0.000000029 -0.000000376 6 7 0.000000769 -0.000000373 0.000000632 7 7 0.000000057 -0.000000230 0.000000094 8 7 0.000000459 -0.000000490 0.000000409 9 7 -0.000000285 -0.000000217 0.000000026 10 7 -0.000000651 -0.000000406 0.000000123 11 6 0.000000362 0.000000111 -0.000000107 12 6 0.000000884 -0.000000295 0.000000607 13 6 0.000000351 -0.000000769 0.000000384 14 6 0.000000354 0.000000066 0.000000003 15 6 0.000000175 0.000000089 -0.000000079 16 6 0.000000538 0.000000658 -0.000000155 17 6 0.000000642 0.000001704 -0.000000168 18 6 0.000001095 0.000000996 0.000000101 19 6 0.000001614 0.000000815 0.000000405 20 6 0.000001358 0.000000447 0.000000499 21 6 0.000000105 -0.000000445 0.000000374 22 6 -0.000000529 -0.000000083 -0.000000199 23 6 -0.000001398 -0.000000016 -0.000000440 24 6 -0.000000610 -0.000000103 -0.000000394 25 6 -0.000000748 -0.000000284 -0.000000243 26 6 -0.000001290 -0.000000100 -0.000000325 27 6 -0.000001130 -0.000000345 -0.000000660 28 6 -0.000000604 -0.000000258 -0.000000203 29 6 -0.000000196 -0.000000583 -0.000000059 30 6 -0.000000148 -0.000000104 0.000000153 31 6 -0.000000630 -0.000000517 -0.000000278 32 1 0.000000166 0.000000240 -0.000000015 33 1 0.000001269 -0.000000737 0.000000758 34 1 -0.000000106 0.000001012 -0.000000388 35 1 0.000001549 0.000001621 0.000000072 36 1 0.000000458 -0.000000570 0.000000292 37 1 -0.000001558 0.000000203 -0.000000788 38 1 -0.000001531 0.000000079 -0.000000714 39 1 -0.000001511 -0.000000100 -0.000000629 40 1 0.000000195 -0.000000562 0.000000319 41 1 0.000000100 -0.000000486 0.000000284 42 1 0.000000654 -0.000000919 0.000000617 43 1 -0.000000249 -0.000001016 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001970 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 0.000000243 RMS 0.000000061 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 27 31 DE= 4.55D-13 DEPred=-2.67D-11 R=-1.70D-02 Trust test=-1.70D-02 RLast= 1.73D-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 --- 0.00059 0.00210 0.00261 0.00430 0.01004 Eigenvalues --- 0.01256 0.01470 0.01517 0.01558 0.01810 Eigenvalues --- 0.01857 0.01905 0.01926 0.02048 0.02101 Eigenvalues --- 0.02120 0.02170 0.02179 0.02198 0.02210 Eigenvalues --- 0.02213 0.02234 0.02240 0.02250 0.02385 Eigenvalues --- 0.02431 0.02480 0.02540 0.02596 0.02610 Eigenvalues --- 0.02855 0.03602 0.04145 0.05292 0.05529 Eigenvalues --- 0.05648 0.05722 0.05931 0.06525 0.07449 Eigenvalues --- 0.08152 0.08650 0.09164 0.10053 0.12476 Eigenvalues --- 0.13025 0.14679 0.15819 0.15883 0.15956 Eigenvalues --- 0.15987 0.16001 0.16003 0.16012 0.16133 Eigenvalues --- 0.16512 0.17654 0.19326 0.20218 0.21060 Eigenvalues --- 0.22029 0.22316 0.22846 0.22928 0.23881 Eigenvalues --- 0.24035 0.24173 0.24381 0.24456 0.24989 Eigenvalues --- 0.25083 0.25722 0.25884 0.26566 0.28173 Eigenvalues --- 0.29468 0.29964 0.30876 0.31794 0.32474 Eigenvalues --- 0.33237 0.33949 0.34438 0.35002 0.35101 Eigenvalues --- 0.35271 0.35328 0.35407 0.35421 0.35475 Eigenvalues --- 0.35537 0.35613 0.35770 0.35809 0.35934 Eigenvalues --- 0.36013 0.36206 0.36749 0.40372 0.42275 Eigenvalues --- 0.42759 0.43813 0.44361 0.46031 0.46507 Eigenvalues --- 0.46934 0.47919 0.48314 0.49507 0.50040 Eigenvalues --- 0.50688 0.51390 0.52142 0.52366 0.53392 Eigenvalues --- 0.55670 0.56393 0.57180 0.58960 0.60792 Eigenvalues --- 0.64951 0.67289 1.34522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.54406591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38876 0.61124 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 0.00000 -0.00000 2.55814 R8 2.49671 0.00000 -0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 -0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 -0.00000 0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 -0.00000 2.79454 R24 2.77622 0.00000 -0.00000 0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 0.00000 2.51910 R32 2.79165 0.00000 -0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 -0.00000 0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 0.00000 2.15933 A11 2.12588 0.00000 -0.00000 0.00000 0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 -0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 -0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 -0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 -0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 0.00000 -0.00000 2.15126 A28 1.94634 0.00000 0.00000 -0.00000 0.00000 1.94634 A29 2.08084 -0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10300 -0.00000 -0.00000 0.00000 0.00000 2.10300 A31 2.10047 -0.00000 -0.00000 0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 0.00000 2.08275 A33 2.09987 0.00000 -0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 -0.00000 0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 0.00000 2.08667 A37 2.03338 0.00000 0.00000 -0.00000 0.00000 2.03338 A38 2.06208 0.00000 -0.00000 0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 0.00000 -0.00000 2.17257 A40 2.13013 0.00000 -0.00000 0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 -0.00000 2.05395 A42 2.11431 0.00000 -0.00000 0.00000 -0.00000 2.11431 A43 2.10718 -0.00000 0.00000 -0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 -0.00000 2.02652 A46 2.14696 -0.00000 0.00000 -0.00000 -0.00000 2.14696 A47 1.93019 -0.00000 -0.00000 0.00000 -0.00000 1.93019 A48 1.94048 0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 -0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81311 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73457 0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95563 -0.00000 0.00000 0.00000 0.00000 2.95563 D8 -0.00823 -0.00000 -0.00000 0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 -0.00000 0.00000 -0.00000 3.12661 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00513 0.00000 -0.00000 0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 0.00000 -0.00000 0.00000 -3.12968 D19 0.00972 0.00000 0.00000 -0.00000 0.00000 0.00972 D20 -0.87136 -0.00000 -0.00001 0.00000 -0.00000 -0.87136 D21 -3.02772 -0.00000 -0.00001 0.00000 -0.00000 -3.02772 D22 1.18530 -0.00000 -0.00001 0.00000 -0.00000 1.18530 D23 2.25166 -0.00000 -0.00001 0.00001 -0.00000 2.25165 D24 0.09530 -0.00000 -0.00001 0.00001 -0.00000 0.09530 D25 -1.97486 -0.00000 -0.00001 0.00001 -0.00000 -1.97487 D26 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 0.00000 -0.00000 0.00156 D29 -3.14052 -0.00000 -0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 -0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 0.00000 -0.92431 D37 2.85794 0.00000 0.00000 -0.00000 0.00000 2.85794 D38 1.54945 -0.00000 0.00000 -0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 -0.00001 0.00001 0.00000 2.45077 D42 -0.07442 -0.00000 -0.00001 0.00001 0.00000 -0.07442 D43 0.10018 0.00000 0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 0.00000 -0.00000 0.00000 2.67303 D45 -2.36107 -0.00000 0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85491 -0.00000 0.00000 -0.00000 0.00000 -2.85491 D48 0.30109 0.00000 0.00000 -0.00000 0.00000 0.30109 D49 -0.25974 -0.00000 0.00000 -0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00000 0.00000 2.31864 D52 -0.80855 -0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 -0.00001 0.00000 -0.00000 0.03501 D54 3.04466 0.00000 -0.00000 0.00000 -0.00000 3.04465 D55 -2.51650 -0.00000 -0.00001 0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 0.00000 -0.00000 0.49314 D57 1.19642 0.00000 -0.00001 0.00001 -0.00000 1.19641 D58 -2.07713 -0.00000 -0.00001 0.00000 -0.00000 -2.07713 D59 -0.21352 0.00000 -0.00000 0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 0.00000 -0.00000 -2.56588 D61 2.31373 0.00000 -0.00000 0.00000 0.00000 2.31373 D62 -0.03863 0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 -0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 -0.00000 0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 -0.00000 0.48558 D70 -2.47830 -0.00000 -0.00000 0.00000 -0.00000 -2.47831 D71 -0.25824 -0.00000 0.00000 -0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 0.00000 2.69313 D73 2.76420 -0.00000 0.00000 -0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 0.00000 -0.24084 D75 -0.09336 0.00000 -0.00002 0.00003 0.00001 -0.09335 D76 3.02131 0.00000 -0.00002 0.00003 0.00001 3.02132 D77 1.24512 0.00000 -0.00002 0.00003 0.00001 1.24513 D78 -1.92340 0.00000 -0.00002 0.00003 0.00001 -1.92339 D79 -2.68968 0.00000 -0.00002 0.00003 0.00001 -2.68967 D80 0.42499 0.00000 -0.00002 0.00003 0.00001 0.42500 D81 0.00550 -0.00000 0.00000 -0.00000 0.00000 0.00550 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 -0.00000 0.00000 0.00000 0.00001 3.14028 D84 -0.00079 -0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13934 0.00000 0.00004 0.00000 0.00005 -3.13929 D86 0.00225 0.00000 0.00004 0.00000 0.00005 0.00229 D87 0.00171 0.00000 0.00005 0.00000 0.00005 0.00176 D88 -3.13989 0.00000 0.00004 0.00001 0.00005 -3.13984 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 0.00000 0.00001 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00001 -0.00000 0.00001 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000032 0.000004 NO Predicted change in Energy=-1.984515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728824 5.277937 7.316779 2 9 0 -1.125664 7.880312 3.771347 3 9 0 3.832366 9.717972 3.954479 4 8 0 3.138741 5.678177 4.877469 5 1 0 3.377161 5.429823 3.958308 6 7 0 5.322755 7.403088 0.970489 7 7 0 4.498321 5.999976 2.520859 8 7 0 4.998407 7.112428 3.111069 9 7 0 2.015983 7.547905 8.471432 10 7 0 -0.444534 9.372458 15.439514 11 6 0 4.713147 6.224592 1.238930 12 6 0 5.480139 7.934850 2.169668 13 6 0 4.933344 7.261396 4.555594 14 6 0 3.529272 6.988484 5.058574 15 6 0 2.380143 8.045002 4.919167 16 6 0 1.043545 7.521095 4.564347 17 6 0 0.089435 8.349163 4.105250 18 6 0 0.282139 9.779897 4.196161 19 6 0 1.557722 10.217351 4.183355 20 6 0 2.589038 9.396521 4.382468 21 6 0 3.037534 7.616464 6.290599 22 6 0 2.288282 6.928979 7.362203 23 6 0 1.086601 5.483354 8.893701 24 6 0 1.331599 6.744131 9.356561 25 6 0 0.942201 7.293465 10.668431 26 6 0 0.248451 6.521597 11.607202 27 6 0 -0.110348 7.050899 12.833844 28 6 0 0.222779 8.373314 13.143687 29 6 0 0.915624 9.154602 12.215040 30 6 0 1.269307 8.614593 10.990482 31 6 0 -0.146541 8.926228 14.413901 32 1 0 4.420069 5.514105 0.479342 33 1 0 5.925495 8.891628 2.398553 34 1 0 0.837032 6.467193 4.690617 35 1 0 -0.579595 10.399874 4.437261 36 1 0 3.644139 8.421701 6.691005 37 1 0 0.575963 4.668846 9.384834 38 1 0 -0.017367 5.494963 11.384275 39 1 0 -0.647572 6.444886 13.553976 40 1 0 1.173635 10.179472 12.455477 41 1 0 1.805904 9.213403 10.265677 42 1 0 5.276779 8.258767 4.810337 43 1 0 5.594742 6.525106 5.018735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243143 0.000000 3 F 5.953475 5.290803 0.000000 4 O 2.845750 4.925246 4.201544 0.000000 5 H 3.744251 5.129843 4.312245 0.981520 0.000000 6 N 7.596579 7.046607 4.060067 4.796846 4.075067 7 N 5.585007 6.060412 4.040081 2.739639 1.910061 8 N 5.634140 6.207243 2.976551 2.938640 2.485441 9 N 2.562897 5.663148 5.330225 4.203931 5.167917 10 N 9.352401 11.782892 12.260395 11.749228 12.726658 11 C 6.836855 6.576190 4.511507 4.002036 3.132337 12 C 6.901037 6.797425 3.013342 4.231655 3.727856 13 C 4.671959 6.140821 2.758307 2.414702 2.476513 14 C 3.356646 4.911287 2.959898 1.379209 1.913936 15 C 3.718792 3.692600 2.416279 2.485774 2.959132 16 C 3.616248 2.337382 3.602185 2.807889 3.191625 17 C 4.736449 1.344537 3.988221 4.126591 4.399237 18 C 5.665581 2.402249 3.558983 5.044646 5.344051 19 C 5.851960 3.582187 2.340037 4.856492 5.126542 20 C 5.129609 4.058494 1.353651 3.791211 4.066417 21 C 2.869578 4.873240 3.241227 2.400861 3.215016 22 C 1.743846 5.045226 4.666398 2.908899 3.875517 23 C 1.715030 6.072728 7.061667 4.514350 5.441290 24 C 2.543270 6.206743 6.654326 4.946138 5.920546 25 C 3.989323 7.224280 7.701197 6.400717 7.377530 26 C 4.705945 8.070620 9.034679 7.372546 8.335849 27 C 6.079799 9.156836 10.074790 8.703151 9.672939 28 C 6.767746 9.481672 9.963873 9.170439 10.148175 29 C 6.299427 8.779898 8.778476 8.418297 9.386521 30 C 4.984027 7.641398 7.569152 7.034646 8.002330 31 C 8.197327 10.738555 11.218648 10.596530 11.574142 32 H 7.351811 6.869599 5.485843 4.583911 3.632900 33 H 7.406737 7.254390 2.735862 4.923138 4.572848 34 H 3.017673 2.587304 4.481238 2.440353 2.839836 35 H 6.313056 2.662673 4.490376 6.026129 6.370772 36 H 3.734070 5.618588 3.033863 3.327351 4.060819 37 H 2.444776 6.687322 8.098555 5.282321 6.154103 38 H 4.431795 8.054494 9.373159 7.234162 8.165295 39 H 6.775813 9.898931 11.087528 9.497672 10.454935 40 H 7.123166 9.272919 8.919014 9.030476 9.980811 41 H 4.918316 7.248968 6.647733 6.580809 7.521119 42 H 5.268357 6.497231 2.224433 3.351889 3.512468 43 H 4.667093 6.968244 3.799079 2.601766 2.691063 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198772 6.630792 6.149633 0.000000 10 N 15.700087 14.237173 13.664695 7.611656 0.000000 11 C 1.353712 1.319069 2.091538 7.831663 15.432671 12 C 1.321201 2.197962 1.339656 7.201551 14.603331 13 C 3.608974 2.433222 1.453643 4.891510 12.322251 14 C 4.483405 2.890709 2.442641 3.774996 11.368306 15 C 4.966193 3.797458 3.315753 3.605316 10.973543 16 C 5.589400 4.292450 4.233198 4.026371 11.131539 17 C 6.173283 5.240920 5.159062 4.839127 11.392884 18 C 6.439098 5.905135 5.525939 5.125032 11.274177 19 C 5.693686 5.403449 4.756959 5.071839 11.464030 20 C 4.805058 4.318271 3.555081 4.523870 11.465662 21 C 5.794077 4.354063 3.769414 2.409212 9.945399 22 C 7.091320 5.402401 5.044857 1.299078 8.870277 23 C 9.187365 7.247058 7.169027 2.303136 7.766413 24 C 9.310733 7.570252 7.251710 1.377638 6.860399 25 C 10.641962 8.983431 8.579004 2.458567 5.385952 26 C 11.818005 10.044656 9.751689 3.743064 4.826412 27 C 13.053039 11.344687 10.983420 4.878416 3.505828 28 C 13.233966 11.694335 11.182571 5.072164 2.591219 29 C 12.203709 10.805763 10.184394 4.219818 3.506383 30 C 10.876509 9.433836 8.845781 2.835659 4.827577 31 C 14.593097 13.098937 12.550473 6.472188 1.157498 32 H 2.150424 2.099996 3.132905 8.590080 16.197468 33 H 2.149050 3.226985 2.129019 7.346409 14.521540 34 H 5.902284 4.281492 4.497593 4.105171 11.208111 35 H 7.472415 6.986911 6.609100 5.580797 11.050946 36 H 6.048109 4.897397 4.045266 2.565995 9.703484 37 H 10.040384 8.016916 8.055385 3.346183 7.734632 38 H 11.857688 9.960252 9.809185 4.102894 5.626935 39 H 13.960913 12.182275 11.890205 5.843238 3.488145 40 H 12.523117 11.279112 10.552422 4.848433 3.489157 41 H 10.101781 8.806669 8.111386 2.457097 5.644322 42 H 3.934302 3.309055 2.068598 4.953961 12.122423 43 H 4.151280 2.778000 2.083207 5.076884 12.376304 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538733 0.000000 14 C 4.071213 3.612100 1.516208 0.000000 15 C 4.722388 4.145100 2.695377 1.567215 0.000000 16 C 5.119112 5.058562 3.898469 2.589744 1.478807 17 C 5.840232 5.742632 4.984927 3.820046 2.449963 18 C 6.404627 5.876230 5.301485 4.368022 2.816774 19 C 5.879496 4.964887 4.502339 3.883117 2.436575 20 C 4.945180 3.923192 3.175610 2.672041 1.469110 21 C 5.501304 4.801016 2.594303 1.467668 1.580074 22 C 6.623490 6.177552 3.870906 2.617309 2.687447 23 C 8.502752 8.397954 6.064490 4.789599 4.902266 24 C 8.809127 8.383294 6.024069 4.833442 4.741537 25 C 10.211661 9.655735 7.300481 6.185180 5.973820 26 C 11.292599 10.882779 8.498276 7.339366 7.182944 27 C 12.585346 12.073092 9.696007 8.585194 8.356608 28 C 12.903630 12.176255 9.858049 8.844190 8.509097 29 C 11.978361 11.100995 8.854005 7.920747 7.523682 30 C 10.614373 9.797954 7.527555 6.552801 6.198327 31 C 14.300184 13.511610 11.214415 10.236630 9.864617 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880077 4.054572 4.431680 34 H 5.195889 5.483397 4.174776 2.766819 2.218763 35 H 7.461597 6.923778 6.344805 5.376468 3.812835 36 H 5.974545 4.904121 2.751061 2.175347 2.208846 37 H 9.267815 9.315382 7.002116 5.728811 5.881809 38 H 11.217760 11.003845 8.617465 7.404306 7.351760 39 H 13.433026 13.014272 10.619989 9.482266 9.289098 40 H 12.408874 11.374628 9.222729 8.393188 7.925124 41 H 9.943199 8.982207 6.796782 5.918968 5.502733 42 H 4.148554 2.668222 1.085169 2.174631 2.906551 43 H 3.892871 3.180832 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639135 3.742177 4.081582 3.659909 2.647775 22 C 3.118969 4.178468 4.709158 4.631650 3.880469 23 C 4.785138 5.668904 6.416722 6.694777 6.158037 24 C 4.863328 5.629864 6.078402 6.235098 5.775632 25 C 6.109167 6.702019 6.964791 7.140322 6.829952 26 C 7.157721 7.722990 8.095751 8.395611 8.120364 27 C 8.362842 8.826878 9.067031 9.361615 9.176840 28 C 8.660543 9.039453 9.057606 9.245004 9.132639 29 C 7.824181 8.191460 8.068130 8.127096 8.012991 30 C 6.522416 6.990635 6.963852 6.999214 6.783727 31 C 10.020200 10.327487 10.262297 10.451583 10.408372 32 H 5.667115 6.319743 7.009578 6.635756 5.801743 33 H 5.513843 6.104644 5.988980 4.901072 3.914433 34 H 1.081342 2.107930 3.395055 3.852323 3.427162 35 H 3.307280 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396284 4.401362 3.723682 2.718981 37 H 5.620591 6.454104 7.289136 7.668451 7.171265 38 H 7.193202 7.819340 8.373730 8.754148 8.428570 39 H 9.210402 9.666844 9.977743 10.339407 10.163874 40 H 8.327894 8.616950 8.316895 8.281121 8.233459 41 H 5.995853 6.453219 6.283454 6.169615 5.937927 42 H 4.304061 5.235824 5.257136 4.249770 2.949832 43 H 4.681010 5.871119 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772867 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228454 32 H 6.332615 7.343035 9.050657 9.479273 10.912342 33 H 5.011425 6.459035 8.787387 8.609849 9.786635 34 H 2.953468 3.075182 4.323903 4.700247 6.035565 35 H 4.926039 5.369090 6.841655 6.420019 7.126930 36 H 1.084759 2.125341 4.475126 3.907335 4.938958 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144068 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760062 4.148671 6.475675 6.206989 7.351030 43 H 3.057451 4.072792 6.035225 6.085975 7.359047 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926722 13.248401 13.644704 12.777361 11.402823 33 H 11.074524 12.194875 12.175694 11.024127 9.776404 34 H 6.941796 8.218904 8.687059 7.990324 6.669819 35 H 8.193579 9.051986 8.975110 8.017495 7.039203 36 H 6.269775 7.328693 7.303777 6.204587 4.915541 37 H 2.911850 4.247454 5.289310 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631292 9.739443 9.746833 8.640128 7.374323 43 H 8.484735 9.690224 9.914066 8.977482 7.664013 31 32 33 34 35 31 C 0.000000 32 H 15.055512 0.000000 33 H 13.462518 4.166214 0.000000 34 H 10.077525 5.610826 6.084726 0.000000 35 H 10.094182 8.033213 6.981930 4.187721 0.000000 36 H 8.617826 6.902241 4.883703 3.962512 5.180007 37 H 6.628637 9.736498 9.759994 5.033675 7.658882 38 H 4.579181 11.773222 11.295934 6.817645 8.522632 39 H 2.673493 14.053233 13.177071 8.986861 9.937859 40 H 2.673744 13.256424 11.197341 8.613209 8.210615 41 H 4.593721 10.783830 8.886293 6.289807 6.408491 42 H 11.049269 5.198522 2.576441 4.789094 6.246651 43 H 11.269288 4.796672 3.546149 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633189 2.243273 0.000000 39 H 8.332283 4.693942 2.450941 0.000000 40 H 6.513240 6.336644 4.950816 4.297747 0.000000 41 H 4.096850 4.789742 4.289798 4.949459 2.475536 42 H 2.495791 7.477380 8.881624 10.716310 8.886679 43 H 3.193495 6.906277 8.548512 10.574651 9.391789 41 42 43 41 H 0.000000 42 H 6.535980 0.000000 43 H 7.008040 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200905 0.0637570 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3190991533 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000028 0.000024 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 2330 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2023 711. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000918 0.000000159 -0.000000512 2 9 0.000000612 0.000001951 -0.000000479 3 9 0.000001364 -0.000000193 0.000000643 4 8 -0.000000611 -0.000000066 -0.000000070 5 1 -0.000000389 0.000000027 -0.000000291 6 7 0.000000798 -0.000000321 0.000000573 7 7 0.000000024 -0.000000219 0.000000110 8 7 0.000000466 -0.000000500 0.000000383 9 7 -0.000000317 -0.000000214 -0.000000013 10 7 -0.000000658 -0.000000396 0.000000121 11 6 0.000000394 0.000000122 -0.000000003 12 6 0.000000865 -0.000000372 0.000000557 13 6 0.000000253 -0.000000762 0.000000391 14 6 0.000000227 0.000000196 0.000000122 15 6 0.000000302 0.000000014 -0.000000069 16 6 0.000000461 0.000000785 -0.000000179 17 6 0.000000713 0.000001597 -0.000000162 18 6 0.000001239 0.000001151 0.000000105 19 6 0.000001495 0.000000736 0.000000414 20 6 0.000001264 0.000000400 0.000000480 21 6 0.000000121 -0.000000389 0.000000330 22 6 -0.000000419 -0.000000089 -0.000000202 23 6 -0.000001320 0.000000021 -0.000000489 24 6 -0.000000650 -0.000000104 -0.000000339 25 6 -0.000000744 -0.000000239 -0.000000266 26 6 -0.000001239 -0.000000098 -0.000000385 27 6 -0.000001158 -0.000000231 -0.000000555 28 6 -0.000000625 -0.000000266 -0.000000158 29 6 -0.000000206 -0.000000556 0.000000042 30 6 -0.000000187 -0.000000214 0.000000105 31 6 -0.000000602 -0.000000571 -0.000000349 32 1 0.000000159 0.000000248 -0.000000007 33 1 0.000001268 -0.000000729 0.000000793 34 1 -0.000000105 0.000000981 -0.000000405 35 1 0.000001572 0.000001588 0.000000079 36 1 0.000000410 -0.000000598 0.000000306 37 1 -0.000001567 0.000000197 -0.000000789 38 1 -0.000001562 0.000000083 -0.000000730 39 1 -0.000001535 -0.000000075 -0.000000656 40 1 0.000000215 -0.000000601 0.000000328 41 1 0.000000148 -0.000000493 0.000000274 42 1 0.000000642 -0.000000909 0.000000613 43 1 -0.000000199 -0.000001050 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 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 0.000000233 RMS 0.000000040 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 27 32 DE= 1.50D-11 DEPred=-1.98D-11 R=-7.56D-01 Trust test=-7.56D-01 RLast= 1.01D-04 DXMaxT set to 7.50D-02 ITU= -1 -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 --- 0.00067 0.00205 0.00285 0.00376 0.00987 Eigenvalues --- 0.01259 0.01464 0.01489 0.01546 0.01809 Eigenvalues --- 0.01854 0.01899 0.01928 0.02044 0.02100 Eigenvalues --- 0.02119 0.02170 0.02180 0.02203 0.02209 Eigenvalues --- 0.02213 0.02233 0.02241 0.02249 0.02381 Eigenvalues --- 0.02435 0.02459 0.02538 0.02601 0.02611 Eigenvalues --- 0.02857 0.03607 0.04162 0.05298 0.05577 Eigenvalues --- 0.05655 0.05742 0.05963 0.06543 0.07460 Eigenvalues --- 0.08020 0.08652 0.09185 0.10093 0.12508 Eigenvalues --- 0.13023 0.14728 0.15772 0.15873 0.15948 Eigenvalues --- 0.15982 0.16001 0.16003 0.16013 0.16119 Eigenvalues --- 0.16458 0.17723 0.19367 0.20286 0.21079 Eigenvalues --- 0.22009 0.22260 0.22857 0.22922 0.23889 Eigenvalues --- 0.24042 0.24173 0.24375 0.24404 0.24989 Eigenvalues --- 0.25086 0.25721 0.25873 0.26589 0.27926 Eigenvalues --- 0.29296 0.29993 0.30702 0.31805 0.32499 Eigenvalues --- 0.33240 0.33931 0.34403 0.34994 0.35095 Eigenvalues --- 0.35268 0.35332 0.35403 0.35430 0.35476 Eigenvalues --- 0.35539 0.35613 0.35773 0.35798 0.35892 Eigenvalues --- 0.35990 0.36186 0.36789 0.40379 0.42273 Eigenvalues --- 0.42758 0.43862 0.44182 0.46033 0.46400 Eigenvalues --- 0.46949 0.47950 0.48298 0.49360 0.49983 Eigenvalues --- 0.50687 0.51181 0.52147 0.52377 0.53384 Eigenvalues --- 0.55365 0.56356 0.56771 0.58889 0.60767 Eigenvalues --- 0.64961 0.67314 1.33126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.32145226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70604 0.29396 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 0.00000 -0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 -0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 -0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94634 0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08083 -0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10300 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 -0.00000 2.08275 A33 2.09987 0.00000 -0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14696 -0.00000 0.00000 -0.00000 -0.00000 2.14696 A47 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 -0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 -0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 -0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 0.00000 0.00000 1.73458 D7 2.95563 -0.00000 -0.00000 0.00000 0.00000 2.95563 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 0.00000 -3.12968 D19 0.00972 0.00000 -0.00000 0.00000 0.00000 0.00972 D20 -0.87136 -0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 0.00000 -0.00000 -0.00000 -3.02772 D22 1.18530 -0.00000 0.00000 -0.00000 -0.00000 1.18530 D23 2.25165 -0.00000 0.00000 -0.00000 -0.00000 2.25165 D24 0.09530 -0.00000 0.00000 -0.00000 -0.00000 0.09530 D25 -1.97487 -0.00000 0.00000 -0.00000 -0.00000 -1.97487 D26 -0.00793 -0.00000 -0.00000 0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 -0.00000 0.00000 0.00000 -3.12562 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14929 0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85794 0.00000 -0.00000 0.00000 -0.00000 2.85794 D38 1.54945 -0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 -0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85491 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 0.00000 -0.00000 -0.00000 -0.00000 0.30109 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 0.00000 -0.00000 2.89626 D51 2.31864 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03501 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04465 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 0.00000 0.49314 D57 1.19641 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 -0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 0.00000 -0.21352 D60 -2.56588 -0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31373 -0.00000 -0.00000 -0.00000 -0.00000 2.31373 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00000 0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09335 0.00000 -0.00000 0.00001 0.00000 -0.09334 D76 3.02132 0.00000 -0.00000 0.00000 0.00000 3.02132 D77 1.24513 0.00000 -0.00000 0.00001 0.00000 1.24513 D78 -1.92339 0.00000 -0.00000 0.00000 0.00000 -1.92339 D79 -2.68967 0.00000 -0.00000 0.00000 0.00000 -2.68967 D80 0.42500 0.00000 -0.00000 0.00000 0.00000 0.42500 D81 0.00550 0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13929 -0.00000 -0.00001 -0.00000 -0.00001 -3.13931 D86 0.00229 -0.00000 -0.00001 -0.00000 -0.00001 0.00228 D87 0.00176 -0.00000 -0.00001 0.00000 -0.00001 0.00174 D88 -3.13984 -0.00000 -0.00001 0.00000 -0.00001 -3.13986 D89 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D90 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D95 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D100 -0.00040 -0.00000 0.00000 -0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 0.00000 -0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.139919D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728829 5.277935 7.316781 2 9 0 -1.125666 7.880307 3.771351 3 9 0 3.832362 9.717974 3.954477 4 8 0 3.138744 5.678178 4.877469 5 1 0 3.377165 5.429822 3.958309 6 7 0 5.322752 7.403089 0.970488 7 7 0 4.498325 5.999976 2.520859 8 7 0 4.998408 7.112430 3.111068 9 7 0 2.015983 7.547906 8.471431 10 7 0 -0.444535 9.372459 15.439513 11 6 0 4.713149 6.224591 1.238930 12 6 0 5.480135 7.934853 2.169666 13 6 0 4.933344 7.261399 4.555593 14 6 0 3.529273 6.988485 5.058574 15 6 0 2.380143 8.045001 4.919166 16 6 0 1.043545 7.521092 4.564348 17 6 0 0.089433 8.349160 4.105252 18 6 0 0.282135 9.779893 4.196164 19 6 0 1.557717 10.217349 4.183357 20 6 0 2.589035 9.396521 4.382468 21 6 0 3.037535 7.616464 6.290598 22 6 0 2.288283 6.928979 7.362203 23 6 0 1.086605 5.483353 8.893702 24 6 0 1.331601 6.744131 9.356561 25 6 0 0.942202 7.293465 10.668431 26 6 0 0.248438 6.521603 11.607195 27 6 0 -0.110360 7.050904 12.833838 28 6 0 0.222778 8.373315 13.143686 29 6 0 0.915636 9.154598 12.215045 30 6 0 1.269319 8.614589 10.990487 31 6 0 -0.146542 8.926229 14.413900 32 1 0 4.420074 5.514102 0.479343 33 1 0 5.925488 8.891633 2.398550 34 1 0 0.837034 6.467190 4.690617 35 1 0 -0.579600 10.399869 4.437266 36 1 0 3.644139 8.421702 6.691004 37 1 0 0.575971 4.668844 9.384837 38 1 0 -0.017389 5.494972 11.384264 39 1 0 -0.647595 6.444894 13.553965 40 1 0 1.173657 10.179465 12.455486 41 1 0 1.805927 9.213395 10.265686 42 1 0 5.276778 8.258770 4.810335 43 1 0 5.594744 6.525110 5.018735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243143 0.000000 3 F 5.953476 5.290803 0.000000 4 O 2.845750 4.925247 4.201544 0.000000 5 H 3.744251 5.129846 4.312245 0.981520 0.000000 6 N 7.596578 7.046607 4.060067 4.796845 4.075066 7 N 5.585008 6.060417 4.040083 2.739640 1.910062 8 N 5.634140 6.207245 2.976552 2.938640 2.485440 9 N 2.562897 5.663144 5.330225 4.203931 5.167918 10 N 9.352401 11.782888 12.260395 11.749228 12.726658 11 C 6.836855 6.576193 4.511508 4.002036 3.132336 12 C 6.901036 6.797425 3.013341 4.231654 3.727855 13 C 4.671959 6.140822 2.758308 2.414702 2.476513 14 C 3.356647 4.911288 2.959899 1.379209 1.913936 15 C 3.718792 3.692600 2.416279 2.485773 2.959132 16 C 3.616249 2.337382 3.602184 2.807889 3.191626 17 C 4.736450 1.344537 3.988221 4.126592 4.399239 18 C 5.665580 2.402249 3.558983 5.044646 5.344053 19 C 5.851960 3.582187 2.340037 4.856492 5.126544 20 C 5.129609 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873239 3.241227 2.400861 3.215016 22 C 1.743846 5.045224 4.666398 2.908899 3.875518 23 C 1.715030 6.072727 7.061667 4.514350 5.441290 24 C 2.543270 6.206740 6.654326 4.946138 5.920546 25 C 3.989323 7.224276 7.701197 6.400717 7.377530 26 C 4.705945 8.070607 9.034677 7.372546 8.335849 27 C 6.079799 9.156823 10.074789 8.703152 9.672939 28 C 6.767746 9.481667 9.963873 9.170439 10.148175 29 C 6.299427 8.779903 8.778477 8.418296 9.386521 30 C 4.984027 7.641403 7.569153 7.034646 8.002330 31 C 8.197327 10.738551 11.218648 10.596530 11.574142 32 H 7.351811 6.869605 5.485845 4.583911 3.632900 33 H 7.406737 7.254387 2.735859 4.923137 4.572847 34 H 3.017675 2.587304 4.481237 2.440352 2.839837 35 H 6.313054 2.662673 4.490376 6.026129 6.370774 36 H 3.734070 5.618587 3.033863 3.327350 4.060818 37 H 2.444776 6.687322 8.098555 5.282321 6.154103 38 H 4.431795 8.054473 9.373157 7.234163 8.165296 39 H 6.775813 9.898913 11.087526 9.497672 10.454935 40 H 7.123166 9.272929 8.919016 9.030476 9.980811 41 H 4.918316 7.248982 6.647736 6.580809 7.521119 42 H 5.268357 6.497231 2.224434 3.351889 3.512468 43 H 4.667093 6.968244 3.799080 2.601766 2.691062 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630793 6.149633 0.000000 10 N 15.700086 14.237174 13.664696 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197962 1.339657 7.201550 14.603330 13 C 3.608974 2.433222 1.453643 4.891510 12.322251 14 C 4.483404 2.890710 2.442641 3.774996 11.368306 15 C 4.966192 3.797460 3.315754 3.605316 10.973543 16 C 5.589398 4.292453 4.233199 4.026370 11.131539 17 C 6.173283 5.240925 5.159064 4.839124 11.392881 18 C 6.439100 5.905140 5.525941 5.125027 11.274171 19 C 5.693687 5.403454 4.756961 5.071836 11.464026 20 C 4.805059 4.318275 3.555082 4.523868 11.465660 21 C 5.794077 4.354064 3.769414 2.409212 9.945399 22 C 7.091319 5.402402 5.044857 1.299078 8.870277 23 C 9.187364 7.247059 7.169027 2.303136 7.766413 24 C 9.310732 7.570253 7.251710 1.377638 6.860399 25 C 10.641961 8.983432 8.579004 2.458567 5.385952 26 C 11.818004 10.044657 9.751690 3.743064 4.826412 27 C 13.053039 11.344688 10.983421 4.878415 3.505829 28 C 13.233965 11.694336 11.182571 5.072164 2.591219 29 C 12.203709 10.805764 10.184393 4.219818 3.506383 30 C 10.876508 9.433836 8.845780 2.835659 4.827577 31 C 14.593096 13.098937 12.550473 6.472188 1.157498 32 H 2.150424 2.099996 3.132905 8.590080 16.197469 33 H 2.149049 3.226985 2.129019 7.346409 14.521539 34 H 5.902282 4.281494 4.497593 4.105170 11.208112 35 H 7.472416 6.986917 6.609102 5.580791 11.050938 36 H 6.048109 4.897397 4.045266 2.565996 9.703484 37 H 10.040383 8.016917 8.055385 3.346183 7.734632 38 H 11.857688 9.960253 9.809188 4.102894 5.626935 39 H 13.960912 12.182276 11.890207 5.843237 3.488145 40 H 12.523117 11.279112 10.552420 4.848434 3.489157 41 H 10.101781 8.806669 8.111384 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953962 12.122423 43 H 4.151280 2.777999 2.083207 5.076884 12.376304 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612099 1.516208 0.000000 15 C 4.722389 4.145098 2.695377 1.567215 0.000000 16 C 5.119113 5.058561 3.898469 2.589744 1.478807 17 C 5.840235 5.742631 4.984928 3.820047 2.449963 18 C 6.404631 5.876229 5.301486 4.368021 2.816774 19 C 5.879500 4.964887 4.502340 3.883117 2.436574 20 C 4.945183 3.923191 3.175611 2.672041 1.469111 21 C 5.501304 4.801015 2.594303 1.467668 1.580074 22 C 6.623490 6.177552 3.870906 2.617309 2.687447 23 C 8.502752 8.397953 6.064490 4.789599 4.902266 24 C 8.809127 8.383294 6.024070 4.833443 4.741537 25 C 10.211661 9.655735 7.300482 6.185180 5.973820 26 C 11.292599 10.882779 8.498279 7.339367 7.182941 27 C 12.585346 12.073093 9.696010 8.585194 8.356606 28 C 12.903630 12.176254 9.858049 8.844191 8.509097 29 C 11.978361 11.100994 8.854004 7.920746 7.523684 30 C 10.614373 9.797953 7.527554 6.552801 6.198330 31 C 14.300185 13.511609 11.214416 10.236630 9.864617 32 H 1.080583 3.137030 4.464561 4.892513 5.502617 33 H 3.150809 1.079886 2.880078 4.054571 4.431677 34 H 5.195890 5.483395 4.174776 2.766820 2.218763 35 H 7.461602 6.923778 6.344805 5.376467 3.812834 36 H 5.974545 4.904121 2.751061 2.175347 2.208846 37 H 9.267815 9.315381 7.002116 5.728811 5.881809 38 H 11.217760 11.003845 8.617469 7.404307 7.351755 39 H 13.433026 13.014273 10.619993 9.482267 9.289094 40 H 12.408875 11.374627 9.222726 8.393188 7.925128 41 H 9.943200 8.982205 6.796778 5.918967 5.502739 42 H 4.148554 2.668222 1.085169 2.174631 2.906551 43 H 3.892871 3.180833 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742176 4.081581 3.659908 2.647775 22 C 3.118969 4.178467 4.709155 4.631648 3.880468 23 C 4.785138 5.668902 6.416720 6.694776 6.158036 24 C 4.863327 5.629861 6.078398 6.235095 5.775631 25 C 6.109166 6.702016 6.964786 7.140318 6.829951 26 C 7.157714 7.722979 8.095738 8.395602 8.120359 27 C 8.362837 8.826868 9.067019 9.361607 9.176835 28 C 8.660542 9.039450 9.057601 9.245000 9.132637 29 C 7.824184 8.191463 8.068132 8.127098 8.012992 30 C 6.522421 6.990640 6.963856 6.999217 6.783729 31 C 10.020199 10.327483 10.262291 10.451579 10.408370 32 H 5.667117 6.319748 7.009584 6.635762 5.801746 33 H 5.513840 6.104641 5.988977 4.901069 3.914430 34 H 1.081342 2.107930 3.395055 3.852323 3.427162 35 H 3.307280 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396283 4.401361 3.723681 2.718980 37 H 5.620592 6.454104 7.289134 7.668450 7.171265 38 H 7.193191 7.819323 8.373711 8.754135 8.428563 39 H 9.210394 9.666830 9.977727 10.339396 10.163868 40 H 8.327901 8.616958 8.316903 8.281127 8.233463 41 H 5.995863 6.453231 6.283467 6.169624 5.937933 42 H 4.304062 5.235825 5.257136 4.249770 2.949832 43 H 4.681011 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228454 32 H 6.332616 7.343035 9.050657 9.479274 10.912343 33 H 5.011424 6.459034 8.787387 8.609848 9.786634 34 H 2.953468 3.075182 4.323904 4.700247 6.035565 35 H 4.926037 5.369086 6.841651 6.420013 7.126923 36 H 1.084759 2.125341 4.475126 3.907336 4.938958 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760063 4.148672 6.475676 6.206990 7.351030 43 H 3.057451 4.072792 6.035225 6.085975 7.359048 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926722 13.248401 13.644704 12.777362 11.402825 33 H 11.074524 12.194875 12.175693 11.024125 9.776402 34 H 6.941791 8.218900 8.687059 7.990328 6.669824 35 H 8.193563 9.051970 8.975103 8.017497 7.039206 36 H 6.269777 7.328694 7.303777 6.204586 4.915539 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631295 9.739445 9.746834 8.640127 7.374321 43 H 8.484740 9.690227 9.914066 8.977479 7.664009 31 32 33 34 35 31 C 0.000000 32 H 15.055512 0.000000 33 H 13.462518 4.166214 0.000000 34 H 10.077526 5.610827 6.084723 0.000000 35 H 10.094175 8.033219 6.981927 4.187721 0.000000 36 H 8.617826 6.902242 4.883702 3.962512 5.180004 37 H 6.628637 9.736498 9.759994 5.033676 7.658880 38 H 4.579181 11.773221 11.295935 6.817636 8.522610 39 H 2.673493 14.053233 13.177072 8.986854 9.937839 40 H 2.673744 13.256426 11.197338 8.613216 8.210624 41 H 4.593721 10.783832 8.886290 6.289816 6.408504 42 H 11.049269 5.198523 2.576441 4.789094 6.246651 43 H 11.269289 4.796672 3.546151 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633192 2.243273 0.000000 39 H 8.332285 4.693942 2.450941 0.000000 40 H 6.513238 6.336644 4.950816 4.297747 0.000000 41 H 4.096847 4.789742 4.289799 4.949459 2.475537 42 H 2.495791 7.477381 8.881629 10.716314 8.886676 43 H 3.193494 6.906276 8.548520 10.574657 9.391783 41 42 43 41 H 0.000000 42 H 6.535975 0.000000 43 H 7.008032 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200905 0.0637570 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3191135111 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000010 -0.000007 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1152 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1936 34. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 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 -0.000000973 0.000000159 -0.000000506 2 9 0.000000625 0.000001953 -0.000000472 3 9 0.000001270 -0.000000193 0.000000691 4 8 -0.000000551 -0.000000128 -0.000000164 5 1 -0.000000420 0.000000045 -0.000000234 6 7 0.000000841 -0.000000267 0.000000517 7 7 -0.000000003 -0.000000179 0.000000136 8 7 0.000000443 -0.000000517 0.000000348 9 7 -0.000000256 -0.000000208 -0.000000009 10 7 -0.000000675 -0.000000396 0.000000133 11 6 0.000000396 0.000000104 0.000000069 12 6 0.000000859 -0.000000431 0.000000572 13 6 0.000000271 -0.000000742 0.000000363 14 6 0.000000152 0.000000057 0.000000122 15 6 0.000000377 0.000000214 -0.000000029 16 6 0.000000394 0.000000835 -0.000000171 17 6 0.000000716 0.000001416 -0.000000166 18 6 0.000001302 0.000001256 0.000000077 19 6 0.000001644 0.000000672 0.000000463 20 6 0.000001214 0.000000400 0.000000334 21 6 0.000000110 -0.000000306 0.000000298 22 6 -0.000000362 -0.000000158 -0.000000133 23 6 -0.000001246 0.000000027 -0.000000506 24 6 -0.000000711 -0.000000119 -0.000000354 25 6 -0.000000728 -0.000000216 -0.000000256 26 6 -0.000001221 -0.000000106 -0.000000403 27 6 -0.000001120 -0.000000145 -0.000000478 28 6 -0.000000654 -0.000000276 -0.000000107 29 6 -0.000000255 -0.000000544 0.000000113 30 6 -0.000000219 -0.000000262 0.000000084 31 6 -0.000000543 -0.000000615 -0.000000467 32 1 0.000000148 0.000000253 -0.000000011 33 1 0.000001271 -0.000000737 0.000000811 34 1 -0.000000109 0.000000956 -0.000000409 35 1 0.000001517 0.000001612 0.000000085 36 1 0.000000391 -0.000000571 0.000000342 37 1 -0.000001591 0.000000204 -0.000000795 38 1 -0.000001539 0.000000065 -0.000000727 39 1 -0.000001494 -0.000000083 -0.000000659 40 1 0.000000174 -0.000000608 0.000000298 41 1 0.000000113 -0.000000474 0.000000239 42 1 0.000000629 -0.000000895 0.000000615 43 1 -0.000000187 -0.000001053 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001953 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 0.000000045 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 27 33 DE= -1.09D-11 DEPred=-3.14D-12 R= 3.48D+00 Trust test= 3.48D+00 RLast= 3.07D-05 DXMaxT set to 7.50D-02 ITU= 0 -1 -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 --- 0.00044 0.00209 0.00222 0.00399 0.01012 Eigenvalues --- 0.01253 0.01461 0.01530 0.01578 0.01810 Eigenvalues --- 0.01853 0.01899 0.01928 0.02046 0.02101 Eigenvalues --- 0.02119 0.02170 0.02178 0.02204 0.02210 Eigenvalues --- 0.02213 0.02233 0.02241 0.02251 0.02394 Eigenvalues --- 0.02445 0.02469 0.02538 0.02600 0.02612 Eigenvalues --- 0.02894 0.03620 0.04124 0.05330 0.05590 Eigenvalues --- 0.05674 0.05759 0.05996 0.06530 0.07472 Eigenvalues --- 0.08112 0.08646 0.09175 0.10095 0.12582 Eigenvalues --- 0.13064 0.14678 0.15851 0.15890 0.15948 Eigenvalues --- 0.15993 0.16002 0.16010 0.16017 0.16130 Eigenvalues --- 0.16613 0.17666 0.19547 0.20282 0.21064 Eigenvalues --- 0.22041 0.22361 0.22848 0.22921 0.23897 Eigenvalues --- 0.24071 0.24199 0.24389 0.24503 0.24992 Eigenvalues --- 0.25095 0.25735 0.25892 0.26638 0.28122 Eigenvalues --- 0.29482 0.30015 0.31009 0.31927 0.32464 Eigenvalues --- 0.33237 0.33986 0.34463 0.35008 0.35090 Eigenvalues --- 0.35275 0.35335 0.35408 0.35429 0.35476 Eigenvalues --- 0.35534 0.35619 0.35770 0.35798 0.35890 Eigenvalues --- 0.35992 0.36176 0.36797 0.40455 0.42343 Eigenvalues --- 0.42757 0.43783 0.44557 0.46030 0.46497 Eigenvalues --- 0.46948 0.47996 0.48316 0.49501 0.50057 Eigenvalues --- 0.50874 0.51540 0.52342 0.52421 0.53400 Eigenvalues --- 0.55766 0.56334 0.57031 0.58889 0.60995 Eigenvalues --- 0.64953 0.67305 1.37601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.95152179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20377 0.79623 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 -0.00000 0.00000 2.60336 R15 2.18736 0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 0.00000 -0.00000 2.77622 R25 2.98591 0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 -0.00000 0.00000 2.73351 R29 2.54843 0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 -0.00000 1.86981 A3 1.79676 0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 -0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 -0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 0.00000 -0.00000 2.15126 A28 1.94635 0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08083 -0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 -0.00000 0.00000 -0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 -0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 0.00000 2.17257 A40 2.13013 0.00000 -0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 0.00000 2.05395 A42 2.11431 0.00000 -0.00000 0.00000 0.00000 2.11431 A43 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 0.00000 2.02652 A46 2.14696 0.00000 0.00000 -0.00000 -0.00000 2.14696 A47 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 -0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 -0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 0.00000 0.00000 1.73458 D7 2.95563 -0.00000 -0.00000 0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 0.00000 3.12661 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 -0.00000 -3.12968 D19 0.00972 0.00000 -0.00000 0.00000 0.00000 0.00972 D20 -0.87137 0.00000 0.00000 -0.00000 0.00000 -0.87137 D21 -3.02772 0.00000 0.00000 -0.00000 0.00000 -3.02772 D22 1.18530 0.00000 0.00000 -0.00000 0.00000 1.18530 D23 2.25165 0.00000 0.00000 -0.00000 0.00000 2.25165 D24 0.09530 -0.00000 0.00000 -0.00000 0.00000 0.09530 D25 -1.97487 -0.00000 0.00000 -0.00000 0.00000 -1.97487 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 -0.00000 0.00000 0.00000 -3.12561 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 0.00000 -0.00000 0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 -0.00000 0.00000 -0.92431 D37 2.85794 0.00000 0.00000 0.00000 0.00000 2.85794 D38 1.54945 -0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 0.00000 -0.07442 D43 0.10018 0.00000 0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 0.00000 0.00000 -0.00000 -0.00000 0.30109 D49 -0.25974 -0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 -0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 -0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 -0.00000 0.00000 0.00000 -2.56588 D61 2.31373 0.00000 0.00000 -0.00000 0.00000 2.31373 D62 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 -0.00000 0.00000 0.00000 -2.84762 D68 0.47167 0.00000 -0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 -0.00000 -0.24084 D75 -0.09334 0.00000 -0.00000 0.00001 0.00000 -0.09334 D76 3.02132 0.00000 -0.00000 0.00000 0.00000 3.02133 D77 1.24513 0.00000 -0.00000 0.00000 0.00000 1.24513 D78 -1.92339 0.00000 -0.00000 0.00000 0.00000 -1.92339 D79 -2.68967 0.00000 -0.00000 0.00000 0.00000 -2.68966 D80 0.42500 0.00000 -0.00000 0.00000 0.00000 0.42500 D81 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 -0.00000 0.00000 -0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13931 0.00000 0.00001 -0.00000 0.00001 -3.13930 D86 0.00228 0.00000 0.00001 -0.00000 0.00001 0.00229 D87 0.00174 0.00000 0.00001 -0.00000 0.00001 0.00175 D88 -3.13986 0.00000 0.00001 -0.00000 0.00001 -3.13985 D89 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 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 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.390094D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728833 5.277934 7.316782 2 9 0 -1.125666 7.880316 3.771358 3 9 0 3.832367 9.717972 3.954478 4 8 0 3.138741 5.678177 4.877468 5 1 0 3.377162 5.429822 3.958307 6 7 0 5.322750 7.403088 0.970486 7 7 0 4.498321 5.999975 2.520857 8 7 0 4.998407 7.112427 3.111066 9 7 0 2.015984 7.547905 8.471431 10 7 0 -0.444544 9.372461 15.439509 11 6 0 4.713145 6.224590 1.238928 12 6 0 5.480135 7.934850 2.169665 13 6 0 4.933345 7.261395 4.555591 14 6 0 3.529273 6.988484 5.058573 15 6 0 2.380145 8.045002 4.919168 16 6 0 1.043545 7.521096 4.564351 17 6 0 0.089435 8.349166 4.105257 18 6 0 0.282140 9.779899 4.196170 19 6 0 1.557723 10.217352 4.183361 20 6 0 2.589039 9.396521 4.382470 21 6 0 3.037538 7.616463 6.290599 22 6 0 2.288285 6.928978 7.362204 23 6 0 1.086608 5.483351 8.893703 24 6 0 1.331603 6.744130 9.356561 25 6 0 0.942202 7.293465 10.668430 26 6 0 0.248449 6.521598 11.607199 27 6 0 -0.110352 7.050900 12.833841 28 6 0 0.222774 8.373315 13.143684 29 6 0 0.915622 9.154602 12.215038 30 6 0 1.269308 8.614593 10.990481 31 6 0 -0.146549 8.926231 14.413896 32 1 0 4.420066 5.514103 0.479341 33 1 0 5.925490 8.891629 2.398549 34 1 0 0.837033 6.467194 4.690619 35 1 0 -0.579593 10.399877 4.437274 36 1 0 3.644144 8.421699 6.691005 37 1 0 0.575974 4.668843 9.384837 38 1 0 -0.017369 5.494964 11.384272 39 1 0 -0.647578 6.444888 13.553971 40 1 0 1.173633 10.179472 12.455476 41 1 0 1.805907 9.213402 10.265677 42 1 0 5.276781 8.258766 4.810334 43 1 0 5.594743 6.525105 5.018732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243147 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845749 4.925247 4.201544 0.000000 5 H 3.744250 5.129846 4.312245 0.981520 0.000000 6 N 7.596578 7.046609 4.060066 4.796845 4.075066 7 N 5.585007 6.060418 4.040083 2.739640 1.910061 8 N 5.634139 6.207246 2.976551 2.938640 2.485440 9 N 2.562897 5.663140 5.330226 4.203931 5.167918 10 N 9.352401 11.782876 12.260395 11.749228 12.726658 11 C 6.836855 6.576194 4.511507 4.002036 3.132336 12 C 6.901035 6.797426 3.013341 4.231655 3.727856 13 C 4.671958 6.140822 2.758308 2.414702 2.476513 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718794 3.692600 2.416279 2.485773 2.959132 16 C 3.616251 2.337382 3.602184 2.807889 3.191627 17 C 4.736452 1.344537 3.988221 4.126592 4.399240 18 C 5.665582 2.402249 3.558983 5.044646 5.344053 19 C 5.851962 3.582187 2.340037 4.856492 5.126544 20 C 5.129610 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873239 3.241228 2.400861 3.215016 22 C 1.743846 5.045224 4.666398 2.908898 3.875517 23 C 1.715030 6.072727 7.061668 4.514349 5.441290 24 C 2.543270 6.206737 6.654327 4.946138 5.920546 25 C 3.989323 7.224270 7.701198 6.400717 7.377530 26 C 4.705945 8.070608 9.034679 7.372546 8.335849 27 C 6.079799 9.156822 10.074790 8.703151 9.672939 28 C 6.767746 9.481658 9.963873 9.170439 10.148175 29 C 6.299427 8.779886 8.778476 8.418297 9.386521 30 C 4.984027 7.641388 7.569152 7.034646 8.002330 31 C 8.197326 10.738540 11.218648 10.596530 11.574142 32 H 7.351810 6.869606 5.485844 4.583911 3.632900 33 H 7.406736 7.254389 2.735859 4.923138 4.572847 34 H 3.017677 2.587304 4.481237 2.440353 2.839837 35 H 6.313057 2.662673 4.490376 6.026129 6.370774 36 H 3.734069 5.618587 3.033864 3.327350 4.060818 37 H 2.444776 6.687323 8.098556 5.282320 6.154102 38 H 4.431795 8.054483 9.373159 7.234162 8.165295 39 H 6.775813 9.898916 11.087527 9.497672 10.454935 40 H 7.123166 9.272907 8.919014 9.030476 9.980811 41 H 4.918316 7.248960 6.647734 6.580810 7.521119 42 H 5.268356 6.497232 2.224434 3.351889 3.512468 43 H 4.667090 6.968245 3.799080 2.601766 2.691062 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630793 6.149634 0.000000 10 N 15.700087 14.237174 13.664697 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197962 1.339657 7.201551 14.603332 13 C 3.608974 2.433222 1.453643 4.891511 12.322254 14 C 4.483404 2.890710 2.442641 3.774996 11.368306 15 C 4.966192 3.797460 3.315754 3.605315 10.973540 16 C 5.589399 4.292453 4.233199 4.026367 11.131533 17 C 6.173285 5.240925 5.159064 4.839120 11.392871 18 C 6.439101 5.905140 5.525941 5.125024 11.274162 19 C 5.693688 5.403453 4.756961 5.071833 11.464020 20 C 4.805059 4.318274 3.555082 4.523867 11.465657 21 C 5.794077 4.354064 3.769415 2.409212 9.945399 22 C 7.091320 5.402402 5.044857 1.299078 8.870277 23 C 9.187364 7.247058 7.169027 2.303136 7.766413 24 C 9.310732 7.570252 7.251710 1.377638 6.860399 25 C 10.641961 8.983432 8.579005 2.458567 5.385952 26 C 11.818004 10.044656 9.751690 3.743064 4.826412 27 C 13.053039 11.344688 10.983421 4.878416 3.505828 28 C 13.233965 11.694336 11.182572 5.072164 2.591219 29 C 12.203710 10.805765 10.184395 4.219818 3.506383 30 C 10.876509 9.433837 8.845782 2.835659 4.827577 31 C 14.593097 13.098938 12.550475 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197468 33 H 2.149049 3.226985 2.129020 7.346410 14.521541 34 H 5.902283 4.281494 4.497593 4.105168 11.208106 35 H 7.472417 6.986917 6.609102 5.580787 11.050927 36 H 6.048109 4.897397 4.045266 2.565997 9.703486 37 H 10.040383 8.016916 8.055384 3.346183 7.734632 38 H 11.857688 9.960252 9.809186 4.102894 5.626935 39 H 13.960912 12.182275 11.890207 5.843238 3.488146 40 H 12.523117 11.279113 10.552423 4.848434 3.489157 41 H 10.101782 8.806670 8.111387 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953963 12.122426 43 H 4.151280 2.777999 2.083207 5.076886 12.376308 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612100 1.516208 0.000000 15 C 4.722389 4.145099 2.695377 1.567214 0.000000 16 C 5.119114 5.058561 3.898469 2.589744 1.478807 17 C 5.840236 5.742632 4.984928 3.820047 2.449963 18 C 6.404631 5.876230 5.301486 4.368021 2.816774 19 C 5.879500 4.964887 4.502339 3.883117 2.436574 20 C 4.945183 3.923191 3.175611 2.672041 1.469111 21 C 5.501304 4.801016 2.594303 1.467668 1.580074 22 C 6.623490 6.177552 3.870906 2.617309 2.687447 23 C 8.502752 8.397953 6.064490 4.789599 4.902267 24 C 8.809127 8.383294 6.024070 4.833443 4.741536 25 C 10.211661 9.655736 7.300483 6.185180 5.973818 26 C 11.292598 10.882779 8.498278 7.339366 7.182942 27 C 12.585345 12.073093 9.696010 8.585194 8.356606 28 C 12.903630 12.176255 9.858051 8.844191 8.509095 29 C 11.978361 11.100995 8.854008 7.920747 7.523680 30 C 10.614373 9.797955 7.527557 6.552802 6.198325 31 C 14.300185 13.511610 11.214418 10.236631 9.864614 32 H 1.080583 3.137030 4.464561 4.892512 5.502617 33 H 3.150809 1.079886 2.880078 4.054571 4.431678 34 H 5.195890 5.483396 4.174776 2.766820 2.218763 35 H 7.461602 6.923779 6.344805 5.376467 3.812834 36 H 5.974545 4.904121 2.751061 2.175347 2.208846 37 H 9.267814 9.315381 7.002116 5.728811 5.881810 38 H 11.217760 11.003844 8.617466 7.404306 7.351758 39 H 13.433026 13.014273 10.619992 9.482266 9.289096 40 H 12.408875 11.374629 9.222731 8.393189 7.925123 41 H 9.943200 8.982208 6.796784 5.918968 5.502733 42 H 4.148554 2.668222 1.085169 2.174631 2.906551 43 H 3.892871 3.180833 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639135 3.742176 4.081581 3.659908 2.647775 22 C 3.118968 4.178466 4.709154 4.631648 3.880468 23 C 4.785138 5.668903 6.416720 6.694776 6.158037 24 C 4.863325 5.629859 6.078396 6.235094 5.775630 25 C 6.109163 6.702011 6.964782 7.140315 6.829950 26 C 7.157715 7.722980 8.095740 8.395604 8.120361 27 C 8.362836 8.826867 9.067019 9.361607 9.176836 28 C 8.660537 9.039442 9.057593 9.244995 9.132635 29 C 7.824175 8.191450 8.068118 8.127088 8.012987 30 C 6.522412 6.990627 6.963842 6.999207 6.783724 31 C 10.020193 10.327475 10.262283 10.451573 10.408368 32 H 5.667118 6.319748 7.009584 6.635761 5.801746 33 H 5.513841 6.104643 5.988979 4.901070 3.914431 34 H 1.081342 2.107930 3.395055 3.852323 3.427162 35 H 3.307280 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396283 4.401360 3.723680 2.718980 37 H 5.620593 6.454104 7.289135 7.668451 7.171266 38 H 7.193197 7.819331 8.373720 8.754141 8.428567 39 H 9.210396 9.666833 9.977731 10.339399 10.163870 40 H 8.327889 8.616940 8.316883 8.281113 8.233456 41 H 5.995850 6.453213 6.283446 6.169609 5.937924 42 H 4.304062 5.235825 5.257136 4.249770 2.949832 43 H 4.681011 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343035 9.050656 9.479273 10.912342 33 H 5.011424 6.459035 8.787387 8.609848 9.786635 34 H 2.953468 3.075181 4.323904 4.700245 6.035562 35 H 4.926037 5.369085 6.841652 6.420010 7.126918 36 H 1.084759 2.125342 4.475127 3.907336 4.938959 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760063 4.148672 6.475676 6.206991 7.351032 43 H 3.057451 4.072792 6.035224 6.085976 7.359049 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926721 13.248400 13.644704 12.777361 11.402824 33 H 11.074524 12.194876 12.175695 11.024128 9.776405 34 H 6.941791 8.218899 8.687054 7.990320 6.669816 35 H 8.193566 9.051970 8.975094 8.017480 7.039190 36 H 6.269777 7.328695 7.303778 6.204589 4.915542 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631295 9.739446 9.746836 8.640131 7.374325 43 H 8.484738 9.690227 9.914070 8.977486 7.664016 31 32 33 34 35 31 C 0.000000 32 H 15.055512 0.000000 33 H 13.462520 4.166214 0.000000 34 H 10.077520 5.610827 6.084724 0.000000 35 H 10.094164 8.033219 6.981928 4.187721 0.000000 36 H 8.617828 6.902242 4.883703 3.962512 5.180004 37 H 6.628637 9.736497 9.759994 5.033676 7.658881 38 H 4.579181 11.773221 11.295935 6.817641 8.522620 39 H 2.673493 14.053232 13.177072 8.986855 9.937843 40 H 2.673744 13.256425 11.197342 8.613205 8.210599 41 H 4.593721 10.783831 8.886293 6.289805 6.408480 42 H 11.049272 5.198523 2.576441 4.789094 6.246651 43 H 11.269293 4.796672 3.546151 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633191 2.243273 0.000000 39 H 8.332285 4.693942 2.450941 0.000000 40 H 6.513241 6.336644 4.950816 4.297747 0.000000 41 H 4.096851 4.789742 4.289799 4.949459 2.475536 42 H 2.495791 7.477380 8.881626 10.716313 8.886682 43 H 3.193494 6.906275 8.548514 10.574655 9.391793 41 42 43 41 H 0.000000 42 H 6.535982 0.000000 43 H 7.008042 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200907 0.0637570 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3192101950 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2680. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2508 806. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2462 1662. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000983 0.000000142 -0.000000511 2 9 0.000000631 0.000001946 -0.000000469 3 9 0.000001301 -0.000000175 0.000000679 4 8 -0.000000529 -0.000000119 -0.000000166 5 1 -0.000000421 0.000000046 -0.000000237 6 7 0.000000830 -0.000000252 0.000000508 7 7 0.000000034 -0.000000197 0.000000131 8 7 0.000000429 -0.000000513 0.000000362 9 7 -0.000000265 -0.000000220 -0.000000005 10 7 -0.000000631 -0.000000451 0.000000024 11 6 0.000000398 0.000000093 0.000000084 12 6 0.000000846 -0.000000430 0.000000555 13 6 0.000000254 -0.000000755 0.000000361 14 6 0.000000152 0.000000057 0.000000121 15 6 0.000000375 0.000000172 -0.000000002 16 6 0.000000369 0.000000860 -0.000000184 17 6 0.000000733 0.000001436 -0.000000174 18 6 0.000001285 0.000001226 0.000000089 19 6 0.000001583 0.000000737 0.000000431 20 6 0.000001234 0.000000360 0.000000385 21 6 0.000000112 -0.000000313 0.000000272 22 6 -0.000000369 -0.000000154 -0.000000128 23 6 -0.000001228 0.000000046 -0.000000519 24 6 -0.000000720 -0.000000096 -0.000000332 25 6 -0.000000727 -0.000000208 -0.000000249 26 6 -0.000001240 -0.000000077 -0.000000472 27 6 -0.000001187 -0.000000226 -0.000000520 28 6 -0.000000634 -0.000000317 -0.000000173 29 6 -0.000000150 -0.000000495 0.000000061 30 6 -0.000000184 -0.000000333 0.000000072 31 6 -0.000000633 -0.000000483 -0.000000186 32 1 0.000000161 0.000000248 -0.000000011 33 1 0.000001260 -0.000000726 0.000000819 34 1 -0.000000107 0.000000957 -0.000000411 35 1 0.000001536 0.000001601 0.000000081 36 1 0.000000390 -0.000000563 0.000000348 37 1 -0.000001590 0.000000201 -0.000000795 38 1 -0.000001588 0.000000089 -0.000000742 39 1 -0.000001547 -0.000000064 -0.000000660 40 1 0.000000219 -0.000000615 0.000000336 41 1 0.000000153 -0.000000488 0.000000263 42 1 0.000000625 -0.000000890 0.000000617 43 1 -0.000000178 -0.000001055 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001946 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 0.000000164 RMS 0.000000039 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 27 34 DE= 3.18D-11 DEPred=-7.39D-12 R=-4.31D+00 Trust test=-4.31D+00 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -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 --- 0.00058 0.00188 0.00322 0.00359 0.00980 Eigenvalues --- 0.01229 0.01464 0.01498 0.01547 0.01809 Eigenvalues --- 0.01852 0.01896 0.01935 0.02042 0.02099 Eigenvalues --- 0.02119 0.02170 0.02180 0.02208 0.02211 Eigenvalues --- 0.02214 0.02233 0.02241 0.02253 0.02386 Eigenvalues --- 0.02431 0.02466 0.02539 0.02603 0.02615 Eigenvalues --- 0.02885 0.03625 0.04123 0.05316 0.05623 Eigenvalues --- 0.05681 0.05783 0.06040 0.06547 0.07474 Eigenvalues --- 0.07998 0.08592 0.09194 0.10095 0.12492 Eigenvalues --- 0.12977 0.14756 0.15780 0.15874 0.15945 Eigenvalues --- 0.15986 0.16001 0.16004 0.16013 0.16105 Eigenvalues --- 0.16491 0.17733 0.19530 0.20318 0.21117 Eigenvalues --- 0.22001 0.22227 0.22855 0.22916 0.23905 Eigenvalues --- 0.24059 0.24196 0.24349 0.24409 0.24989 Eigenvalues --- 0.25089 0.25740 0.25874 0.26650 0.27661 Eigenvalues --- 0.29202 0.30034 0.30643 0.31856 0.32525 Eigenvalues --- 0.33250 0.33912 0.34399 0.34993 0.35088 Eigenvalues --- 0.35276 0.35334 0.35408 0.35436 0.35476 Eigenvalues --- 0.35527 0.35617 0.35732 0.35787 0.35867 Eigenvalues --- 0.35981 0.36181 0.36841 0.40423 0.42264 Eigenvalues --- 0.42757 0.43856 0.44309 0.46033 0.46356 Eigenvalues --- 0.46960 0.47962 0.48309 0.49287 0.49912 Eigenvalues --- 0.50672 0.51164 0.52095 0.52509 0.53415 Eigenvalues --- 0.55090 0.56297 0.56764 0.58833 0.60841 Eigenvalues --- 0.64982 0.67502 1.33843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.84203440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51104 0.48896 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 -0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 0.00000 1.86981 A3 1.79676 0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08083 -0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 -0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 0.00000 -0.00000 2.17257 A40 2.13013 0.00000 -0.00000 0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11431 0.00000 -0.00000 0.00000 0.00000 2.11431 A43 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 0.00000 -0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14696 -0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 0.00000 0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00972 0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00000 -3.02772 D22 1.18530 -0.00000 -0.00000 -0.00000 -0.00000 1.18530 D23 2.25165 -0.00000 -0.00000 -0.00000 -0.00000 2.25165 D24 0.09530 -0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97487 -0.00000 -0.00000 -0.00000 -0.00000 -1.97487 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 -0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 0.00000 0.00000 -0.92431 D37 2.85794 0.00000 -0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 -0.00000 0.00000 1.54945 D39 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36107 D46 0.21177 -0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 -0.00000 0.00000 -2.85492 D48 0.30109 0.00000 0.00000 -0.00000 0.00000 0.30109 D49 -0.25974 -0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 0.00000 -0.00000 0.03502 D54 3.04466 0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 0.00000 -0.00000 -2.56588 D61 2.31373 -0.00000 -0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 0.00000 2.92332 D67 -2.84762 -0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 -0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09334 -0.00000 -0.00000 -0.00000 -0.00000 -0.09335 D76 3.02133 -0.00000 -0.00000 -0.00000 -0.00000 3.02132 D77 1.24513 -0.00000 -0.00000 -0.00000 -0.00000 1.24513 D78 -1.92339 -0.00000 -0.00000 -0.00000 -0.00000 -1.92339 D79 -2.68966 -0.00000 -0.00000 -0.00000 -0.00000 -2.68967 D80 0.42500 -0.00000 -0.00000 -0.00000 -0.00000 0.42500 D81 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D85 -3.13930 -0.00000 -0.00000 -0.00000 -0.00000 -3.13930 D86 0.00229 -0.00000 -0.00000 -0.00000 -0.00001 0.00228 D87 0.00175 -0.00000 -0.00001 -0.00000 -0.00001 0.00175 D88 -3.13985 -0.00000 -0.00001 -0.00000 -0.00001 -3.13985 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D93 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 -0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.363385D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728827 5.277937 7.316780 2 9 0 -1.125665 7.880309 3.771348 3 9 0 3.832364 9.717973 3.954477 4 8 0 3.138743 5.678178 4.877470 5 1 0 3.377165 5.429822 3.958310 6 7 0 5.322752 7.403088 0.970488 7 7 0 4.498326 5.999974 2.520861 8 7 0 4.998408 7.112428 3.111069 9 7 0 2.015982 7.547907 8.471431 10 7 0 -0.444533 9.372456 15.439515 11 6 0 4.713150 6.224589 1.238931 12 6 0 5.480135 7.934852 2.169667 13 6 0 4.933345 7.261398 4.555594 14 6 0 3.529273 6.988486 5.058574 15 6 0 2.380143 8.045002 4.919165 16 6 0 1.043545 7.521094 4.564346 17 6 0 0.089434 8.349161 4.105250 18 6 0 0.282137 9.779895 4.196162 19 6 0 1.557719 10.217350 4.183356 20 6 0 2.589036 9.396521 4.382467 21 6 0 3.037534 7.616465 6.290598 22 6 0 2.288282 6.928981 7.362203 23 6 0 1.086603 5.483354 8.893701 24 6 0 1.331599 6.744132 9.356561 25 6 0 0.942201 7.293466 10.668431 26 6 0 0.248442 6.521601 11.607197 27 6 0 -0.110356 7.050901 12.833840 28 6 0 0.222779 8.373313 13.143687 29 6 0 0.915633 9.154599 12.215044 30 6 0 1.269315 8.614590 10.990486 31 6 0 -0.146541 8.926227 14.413901 32 1 0 4.420074 5.514100 0.479345 33 1 0 5.925487 8.891632 2.398550 34 1 0 0.837034 6.467191 4.690616 35 1 0 -0.579598 10.399872 4.437264 36 1 0 3.644138 8.421704 6.691004 37 1 0 0.575968 4.668846 9.384835 38 1 0 -0.017382 5.494969 11.384267 39 1 0 -0.647586 6.444890 13.553968 40 1 0 1.173650 10.179466 12.455485 41 1 0 1.805919 9.213398 10.265684 42 1 0 5.276779 8.258770 4.810336 43 1 0 5.594743 6.525109 5.018736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243143 0.000000 3 F 5.953475 5.290803 0.000000 4 O 2.845749 4.925247 4.201544 0.000000 5 H 3.744250 5.129846 4.312245 0.981520 0.000000 6 N 7.596576 7.046605 4.060066 4.796844 4.075066 7 N 5.585007 6.060418 4.040084 2.739640 1.910062 8 N 5.634139 6.207245 2.976552 2.938640 2.485440 9 N 2.562897 5.663146 5.330226 4.203931 5.167917 10 N 9.352401 11.782892 12.260396 11.749227 12.726657 11 C 6.836854 6.576193 4.511508 4.002036 3.132336 12 C 6.901035 6.797423 3.013340 4.231654 3.727855 13 C 4.671959 6.140822 2.758308 2.414702 2.476513 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718792 3.692600 2.416279 2.485773 2.959132 16 C 3.616248 2.337382 3.602184 2.807889 3.191626 17 C 4.736449 1.344537 3.988221 4.126592 4.399239 18 C 5.665579 2.402249 3.558983 5.044646 5.344053 19 C 5.851959 3.582187 2.340037 4.856492 5.126544 20 C 5.129608 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873239 3.241227 2.400860 3.215016 22 C 1.743846 5.045225 4.666398 2.908898 3.875517 23 C 1.715031 6.072728 7.061667 4.514349 5.441289 24 C 2.543270 6.206742 6.654326 4.946137 5.920546 25 C 3.989323 7.224279 7.701198 6.400716 7.377529 26 C 4.705945 8.070612 9.034679 7.372545 8.335848 27 C 6.079798 9.156829 10.074790 8.703150 9.672938 28 C 6.767746 9.481671 9.963874 9.170438 10.148175 29 C 6.299427 8.779904 8.778478 8.418296 9.386520 30 C 4.984027 7.641403 7.569154 7.034645 8.002330 31 C 8.197326 10.738555 11.218649 10.596529 11.574141 32 H 7.351809 6.869604 5.485845 4.583911 3.632899 33 H 7.406736 7.254385 2.735857 4.923137 4.572847 34 H 3.017674 2.587304 4.481237 2.440352 2.839837 35 H 6.313054 2.662673 4.490376 6.026129 6.370774 36 H 3.734070 5.618587 3.033863 3.327350 4.060818 37 H 2.444776 6.687323 8.098555 5.282320 6.154102 38 H 4.431794 8.054481 9.373158 7.234161 8.165294 39 H 6.775813 9.898921 11.087527 9.497671 10.454934 40 H 7.123166 9.272929 8.919017 9.030475 9.980811 41 H 4.918316 7.248979 6.647737 6.580809 7.521119 42 H 5.268357 6.497232 2.224434 3.351889 3.512468 43 H 4.667092 6.968244 3.799080 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630793 6.149633 0.000000 10 N 15.700086 14.237174 13.664696 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197962 1.339657 7.201550 14.603330 13 C 3.608974 2.433222 1.453643 4.891510 12.322251 14 C 4.483403 2.890711 2.442641 3.774996 11.368306 15 C 4.966191 3.797461 3.315754 3.605317 10.973544 16 C 5.589397 4.292453 4.233199 4.026371 11.131541 17 C 6.173281 5.240926 5.159064 4.839125 11.392884 18 C 6.439098 5.905141 5.525941 5.125028 11.274175 19 C 5.693686 5.403455 4.756961 5.071836 11.464030 20 C 4.805058 4.318275 3.555082 4.523869 11.465663 21 C 5.794076 4.354065 3.769415 2.409212 9.945399 22 C 7.091319 5.402402 5.044857 1.299078 8.870277 23 C 9.187363 7.247058 7.169027 2.303136 7.766413 24 C 9.310732 7.570252 7.251710 1.377638 6.860398 25 C 10.641961 8.983432 8.579004 2.458567 5.385952 26 C 11.818004 10.044656 9.751690 3.743064 4.826412 27 C 13.053038 11.344688 10.983421 4.878415 3.505829 28 C 13.233965 11.694336 11.182571 5.072164 2.591219 29 C 12.203709 10.805764 10.184394 4.219818 3.506383 30 C 10.876508 9.433837 8.845781 2.835659 4.827576 31 C 14.593096 13.098937 12.550473 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197469 33 H 2.149049 3.226985 2.129020 7.346408 14.521540 34 H 5.902281 4.281494 4.497593 4.105172 11.208114 35 H 7.472414 6.986918 6.609102 5.580793 11.050944 36 H 6.048109 4.897398 4.045267 2.565996 9.703484 37 H 10.040382 8.016916 8.055384 3.346183 7.734631 38 H 11.857686 9.960252 9.809186 4.102894 5.626935 39 H 13.960911 12.182275 11.890206 5.843237 3.488146 40 H 12.523117 11.279113 10.552422 4.848434 3.489157 41 H 10.101782 8.806670 8.111385 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953962 12.122424 43 H 4.151281 2.777999 2.083207 5.076884 12.376303 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612099 1.516208 0.000000 15 C 4.722388 4.145097 2.695377 1.567214 0.000000 16 C 5.119113 5.058559 3.898469 2.589744 1.478807 17 C 5.840235 5.742630 4.984928 3.820047 2.449963 18 C 6.404631 5.876228 5.301486 4.368021 2.816774 19 C 5.879500 4.964885 4.502340 3.883117 2.436574 20 C 4.945183 3.923189 3.175611 2.672040 1.469111 21 C 5.501304 4.801015 2.594303 1.467668 1.580074 22 C 6.623489 6.177551 3.870906 2.617309 2.687448 23 C 8.502751 8.397953 6.064490 4.789599 4.902267 24 C 8.809127 8.383293 6.024069 4.833442 4.741538 25 C 10.211661 9.655735 7.300481 6.185180 5.973821 26 C 11.292598 10.882779 8.498277 7.339366 7.182943 27 C 12.585345 12.073092 9.696009 8.585194 8.356608 28 C 12.903630 12.176254 9.858049 8.844190 8.509099 29 C 11.978362 11.100994 8.854004 7.920747 7.523685 30 C 10.614373 9.797954 7.527554 6.552801 6.198330 31 C 14.300184 13.511609 11.214415 10.236630 9.864618 32 H 1.080583 3.137030 4.464561 4.892512 5.502617 33 H 3.150809 1.079886 2.880078 4.054570 4.431676 34 H 5.195889 5.483393 4.174777 2.766820 2.218763 35 H 7.461602 6.923776 6.344805 5.376467 3.812834 36 H 5.974545 4.904120 2.751061 2.175347 2.208846 37 H 9.267813 9.315380 7.002116 5.728811 5.881809 38 H 11.217759 11.003844 8.617467 7.404306 7.351757 39 H 13.433025 13.014272 10.619991 9.482266 9.289097 40 H 12.408875 11.374628 9.222727 8.393188 7.925129 41 H 9.943200 8.982206 6.796780 5.918967 5.502739 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180834 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742176 4.081581 3.659908 2.647775 22 C 3.118969 4.178467 4.709155 4.631648 3.880468 23 C 4.785138 5.668903 6.416720 6.694776 6.158036 24 C 4.863328 5.629863 6.078399 6.235096 5.775631 25 C 6.109168 6.702018 6.964788 7.140320 6.829952 26 C 7.157718 7.722983 8.095743 8.395606 8.120361 27 C 8.362840 8.826872 9.067025 9.361611 9.176838 28 C 8.660544 9.039453 9.057604 9.245003 9.132639 29 C 7.824185 8.191464 8.068133 8.127099 8.012993 30 C 6.522421 6.990640 6.963856 6.999217 6.783730 31 C 10.020201 10.327486 10.262295 10.451582 10.408373 32 H 5.667117 6.319748 7.009584 6.635762 5.801746 33 H 5.513838 6.104639 5.988975 4.901067 3.914428 34 H 1.081342 2.107930 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088618 2.160071 3.324148 36 H 3.478053 4.396283 4.401360 3.723680 2.718979 37 H 5.620592 6.454104 7.289135 7.668450 7.171265 38 H 7.193196 7.819329 8.373718 8.754139 8.428566 39 H 9.210398 9.666836 9.977734 10.339401 10.163871 40 H 8.327901 8.616958 8.316903 8.281127 8.233464 41 H 5.995862 6.453229 6.283464 6.169622 5.937932 42 H 4.304062 5.235826 5.257137 4.249771 2.949833 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702906 4.228453 32 H 6.332616 7.343035 9.050656 9.479273 10.912342 33 H 5.011423 6.459034 8.787386 8.609847 9.786634 34 H 2.953469 3.075183 4.323904 4.700248 6.035567 35 H 4.926037 5.369086 6.841652 6.420015 7.126926 36 H 1.084759 2.125342 4.475127 3.907336 4.938958 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148672 6.475676 6.206990 7.351031 43 H 3.057451 4.072792 6.035225 6.085974 7.359047 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926721 13.248400 13.644704 12.777362 11.402824 33 H 11.074524 12.194875 12.175693 11.024126 9.776403 34 H 6.941794 8.218903 8.687061 7.990329 6.669824 35 H 8.193570 9.051977 8.975108 8.017499 7.039207 36 H 6.269777 7.328694 7.303777 6.204587 4.915540 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631295 9.739445 9.746834 8.640128 7.374322 43 H 8.484737 9.690225 9.914065 8.977479 7.664010 31 32 33 34 35 31 C 0.000000 32 H 15.055512 0.000000 33 H 13.462518 4.166214 0.000000 34 H 10.077527 5.610826 6.084722 0.000000 35 H 10.094180 8.033219 6.981925 4.187721 0.000000 36 H 8.617827 6.902242 4.883702 3.962513 5.180004 37 H 6.628637 9.736496 9.759993 5.033676 7.658881 38 H 4.579181 11.773220 11.295934 6.817639 8.522618 39 H 2.673493 14.053232 13.177071 8.986858 9.937847 40 H 2.673744 13.256426 11.197340 8.613216 8.210623 41 H 4.593721 10.783832 8.886291 6.289815 6.408501 42 H 11.049270 5.198523 2.576441 4.789095 6.246652 43 H 11.269287 4.796671 3.546153 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633191 2.243273 0.000000 39 H 8.332285 4.693942 2.450941 0.000000 40 H 6.513239 6.336644 4.950816 4.297747 0.000000 41 H 4.096848 4.789742 4.289799 4.949459 2.475536 42 H 2.495792 7.477381 8.881628 10.716313 8.886678 43 H 3.193495 6.906275 8.548516 10.574654 9.391785 41 42 43 41 H 0.000000 42 H 6.535978 0.000000 43 H 7.008034 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200905 0.0637570 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3191188160 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2469. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2142 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2469. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1944 63. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000978 0.000000102 -0.000000493 2 9 0.000000589 0.000001940 -0.000000454 3 9 0.000001338 -0.000000158 0.000000638 4 8 -0.000000484 -0.000000083 -0.000000213 5 1 -0.000000429 0.000000043 -0.000000216 6 7 0.000000842 -0.000000237 0.000000477 7 7 -0.000000006 -0.000000165 0.000000092 8 7 0.000000440 -0.000000486 0.000000386 9 7 -0.000000317 -0.000000231 -0.000000046 10 7 -0.000000622 -0.000000518 -0.000000160 11 6 0.000000344 0.000000062 0.000000110 12 6 0.000000908 -0.000000488 0.000000565 13 6 0.000000227 -0.000000729 0.000000382 14 6 0.000000059 -0.000000032 0.000000109 15 6 0.000000445 0.000000172 0.000000025 16 6 0.000000359 0.000000901 -0.000000198 17 6 0.000000808 0.000001394 -0.000000172 18 6 0.000001298 0.000001256 0.000000125 19 6 0.000001477 0.000000834 0.000000393 20 6 0.000001222 0.000000260 0.000000433 21 6 0.000000132 -0.000000297 0.000000227 22 6 -0.000000348 -0.000000133 -0.000000119 23 6 -0.000001171 0.000000073 -0.000000539 24 6 -0.000000722 -0.000000083 -0.000000275 25 6 -0.000000711 -0.000000196 -0.000000232 26 6 -0.000001131 -0.000000085 -0.000000514 27 6 -0.000001167 -0.000000307 -0.000000498 28 6 -0.000000646 -0.000000373 -0.000000256 29 6 -0.000000163 -0.000000388 -0.000000021 30 6 -0.000000245 -0.000000412 0.000000014 31 6 -0.000000696 -0.000000332 0.000000160 32 1 0.000000148 0.000000262 -0.000000017 33 1 0.000001267 -0.000000724 0.000000838 34 1 -0.000000107 0.000000980 -0.000000420 35 1 0.000001566 0.000001581 0.000000096 36 1 0.000000384 -0.000000567 0.000000370 37 1 -0.000001597 0.000000194 -0.000000792 38 1 -0.000001543 0.000000075 -0.000000713 39 1 -0.000001515 -0.000000073 -0.000000624 40 1 0.000000158 -0.000000592 0.000000328 41 1 0.000000115 -0.000000469 0.000000246 42 1 0.000000616 -0.000000899 0.000000615 43 1 -0.000000146 -0.000001072 0.000000342 ------------------------------------------------------------------- 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 0.000000229 RMS 0.000000053 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 27 35 DE= -2.77D-11 DEPred=-5.36D-12 R= 5.17D+00 Trust test= 5.17D+00 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -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 --- 0.00034 0.00150 0.00213 0.00413 0.00985 Eigenvalues --- 0.01257 0.01466 0.01540 0.01622 0.01808 Eigenvalues --- 0.01851 0.01899 0.01934 0.02038 0.02100 Eigenvalues --- 0.02118 0.02170 0.02179 0.02187 0.02211 Eigenvalues --- 0.02215 0.02233 0.02241 0.02252 0.02407 Eigenvalues --- 0.02426 0.02475 0.02539 0.02599 0.02616 Eigenvalues --- 0.02900 0.03650 0.04078 0.05351 0.05613 Eigenvalues --- 0.05698 0.05797 0.06074 0.06540 0.07491 Eigenvalues --- 0.08138 0.08644 0.09189 0.10173 0.12666 Eigenvalues --- 0.13139 0.14658 0.15859 0.15916 0.15938 Eigenvalues --- 0.15999 0.16002 0.16010 0.16027 0.16126 Eigenvalues --- 0.16730 0.17634 0.19726 0.20306 0.21067 Eigenvalues --- 0.22049 0.22499 0.22844 0.22910 0.23911 Eigenvalues --- 0.24097 0.24226 0.24392 0.24592 0.24994 Eigenvalues --- 0.25107 0.25757 0.25910 0.26701 0.28118 Eigenvalues --- 0.29516 0.30018 0.31199 0.32006 0.32431 Eigenvalues --- 0.33254 0.34074 0.34499 0.35002 0.35080 Eigenvalues --- 0.35286 0.35333 0.35407 0.35436 0.35476 Eigenvalues --- 0.35547 0.35627 0.35754 0.35831 0.35908 Eigenvalues --- 0.35994 0.36178 0.36817 0.40394 0.42287 Eigenvalues --- 0.42756 0.43840 0.44804 0.46036 0.46665 Eigenvalues --- 0.46955 0.48032 0.48318 0.49544 0.50103 Eigenvalues --- 0.50932 0.51821 0.52429 0.52571 0.53461 Eigenvalues --- 0.55755 0.56322 0.57094 0.59047 0.61189 Eigenvalues --- 0.64968 0.67471 1.39860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-8.44460489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43923 0.56077 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 -0.00000 1.85480 R6 2.60633 0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 -0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 -0.00000 -0.00000 -0.00000 1.94634 A29 2.08083 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 -0.00000 0.00000 0.00000 0.00000 2.10300 A31 2.10047 -0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 -0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 0.00000 2.07249 A36 2.08667 0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 -0.00000 0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 -0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 0.00000 0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00972 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02772 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18530 0.00000 0.00000 0.00000 0.00000 1.18530 D23 2.25165 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09530 D25 -1.97487 0.00000 0.00000 0.00000 0.00000 -1.97487 D26 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 -0.00000 -0.00000 -1.35165 D32 -2.66014 0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03862 D40 -2.56382 -0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36107 0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00001 0.00001 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31373 0.00000 -0.00000 -0.00000 -0.00000 2.31373 D62 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09335 0.00000 0.00000 0.00001 0.00002 -0.09333 D76 3.02132 0.00000 0.00000 0.00001 0.00002 3.02134 D77 1.24513 0.00000 0.00000 0.00001 0.00002 1.24514 D78 -1.92339 0.00000 0.00000 0.00001 0.00002 -1.92337 D79 -2.68967 0.00000 0.00000 0.00001 0.00002 -2.68965 D80 0.42500 0.00000 0.00000 0.00001 0.00002 0.42501 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 0.00000 0.00000 -0.00000 0.00000 3.14028 D84 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13930 0.00000 0.00000 -0.00001 -0.00000 -3.13931 D86 0.00228 0.00000 0.00000 -0.00001 -0.00000 0.00228 D87 0.00175 0.00000 0.00000 -0.00001 -0.00000 0.00174 D88 -3.13985 0.00000 0.00000 -0.00001 -0.00000 -3.13986 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 0.00000 0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000018 0.000004 NO Predicted change in Energy=-1.305647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728857 5.277925 7.316789 2 9 0 -1.125669 7.880323 3.771389 3 9 0 3.832367 9.717970 3.954472 4 8 0 3.138744 5.678175 4.877465 5 1 0 3.377161 5.429821 3.958303 6 7 0 5.322740 7.403088 0.970477 7 7 0 4.498315 5.999975 2.520850 8 7 0 4.998404 7.112426 3.111058 9 7 0 2.015991 7.547903 8.471431 10 7 0 -0.444573 9.372470 15.439493 11 6 0 4.713134 6.224591 1.238920 12 6 0 5.480130 7.934849 2.169656 13 6 0 4.933347 7.261393 4.555584 14 6 0 3.529278 6.988481 5.058571 15 6 0 2.380150 8.045001 4.919173 16 6 0 1.043548 7.521098 4.564364 17 6 0 0.089435 8.349170 4.105280 18 6 0 0.282143 9.779903 4.196196 19 6 0 1.557726 10.217354 4.183377 20 6 0 2.589043 9.396521 4.382476 21 6 0 3.037549 7.616459 6.290600 22 6 0 2.288299 6.928974 7.362206 23 6 0 1.086628 5.483344 8.893708 24 6 0 1.331613 6.744127 9.356562 25 6 0 0.942204 7.293464 10.668428 26 6 0 0.248444 6.521600 11.607194 27 6 0 -0.110365 7.050904 12.833832 28 6 0 0.222760 8.373320 13.143674 29 6 0 0.915615 9.154604 12.215032 30 6 0 1.269309 8.614592 10.990478 31 6 0 -0.146571 8.926238 14.413883 32 1 0 4.420052 5.514106 0.479333 33 1 0 5.925487 8.891627 2.398539 34 1 0 0.837035 6.467195 4.690631 35 1 0 -0.579587 10.399881 4.437309 36 1 0 3.644158 8.421694 6.691005 37 1 0 0.575998 4.668834 9.384844 38 1 0 -0.017374 5.494965 11.384266 39 1 0 -0.647597 6.444894 13.553959 40 1 0 1.173626 10.179474 12.455469 41 1 0 1.805913 9.213399 10.265676 42 1 0 5.276785 8.258763 4.810326 43 1 0 5.594747 6.525102 5.018721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243153 0.000000 3 F 5.953480 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744250 5.129851 4.312244 0.981520 0.000000 6 N 7.596577 7.046619 4.060064 4.796845 4.075066 7 N 5.585005 6.060425 4.040080 2.739639 1.910061 8 N 5.634137 6.207252 2.976550 2.938640 2.485440 9 N 2.562897 5.663120 5.330228 4.203932 5.167918 10 N 9.352401 11.782829 12.260395 11.749229 12.726659 11 C 6.836854 6.576205 4.511504 4.002035 3.132336 12 C 6.901034 6.797434 3.013339 4.231655 3.727855 13 C 4.671954 6.140824 2.758309 2.414702 2.476512 14 C 3.356645 4.911288 2.959900 1.379209 1.913936 15 C 3.718798 3.692601 2.416279 2.485773 2.959133 16 C 3.616257 2.337382 3.602184 2.807889 3.191629 17 C 4.736458 1.344537 3.988220 4.126593 4.399244 18 C 5.665588 2.402249 3.558983 5.044647 5.344056 19 C 5.851966 3.582187 2.340037 4.856492 5.126545 20 C 5.129614 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873237 3.241231 2.400861 3.215016 22 C 1.743846 5.045217 4.666401 2.908898 3.875518 23 C 1.715030 6.072720 7.061670 4.514349 5.441289 24 C 2.543270 6.206717 6.654329 4.946138 5.920546 25 C 3.989323 7.224241 7.701199 6.400718 7.377530 26 C 4.705945 8.070574 9.034679 7.372546 8.335849 27 C 6.079799 9.156782 10.074790 8.703152 9.672939 28 C 6.767746 9.481616 9.963874 9.170440 10.148176 29 C 6.299427 8.779849 8.778477 8.418298 9.386522 30 C 4.984027 7.641357 7.569154 7.034647 8.002331 31 C 8.197327 10.738495 11.218648 10.596531 11.574143 32 H 7.351810 6.869617 5.485840 4.583910 3.632899 33 H 7.406735 7.254396 2.735859 4.923138 4.572847 34 H 3.017684 2.587304 4.481236 2.440353 2.839840 35 H 6.313062 2.662674 4.490376 6.026129 6.370777 36 H 3.734068 5.618584 3.033870 3.327351 4.060819 37 H 2.444776 6.687318 8.098559 5.282320 6.154102 38 H 4.431794 8.054450 9.373159 7.234162 8.165295 39 H 6.775813 9.898874 11.087527 9.497672 10.454935 40 H 7.123166 9.272870 8.919016 9.030478 9.980812 41 H 4.918316 7.248934 6.647737 6.580810 7.521120 42 H 5.268353 6.497232 2.224436 3.351889 3.512467 43 H 4.667084 6.968247 3.799081 2.601767 2.691062 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198772 6.630794 6.149636 0.000000 10 N 15.700088 14.237176 13.664702 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197962 1.339656 7.201552 14.603336 13 C 3.608974 2.433222 1.453643 4.891515 12.322262 14 C 4.483404 2.890710 2.442641 3.774997 11.368308 15 C 4.966194 3.797460 3.315754 3.605310 10.973530 16 C 5.589404 4.292456 4.233202 4.026356 11.131510 17 C 6.173293 5.240931 5.159069 4.839104 11.392835 18 C 6.439109 5.905145 5.525945 5.125006 11.274123 19 C 5.693694 5.403456 4.756964 5.071822 11.463994 20 C 4.805061 4.318275 3.555083 4.523862 11.465645 21 C 5.794078 4.354064 3.769415 2.409212 9.945400 22 C 7.091320 5.402401 5.044857 1.299078 8.870277 23 C 9.187364 7.247057 7.169026 2.303136 7.766413 24 C 9.310733 7.570253 7.251711 1.377638 6.860399 25 C 10.641962 8.983433 8.579007 2.458567 5.385952 26 C 11.818005 10.044657 9.751692 3.743064 4.826412 27 C 13.053040 11.344689 10.983425 4.878416 3.505829 28 C 13.233967 11.694337 11.182576 5.072164 2.591219 29 C 12.203711 10.805766 10.184399 4.219818 3.506384 30 C 10.876510 9.433838 8.845785 2.835659 4.827577 31 C 14.593098 13.098940 12.550479 6.472188 1.157498 32 H 2.150424 2.099996 3.132906 8.590079 16.197466 33 H 2.149049 3.226985 2.129019 7.346412 14.521548 34 H 5.902287 4.281497 4.497595 4.105157 11.208085 35 H 7.472427 6.986922 6.609106 5.580766 11.050875 36 H 6.048110 4.897397 4.045266 2.566000 9.703491 37 H 10.040382 8.016915 8.055383 3.346183 7.734632 38 H 11.857688 9.960252 9.809188 4.102894 5.626935 39 H 13.960913 12.182276 11.890210 5.843238 3.488146 40 H 12.523119 11.279115 10.552428 4.848434 3.489157 41 H 10.101783 8.806671 8.111390 2.457098 5.644322 42 H 3.934302 3.309055 2.068598 4.953967 12.122436 43 H 4.151280 2.778000 2.083207 5.076891 12.376323 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612100 1.516208 0.000000 15 C 4.722390 4.145100 2.695376 1.567214 0.000000 16 C 5.119118 5.058565 3.898470 2.589744 1.478807 17 C 5.840244 5.742639 4.984930 3.820047 2.449963 18 C 6.404639 5.876237 5.301486 4.368021 2.816774 19 C 5.879505 4.964892 4.502340 3.883117 2.436574 20 C 4.945184 3.923193 3.175611 2.672041 1.469111 21 C 5.501305 4.801016 2.594303 1.467668 1.580074 22 C 6.623490 6.177553 3.870906 2.617309 2.687446 23 C 8.502751 8.397953 6.064489 4.789599 4.902267 24 C 8.809127 8.383295 6.024073 4.833443 4.741533 25 C 10.211661 9.655738 7.300487 6.185181 5.973812 26 C 11.292598 10.882782 8.498283 7.339367 7.182935 27 C 12.585345 12.073096 9.696016 8.585195 8.356598 28 C 12.903630 12.176259 9.858058 8.844192 8.509087 29 C 11.978362 11.100999 8.854014 7.920748 7.523672 30 C 10.614374 9.797958 7.527562 6.552803 6.198319 31 C 14.300185 13.511615 11.214426 10.236632 9.864605 32 H 1.080583 3.137030 4.464561 4.892513 5.502618 33 H 3.150809 1.079886 2.880078 4.054572 4.431679 34 H 5.195893 5.483398 4.174777 2.766820 2.218763 35 H 7.461611 6.923786 6.344805 5.376466 3.812834 36 H 5.974546 4.904122 2.751060 2.175347 2.208846 37 H 9.267813 9.315381 7.002115 5.728810 5.881810 38 H 11.217759 11.003846 8.617471 7.404306 7.351751 39 H 13.433025 13.014276 10.619999 9.482267 9.289087 40 H 12.408876 11.374633 9.222738 8.393190 7.925115 41 H 9.943201 8.982211 6.796788 5.918969 5.502727 42 H 4.148554 2.668222 1.085169 2.174631 2.906550 43 H 3.892871 3.180833 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639134 3.742174 4.081578 3.659907 2.647776 22 C 3.118965 4.178460 4.709148 4.631645 3.880468 23 C 4.785135 5.668897 6.416715 6.694774 6.158037 24 C 4.863315 5.629843 6.078380 6.235084 5.775626 25 C 6.109148 6.701988 6.964757 7.140299 6.829943 26 C 7.157698 7.722953 8.095713 8.395586 8.120352 27 C 8.362816 8.826836 9.066987 9.361586 9.176826 28 C 8.660517 9.039410 9.057559 9.244972 9.132625 29 C 7.824157 8.191421 8.068086 8.127067 8.012978 30 C 6.522396 6.990601 6.963815 6.999189 6.783716 31 C 10.020172 10.327440 10.262245 10.451548 10.408357 32 H 5.667122 6.319757 7.009592 6.635766 5.801747 33 H 5.513844 6.104649 5.988985 4.901075 3.914433 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307280 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396281 4.401357 3.723679 2.718981 37 H 5.620591 6.454101 7.289132 7.668450 7.171267 38 H 7.193180 7.819305 8.373694 8.754124 8.428560 39 H 9.210376 9.666800 9.977697 10.339377 10.163860 40 H 8.327871 8.616910 8.316850 8.281091 8.233447 41 H 5.995836 6.453191 6.283422 6.169593 5.937918 42 H 4.304062 5.235825 5.257135 4.249769 2.949832 43 H 4.681011 5.871121 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228454 32 H 6.332616 7.343035 9.050656 9.479272 10.912341 33 H 5.011425 6.459036 8.787387 8.609851 9.786639 34 H 2.953467 3.075178 4.323901 4.700235 6.035548 35 H 4.926033 5.369078 6.841645 6.419990 7.126887 36 H 1.084759 2.125342 4.475127 3.907338 4.938962 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760062 4.148672 6.475675 6.206994 7.351037 43 H 3.057450 4.072793 6.035224 6.085980 7.359057 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248398 13.644702 12.777360 11.402823 33 H 11.074528 12.194880 12.175700 11.024133 9.776409 34 H 6.941775 8.218881 8.687035 7.990303 6.669801 35 H 8.193531 9.051929 8.975049 8.017438 7.039155 36 H 6.269780 7.328699 7.303783 6.204593 4.915546 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631301 9.739453 9.746845 8.640139 7.374331 43 H 8.484748 9.690239 9.914082 8.977497 7.664025 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462525 4.166214 0.000000 34 H 10.077500 5.610830 6.084727 0.000000 35 H 10.094115 8.033229 6.981935 4.187721 0.000000 36 H 8.617833 6.902242 4.883704 3.962511 5.179999 37 H 6.628637 9.736496 9.759994 5.033675 7.658876 38 H 4.579181 11.773219 11.295937 6.817624 8.522588 39 H 2.673493 14.053230 13.177076 8.986836 9.937800 40 H 2.673744 13.256424 11.197347 8.613189 8.210556 41 H 4.593722 10.783831 8.886297 6.289793 6.408449 42 H 11.049282 5.198523 2.576441 4.789094 6.246649 43 H 11.269306 4.796672 3.546151 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633194 2.243273 0.000000 39 H 8.332289 4.693942 2.450941 0.000000 40 H 6.513246 6.336644 4.950816 4.297747 0.000000 41 H 4.096855 4.789742 4.289799 4.949459 2.475536 42 H 2.495790 7.477379 8.881632 10.716321 8.886690 43 H 3.193493 6.906273 8.548523 10.574667 9.391804 41 42 43 41 H 0.000000 42 H 6.535987 0.000000 43 H 7.008049 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200912 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3195702823 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000016 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3045 3002. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1162 218. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000983 0.000000139 -0.000000509 2 9 0.000000630 0.000001951 -0.000000470 3 9 0.000001353 -0.000000173 0.000000661 4 8 -0.000000513 -0.000000130 -0.000000153 5 1 -0.000000441 0.000000056 -0.000000246 6 7 0.000000834 -0.000000251 0.000000535 7 7 0.000000018 -0.000000204 0.000000126 8 7 0.000000451 -0.000000519 0.000000350 9 7 -0.000000255 -0.000000198 0.000000025 10 7 -0.000000658 -0.000000393 0.000000155 11 6 0.000000389 0.000000087 0.000000071 12 6 0.000000843 -0.000000400 0.000000547 13 6 0.000000260 -0.000000753 0.000000354 14 6 0.000000217 0.000000088 0.000000132 15 6 0.000000312 0.000000097 0.000000059 16 6 0.000000415 0.000000846 -0.000000186 17 6 0.000000720 0.000001466 -0.000000189 18 6 0.000001270 0.000001231 0.000000093 19 6 0.000001519 0.000000777 0.000000406 20 6 0.000001243 0.000000323 0.000000446 21 6 0.000000104 -0.000000290 0.000000202 22 6 -0.000000401 -0.000000171 -0.000000157 23 6 -0.000001267 0.000000045 -0.000000535 24 6 -0.000000688 -0.000000113 -0.000000334 25 6 -0.000000728 -0.000000208 -0.000000262 26 6 -0.000001232 -0.000000092 -0.000000422 27 6 -0.000001146 -0.000000134 -0.000000471 28 6 -0.000000645 -0.000000284 -0.000000124 29 6 -0.000000237 -0.000000541 0.000000131 30 6 -0.000000207 -0.000000289 0.000000085 31 6 -0.000000561 -0.000000620 -0.000000482 32 1 0.000000160 0.000000242 -0.000000007 33 1 0.000001265 -0.000000733 0.000000820 34 1 -0.000000110 0.000000974 -0.000000407 35 1 0.000001553 0.000001581 0.000000071 36 1 0.000000389 -0.000000567 0.000000349 37 1 -0.000001582 0.000000206 -0.000000795 38 1 -0.000001562 0.000000075 -0.000000733 39 1 -0.000001512 -0.000000071 -0.000000665 40 1 0.000000200 -0.000000619 0.000000316 41 1 0.000000136 -0.000000481 0.000000249 42 1 0.000000625 -0.000000895 0.000000617 43 1 -0.000000182 -0.000001056 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 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 0.000000265 RMS 0.000000032 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 27 36 DE= -2.36D-11 DEPred=-1.31D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -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 --- 0.00047 0.00171 0.00285 0.00339 0.00953 Eigenvalues --- 0.01213 0.01464 0.01507 0.01555 0.01811 Eigenvalues --- 0.01852 0.01902 0.01933 0.02040 0.02100 Eigenvalues --- 0.02120 0.02170 0.02178 0.02180 0.02209 Eigenvalues --- 0.02214 0.02233 0.02242 0.02248 0.02389 Eigenvalues --- 0.02435 0.02469 0.02539 0.02603 0.02616 Eigenvalues --- 0.02855 0.03660 0.04051 0.05332 0.05630 Eigenvalues --- 0.05696 0.05821 0.06122 0.06540 0.07484 Eigenvalues --- 0.07935 0.08519 0.09185 0.10099 0.12525 Eigenvalues --- 0.12974 0.14608 0.15843 0.15880 0.15941 Eigenvalues --- 0.15990 0.16002 0.16004 0.16016 0.16100 Eigenvalues --- 0.16580 0.17771 0.19697 0.20294 0.21142 Eigenvalues --- 0.22029 0.22289 0.22855 0.22913 0.23916 Eigenvalues --- 0.24107 0.24208 0.24370 0.24424 0.24990 Eigenvalues --- 0.25095 0.25724 0.25869 0.26660 0.27609 Eigenvalues --- 0.29209 0.29982 0.30649 0.31895 0.32457 Eigenvalues --- 0.33240 0.33954 0.34396 0.34991 0.35069 Eigenvalues --- 0.35266 0.35335 0.35405 0.35439 0.35476 Eigenvalues --- 0.35515 0.35622 0.35685 0.35808 0.35864 Eigenvalues --- 0.35981 0.36188 0.36864 0.40405 0.42312 Eigenvalues --- 0.42756 0.43742 0.44545 0.46046 0.46331 Eigenvalues --- 0.46970 0.47998 0.48335 0.49186 0.49914 Eigenvalues --- 0.50736 0.51014 0.52144 0.52578 0.53459 Eigenvalues --- 0.55093 0.56286 0.56847 0.58854 0.60974 Eigenvalues --- 0.64996 0.67620 1.31890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-9.10127182D-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: 1.02469 -0.02469 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 -0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 -0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94634 0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 -0.00000 0.00000 0.00000 2.08083 A30 2.10300 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10717 -0.00000 -0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 -0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 -0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 -0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00000 0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 -0.00000 0.00000 0.00000 -3.12968 D19 0.00972 0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 0.00000 -0.00001 -0.00001 -3.02773 D22 1.18530 -0.00000 0.00000 -0.00001 -0.00001 1.18529 D23 2.25165 -0.00000 0.00000 -0.00001 -0.00001 2.25165 D24 0.09530 -0.00000 0.00000 -0.00001 -0.00001 0.09529 D25 -1.97487 -0.00000 0.00000 -0.00001 -0.00001 -1.97488 D26 -0.00793 0.00000 -0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35165 0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 -0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 0.00000 0.00000 -0.92431 D37 2.85794 0.00000 -0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 0.00000 0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 -0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 -0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 -0.00000 0.00000 0.00000 0.30109 D49 -0.25974 0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31373 0.00000 -0.00000 -0.00000 -0.00000 2.31373 D62 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 -0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 -0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09333 -0.00000 0.00000 -0.00001 -0.00001 -0.09334 D76 3.02134 -0.00000 0.00000 -0.00002 -0.00001 3.02132 D77 1.24514 -0.00000 0.00000 -0.00001 -0.00001 1.24513 D78 -1.92337 -0.00000 0.00000 -0.00001 -0.00001 -1.92339 D79 -2.68965 -0.00000 0.00000 -0.00001 -0.00001 -2.68967 D80 0.42501 -0.00000 0.00000 -0.00001 -0.00001 0.42500 D81 0.00549 0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 0.00000 -0.00000 0.00000 0.00000 -0.00079 D85 -3.13931 0.00000 -0.00000 0.00001 0.00001 -3.13930 D86 0.00228 0.00000 -0.00000 0.00000 0.00000 0.00228 D87 0.00174 0.00000 -0.00000 0.00001 0.00000 0.00175 D88 -3.13986 -0.00000 -0.00000 0.00000 0.00000 -3.13985 D89 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D93 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000073 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.688889D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728830 5.277935 7.316781 2 9 0 -1.125665 7.880312 3.771353 3 9 0 3.832365 9.717973 3.954479 4 8 0 3.138743 5.678178 4.877469 5 1 0 3.377165 5.429821 3.958309 6 7 0 5.322747 7.403088 0.970487 7 7 0 4.498328 5.999972 2.520860 8 7 0 4.998408 7.112427 3.111068 9 7 0 2.015983 7.547906 8.471431 10 7 0 -0.444537 9.372458 15.439512 11 6 0 4.713149 6.224588 1.238930 12 6 0 5.480131 7.934853 2.169665 13 6 0 4.933345 7.261397 4.555593 14 6 0 3.529274 6.988485 5.058573 15 6 0 2.380144 8.045002 4.919166 16 6 0 1.043546 7.521095 4.564348 17 6 0 0.089435 8.349164 4.105254 18 6 0 0.282139 9.779897 4.196167 19 6 0 1.557721 10.217351 4.183360 20 6 0 2.589038 9.396522 4.382470 21 6 0 3.037536 7.616464 6.290599 22 6 0 2.288283 6.928979 7.362203 23 6 0 1.086605 5.483353 8.893702 24 6 0 1.331600 6.744131 9.356560 25 6 0 0.942201 7.293466 10.668430 26 6 0 0.248444 6.521600 11.607197 27 6 0 -0.110355 7.050901 12.833840 28 6 0 0.222776 8.373314 13.143685 29 6 0 0.915629 9.154600 12.215041 30 6 0 1.269312 8.614591 10.990484 31 6 0 -0.146544 8.926229 14.413899 32 1 0 4.420074 5.514098 0.479344 33 1 0 5.925481 8.891634 2.398547 34 1 0 0.837034 6.467192 4.690616 35 1 0 -0.579596 10.399874 4.437270 36 1 0 3.644141 8.421702 6.691004 37 1 0 0.575971 4.668844 9.384836 38 1 0 -0.017378 5.494967 11.384268 39 1 0 -0.647585 6.444890 13.553968 40 1 0 1.173645 10.179468 12.455481 41 1 0 1.805915 9.213399 10.265681 42 1 0 5.276781 8.258768 4.810335 43 1 0 5.594743 6.525107 5.018734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243145 0.000000 3 F 5.953476 5.290803 0.000000 4 O 2.845749 4.925248 4.201544 0.000000 5 H 3.744250 5.129848 4.312246 0.981520 0.000000 6 N 7.596576 7.046603 4.060066 4.796843 4.075065 7 N 5.585007 6.060422 4.040087 2.739641 1.910062 8 N 5.634139 6.207246 2.976553 2.938640 2.485440 9 N 2.562897 5.663142 5.330225 4.203931 5.167917 10 N 9.352401 11.782885 12.260394 11.749227 12.726658 11 C 6.836854 6.576195 4.511510 4.002035 3.132336 12 C 6.901034 6.797420 3.013339 4.231653 3.727854 13 C 4.671958 6.140822 2.758308 2.414702 2.476512 14 C 3.356647 4.911288 2.959898 1.379209 1.913936 15 C 3.718793 3.692600 2.416279 2.485773 2.959132 16 C 3.616250 2.337382 3.602184 2.807889 3.191627 17 C 4.736451 1.344537 3.988221 4.126592 4.399241 18 C 5.665580 2.402249 3.558983 5.044646 5.344055 19 C 5.851960 3.582187 2.340037 4.856492 5.126545 20 C 5.129609 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873239 3.241227 2.400860 3.215016 22 C 1.743845 5.045224 4.666397 2.908898 3.875517 23 C 1.715031 6.072727 7.061667 4.514349 5.441290 24 C 2.543270 6.206738 6.654325 4.946137 5.920546 25 C 3.989323 7.224274 7.701197 6.400717 7.377530 26 C 4.705945 8.070609 9.034678 7.372545 8.335848 27 C 6.079799 9.156825 10.074789 8.703151 9.672939 28 C 6.767746 9.481664 9.963873 9.170438 10.148175 29 C 6.299427 8.779895 8.778476 8.418296 9.386521 30 C 4.984027 7.641396 7.569152 7.034646 8.002330 31 C 8.197326 10.738548 11.218647 10.596529 11.574141 32 H 7.351809 6.869608 5.485848 4.583911 3.632899 33 H 7.406734 7.254380 2.735853 4.923136 4.572846 34 H 3.017676 2.587304 4.481237 2.440352 2.839837 35 H 6.313055 2.662673 4.490376 6.026129 6.370775 36 H 3.734070 5.618586 3.033862 3.327350 4.060818 37 H 2.444776 6.687323 8.098555 5.282320 6.154102 38 H 4.431794 8.054480 9.373157 7.234162 8.165295 39 H 6.775813 9.898917 11.087526 9.497671 10.454934 40 H 7.123166 9.272919 8.919015 9.030476 9.980811 41 H 4.918316 7.248971 6.647734 6.580809 7.521119 42 H 5.268357 6.497232 2.224434 3.351889 3.512467 43 H 4.667091 6.968245 3.799080 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198770 6.630794 6.149634 0.000000 10 N 15.700085 14.237175 13.664696 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201549 14.603330 13 C 3.608974 2.433222 1.453643 4.891511 12.322252 14 C 4.483402 2.890712 2.442641 3.774996 11.368306 15 C 4.966189 3.797463 3.315754 3.605316 10.973543 16 C 5.589395 4.292456 4.233199 4.026369 11.131538 17 C 6.173280 5.240930 5.159064 4.839122 11.392878 18 C 6.439097 5.905145 5.525942 5.125024 11.274168 19 C 5.693686 5.403459 4.756963 5.071833 11.464024 20 C 4.805057 4.318278 3.555083 4.523867 11.465659 21 C 5.794075 4.354066 3.769415 2.409212 9.945399 22 C 7.091318 5.402403 5.044857 1.299078 8.870277 23 C 9.187362 7.247059 7.169027 2.303136 7.766413 24 C 9.310731 7.570253 7.251710 1.377638 6.860398 25 C 10.641960 8.983433 8.579004 2.458567 5.385952 26 C 11.818003 10.044657 9.751690 3.743064 4.826412 27 C 13.053037 11.344689 10.983421 4.878415 3.505829 28 C 13.233964 11.694337 11.182571 5.072164 2.591219 29 C 12.203708 10.805765 10.184395 4.219818 3.506383 30 C 10.876507 9.433838 8.845781 2.835659 4.827576 31 C 14.593095 13.098938 12.550474 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197469 33 H 2.149049 3.226985 2.129020 7.346407 14.521538 34 H 5.902278 4.281496 4.497592 4.105170 11.208111 35 H 7.472413 6.986921 6.609103 5.580788 11.050934 36 H 6.048108 4.897398 4.045267 2.565996 9.703485 37 H 10.040381 8.016917 8.055384 3.346183 7.734631 38 H 11.857686 9.960253 9.809186 4.102894 5.626935 39 H 13.960910 12.182276 11.890207 5.843237 3.488146 40 H 12.523116 11.279114 10.552422 4.848434 3.489157 41 H 10.101781 8.806671 8.111386 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953963 12.122425 43 H 4.151282 2.777997 2.083207 5.076885 12.376305 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722389 4.145095 2.695377 1.567214 0.000000 16 C 5.119113 5.058556 3.898469 2.589744 1.478807 17 C 5.840237 5.742627 4.984929 3.820047 2.449963 18 C 6.404633 5.876225 5.301486 4.368021 2.816774 19 C 5.879503 4.964884 4.502340 3.883117 2.436574 20 C 4.945185 3.923188 3.175611 2.672040 1.469111 21 C 5.501304 4.801014 2.594304 1.467668 1.580074 22 C 6.623489 6.177550 3.870907 2.617309 2.687447 23 C 8.502751 8.397952 6.064490 4.789599 4.902267 24 C 8.809127 8.383292 6.024070 4.833443 4.741537 25 C 10.211661 9.655734 7.300482 6.185180 5.973820 26 C 11.292598 10.882778 8.498278 7.339367 7.182942 27 C 12.585345 12.073091 9.696009 8.585194 8.356607 28 C 12.903630 12.176253 9.858050 8.844191 8.509097 29 C 11.978362 11.100993 8.854006 7.920747 7.523683 30 C 10.614373 9.797953 7.527556 6.552801 6.198328 31 C 14.300185 13.511608 11.214417 10.236630 9.864617 32 H 1.080583 3.137030 4.464561 4.892513 5.502618 33 H 3.150809 1.079886 2.880078 4.054568 4.431672 34 H 5.195889 5.483391 4.174777 2.766820 2.218762 35 H 7.461604 6.923774 6.344806 5.376467 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267813 9.315379 7.002116 5.728811 5.881810 38 H 11.217759 11.003843 8.617468 7.404306 7.351757 39 H 13.433025 13.014271 10.619992 9.482266 9.289096 40 H 12.408875 11.374627 9.222729 8.393188 7.925127 41 H 9.943200 8.982206 6.796782 5.918968 5.502737 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742176 4.081580 3.659907 2.647775 22 C 3.118969 4.178466 4.709154 4.631647 3.880467 23 C 4.785138 5.668902 6.416719 6.694775 6.158036 24 C 4.863327 5.629860 6.078396 6.235093 5.775630 25 C 6.109166 6.702014 6.964783 7.140316 6.829950 26 C 7.157716 7.722980 8.095739 8.395603 8.120360 27 C 8.362838 8.826869 9.067020 9.361607 9.176836 28 C 8.660541 9.039447 9.057597 9.244997 9.132636 29 C 7.824181 8.191458 8.068125 8.127092 8.012990 30 C 6.522417 6.990633 6.963848 6.999211 6.783726 31 C 10.020198 10.327480 10.262288 10.451576 10.408369 32 H 5.667119 6.319751 7.009588 6.635766 5.801749 33 H 5.513834 6.104634 5.988970 4.901062 3.914424 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396283 4.401359 3.723679 2.718979 37 H 5.620593 6.454104 7.289134 7.668450 7.171265 38 H 7.193196 7.819328 8.373716 8.754138 8.428565 39 H 9.210397 9.666833 9.977730 10.339398 10.163869 40 H 8.327897 8.616950 8.316893 8.281120 8.233460 41 H 5.995857 6.453222 6.283455 6.169615 5.937928 42 H 4.304062 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343035 9.050656 9.479273 10.912342 33 H 5.011422 6.459032 8.787385 8.609846 9.786633 34 H 2.953469 3.075182 4.323905 4.700247 6.035565 35 H 4.926037 5.369085 6.841651 6.420011 7.126920 36 H 1.084759 2.125342 4.475127 3.907336 4.938959 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206991 7.351032 43 H 3.057451 4.072793 6.035225 6.085975 7.359048 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926721 13.248400 13.644704 12.777362 11.402825 33 H 11.074522 12.194874 12.175692 11.024125 9.776402 34 H 6.941793 8.218902 8.687059 7.990326 6.669821 35 H 8.193565 9.051971 8.975099 8.017489 7.039198 36 H 6.269777 7.328695 7.303778 6.204588 4.915541 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631296 9.739446 9.746836 8.640130 7.374324 43 H 8.484738 9.690226 9.914067 8.977482 7.664013 31 32 33 34 35 31 C 0.000000 32 H 15.055512 0.000000 33 H 13.462517 4.166214 0.000000 34 H 10.077525 5.610827 6.084718 0.000000 35 H 10.094171 8.033223 6.981920 4.187721 0.000000 36 H 8.617827 6.902242 4.883701 3.962513 5.180003 37 H 6.628637 9.736497 9.759992 5.033677 7.658880 38 H 4.579181 11.773220 11.295933 6.817640 8.522615 39 H 2.673493 14.053232 13.177070 8.986857 9.937842 40 H 2.673744 13.256426 11.197339 8.613212 8.210612 41 H 4.593721 10.783832 8.886290 6.289812 6.408491 42 H 11.049271 5.198523 2.576441 4.789095 6.246652 43 H 11.269290 4.796671 3.546155 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633191 2.243273 0.000000 39 H 8.332285 4.693942 2.450941 0.000000 40 H 6.513240 6.336644 4.950816 4.297747 0.000000 41 H 4.096849 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477381 8.881628 10.716314 8.886680 43 H 3.193495 6.906275 8.548516 10.574655 9.391788 41 42 43 41 H 0.000000 42 H 6.535980 0.000000 43 H 7.008037 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200906 0.0637570 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3191892986 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000017 0.000009 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3176. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2317 1455. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3176. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1155 225. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001007 0.000000067 -0.000000477 2 9 0.000000714 0.000001971 -0.000000417 3 9 0.000001239 -0.000000194 0.000000680 4 8 -0.000000462 -0.000000071 -0.000000264 5 1 -0.000000440 0.000000060 -0.000000165 6 7 0.000000881 -0.000000193 0.000000382 7 7 0.000000029 -0.000000054 0.000000113 8 7 0.000000397 -0.000000557 0.000000325 9 7 -0.000000325 -0.000000209 -0.000000011 10 7 -0.000000649 -0.000000494 -0.000000112 11 6 0.000000314 -0.000000006 0.000000197 12 6 0.000000888 -0.000000521 0.000000675 13 6 0.000000236 -0.000000701 0.000000336 14 6 0.000000050 -0.000000200 0.000000101 15 6 0.000000647 0.000000354 0.000000090 16 6 0.000000281 0.000000900 -0.000000232 17 6 0.000000586 0.000001375 -0.000000233 18 6 0.000001406 0.000001303 0.000000120 19 6 0.000001566 0.000000650 0.000000449 20 6 0.000001171 0.000000404 0.000000287 21 6 0.000000120 -0.000000237 0.000000181 22 6 -0.000000310 -0.000000162 -0.000000074 23 6 -0.000001127 0.000000088 -0.000000527 24 6 -0.000000755 -0.000000119 -0.000000311 25 6 -0.000000698 -0.000000195 -0.000000244 26 6 -0.000001155 -0.000000082 -0.000000520 27 6 -0.000001172 -0.000000194 -0.000000462 28 6 -0.000000681 -0.000000340 -0.000000152 29 6 -0.000000180 -0.000000439 0.000000068 30 6 -0.000000222 -0.000000419 0.000000029 31 6 -0.000000619 -0.000000432 -0.000000061 32 1 0.000000142 0.000000265 -0.000000040 33 1 0.000001270 -0.000000712 0.000000833 34 1 -0.000000119 0.000000891 -0.000000413 35 1 0.000001539 0.000001589 0.000000112 36 1 0.000000367 -0.000000555 0.000000394 37 1 -0.000001596 0.000000205 -0.000000802 38 1 -0.000001573 0.000000077 -0.000000732 39 1 -0.000001535 -0.000000066 -0.000000657 40 1 0.000000178 -0.000000612 0.000000319 41 1 0.000000139 -0.000000475 0.000000247 42 1 0.000000614 -0.000000892 0.000000619 43 1 -0.000000151 -0.000001064 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001971 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 0.000000174 RMS 0.000000044 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 27 37 DE= 3.00D-11 DEPred=-2.69D-12 R=-1.12D+01 Trust test=-1.12D+01 RLast= 4.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -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 --- 0.00065 0.00154 0.00187 0.00367 0.00946 Eigenvalues --- 0.01231 0.01473 0.01518 0.01566 0.01811 Eigenvalues --- 0.01851 0.01905 0.01937 0.02035 0.02100 Eigenvalues --- 0.02120 0.02170 0.02181 0.02185 0.02212 Eigenvalues --- 0.02214 0.02234 0.02241 0.02248 0.02389 Eigenvalues --- 0.02436 0.02493 0.02539 0.02602 0.02618 Eigenvalues --- 0.02852 0.03671 0.04121 0.05355 0.05625 Eigenvalues --- 0.05704 0.05829 0.06154 0.06560 0.07501 Eigenvalues --- 0.07951 0.08586 0.09180 0.10077 0.12559 Eigenvalues --- 0.13051 0.14614 0.15855 0.15892 0.15932 Eigenvalues --- 0.15992 0.16002 0.16007 0.16016 0.16111 Eigenvalues --- 0.16609 0.17656 0.19780 0.20297 0.21128 Eigenvalues --- 0.22033 0.22374 0.22836 0.22902 0.23924 Eigenvalues --- 0.24079 0.24230 0.24374 0.24446 0.24992 Eigenvalues --- 0.25109 0.25736 0.25903 0.26741 0.27765 Eigenvalues --- 0.29262 0.30052 0.30760 0.31932 0.32438 Eigenvalues --- 0.33261 0.33993 0.34422 0.34993 0.35068 Eigenvalues --- 0.35276 0.35333 0.35405 0.35439 0.35476 Eigenvalues --- 0.35532 0.35627 0.35709 0.35804 0.35867 Eigenvalues --- 0.35983 0.36189 0.36862 0.40440 0.42321 Eigenvalues --- 0.42755 0.43700 0.44360 0.46039 0.46407 Eigenvalues --- 0.46968 0.47966 0.48285 0.49261 0.49942 Eigenvalues --- 0.50788 0.51338 0.52095 0.52640 0.53383 Eigenvalues --- 0.55144 0.56322 0.56791 0.58905 0.60996 Eigenvalues --- 0.65006 0.67647 1.35673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.78903664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.53649752D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55815 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 -0.00000 2.18735 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 0.00000 -0.00000 -0.00000 2.10798 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15127 A28 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94634 A29 2.08083 -0.00000 0.00000 -0.00001 -0.00001 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10300 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 -0.00000 -0.00000 2.03337 A38 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02653 A46 2.14695 -0.00000 0.00000 -0.00001 -0.00001 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 -0.00000 0.00933 D2 3.12548 0.00000 0.00000 -0.00000 -0.00000 3.12547 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13973 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 -0.00000 0.00000 0.00001 0.00001 2.95564 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00001 0.00001 3.12662 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00512 D17 3.13428 0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 0.00000 -0.00001 -0.00001 -3.12968 D19 0.00973 0.00000 0.00000 -0.00001 -0.00001 0.00972 D20 -0.87137 0.00000 0.00000 0.00001 0.00001 -0.87136 D21 -3.02773 0.00000 0.00000 0.00001 0.00001 -3.02771 D22 1.18529 0.00000 0.00000 0.00001 0.00001 1.18531 D23 2.25165 0.00000 0.00000 0.00002 0.00002 2.25167 D24 0.09529 0.00000 0.00000 0.00002 0.00002 0.09531 D25 -1.97488 0.00000 0.00000 0.00002 0.00002 -1.97485 D26 -0.00793 -0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 -0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00001 0.00001 -3.14050 D30 1.14929 0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00001 -0.00001 -1.35165 D32 -2.66014 0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01954 D34 0.76272 0.00000 0.00000 -0.00001 -0.00001 0.76271 D35 -0.54578 0.00000 0.00000 -0.00001 -0.00001 -0.54578 D36 -0.92431 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 0.00000 -0.00001 -0.00001 2.85794 D38 1.54945 0.00000 0.00000 -0.00001 -0.00001 1.54944 D39 -0.03863 0.00000 0.00000 0.00001 0.00001 -0.03861 D40 -2.56382 0.00000 0.00000 0.00001 0.00001 -2.56381 D41 2.45077 -0.00000 0.00000 0.00002 0.00002 2.45079 D42 -0.07442 -0.00000 0.00000 0.00001 0.00001 -0.07441 D43 0.10018 0.00000 0.00000 -0.00001 -0.00001 0.10017 D44 2.67303 0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 0.00000 -0.00001 -0.00001 -2.36109 D46 0.21177 0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 0.00000 -0.00002 -0.00002 -2.85494 D48 0.30109 -0.00000 0.00000 -0.00002 -0.00002 0.30107 D49 -0.25974 -0.00000 0.00000 -0.00001 -0.00001 -0.25975 D50 2.89626 0.00000 0.00000 -0.00001 -0.00001 2.89626 D51 2.31863 -0.00000 0.00000 -0.00002 -0.00002 2.31861 D52 -0.80855 -0.00000 0.00000 -0.00002 -0.00002 -0.80857 D53 0.03502 0.00000 0.00000 0.00002 0.00002 0.03504 D54 3.04466 0.00000 0.00000 0.00002 0.00002 3.04468 D55 -2.51650 0.00000 0.00000 0.00001 0.00001 -2.51649 D56 0.49314 0.00000 0.00000 0.00001 0.00001 0.49315 D57 1.19642 0.00000 0.00000 0.00003 0.00003 1.19644 D58 -2.07713 0.00000 0.00000 0.00002 0.00002 -2.07711 D59 -0.21352 0.00000 0.00000 0.00001 0.00001 -0.21351 D60 -2.56588 0.00000 0.00000 0.00001 0.00001 -2.56587 D61 2.31373 0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 0.00001 0.00001 0.47168 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48559 D70 -2.47831 0.00000 0.00000 0.00001 0.00001 -2.47830 D71 -0.25824 -0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 0.00000 -0.00001 -0.00001 2.69313 D73 2.76420 0.00000 0.00000 -0.00001 -0.00001 2.76419 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24085 D75 -0.09334 0.00000 0.00000 0.00007 0.00007 -0.09327 D76 3.02132 0.00000 0.00000 0.00007 0.00007 3.02139 D77 1.24513 0.00000 0.00000 0.00006 0.00006 1.24519 D78 -1.92339 0.00000 0.00000 0.00006 0.00006 -1.92333 D79 -2.68967 0.00000 0.00000 0.00006 0.00006 -2.68961 D80 0.42500 0.00000 0.00000 0.00006 0.00006 0.42506 D81 0.00550 -0.00000 0.00000 -0.00001 -0.00001 0.00549 D82 -3.13557 -0.00000 0.00000 -0.00001 -0.00001 -3.13559 D83 3.14028 0.00000 0.00000 0.00001 0.00001 3.14029 D84 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13930 -0.00000 0.00000 0.00004 0.00004 -3.13926 D86 0.00228 0.00000 0.00000 0.00004 0.00004 0.00233 D87 0.00175 0.00000 0.00000 0.00005 0.00005 0.00179 D88 -3.13985 0.00000 0.00000 0.00005 0.00005 -3.13980 D89 -3.14139 0.00000 0.00000 0.00001 0.00001 -3.14138 D90 0.00052 0.00000 0.00000 0.00001 0.00001 0.00053 D91 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14106 D93 -3.14152 -0.00000 0.00000 -0.00001 -0.00001 -3.14153 D94 0.00006 -0.00000 0.00000 -0.00001 -0.00001 0.00005 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000379 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-3.316812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728935 5.277892 7.316810 2 9 0 -1.125678 7.880401 3.771516 3 9 0 3.832395 9.717955 3.954459 4 8 0 3.138736 5.678166 4.877447 5 1 0 3.377137 5.429817 3.958279 6 7 0 5.322707 7.403079 0.970443 7 7 0 4.498269 5.999971 2.520814 8 7 0 4.998389 7.112407 3.111026 9 7 0 2.016020 7.547887 8.471430 10 7 0 -0.444706 9.372511 15.439420 11 6 0 4.713078 6.224593 1.238884 12 6 0 5.480123 7.934827 2.169624 13 6 0 4.933357 7.261362 4.555554 14 6 0 3.529292 6.988464 5.058560 15 6 0 2.380181 8.045003 4.919194 16 6 0 1.043558 7.521126 4.564415 17 6 0 0.089445 8.349222 4.105376 18 6 0 0.282181 9.779951 4.196310 19 6 0 1.557771 10.217377 4.183455 20 6 0 2.589081 9.396525 4.382506 21 6 0 3.037596 7.616436 6.290607 22 6 0 2.288347 6.928951 7.362214 23 6 0 1.086693 5.483316 8.893723 24 6 0 1.331649 6.744109 9.356564 25 6 0 0.942212 7.293456 10.668417 26 6 0 0.248505 6.521573 11.607207 27 6 0 -0.110338 7.050889 12.833830 28 6 0 0.222698 8.373336 13.143633 29 6 0 0.915502 9.154639 12.214968 30 6 0 1.269230 8.614614 10.990430 31 6 0 -0.146671 8.926268 14.413825 32 1 0 4.419971 5.514120 0.479294 33 1 0 5.925503 8.891593 2.398510 34 1 0 0.837034 6.467225 4.690671 35 1 0 -0.579529 10.399941 4.437467 36 1 0 3.644224 8.421657 6.691010 37 1 0 0.576069 4.668804 9.384862 38 1 0 -0.017241 5.494913 11.384312 39 1 0 -0.647528 6.444864 13.553976 40 1 0 1.173444 10.179534 12.455375 41 1 0 1.805794 9.213437 10.265610 42 1 0 5.276810 8.258726 4.810299 43 1 0 5.594756 6.525059 5.018674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243184 0.000000 3 F 5.953496 5.290800 0.000000 4 O 2.845742 4.925257 4.201544 0.000000 5 H 3.744246 5.129872 4.312239 0.981520 0.000000 6 N 7.596578 7.046667 4.060053 4.796847 4.075067 7 N 5.584997 6.060450 4.040066 2.739637 1.910057 8 N 5.634128 6.207275 2.976543 2.938639 2.485439 9 N 2.562898 5.663040 5.330238 4.203934 5.167919 10 N 9.352401 11.782619 12.260394 11.749235 12.726662 11 C 6.836852 6.576245 4.511489 4.002035 3.132334 12 C 6.901031 6.797472 3.013336 4.231657 3.727856 13 C 4.671939 6.140833 2.758312 2.414703 2.476512 14 C 3.356640 4.911291 2.959905 1.379209 1.913936 15 C 3.718815 3.692602 2.416280 2.485773 2.959134 16 C 3.616286 2.337382 3.602181 2.807893 3.191639 17 C 4.736486 1.344537 3.988218 4.126599 4.399259 18 C 5.665611 2.402250 3.558982 5.044650 5.344069 19 C 5.851984 3.582185 2.340037 4.856492 5.126551 20 C 5.129633 4.058494 1.353651 3.791212 4.066420 21 C 2.869577 4.873228 3.241246 2.400862 3.215018 22 C 1.743846 5.045190 4.666415 2.908899 3.875518 23 C 1.715030 6.072694 7.061684 4.514346 5.441287 24 C 2.543271 6.206640 6.654340 4.946139 5.920546 25 C 3.989324 7.224121 7.701207 6.400720 7.377531 26 C 4.705945 8.070493 9.034693 7.372546 8.335848 27 C 6.079799 9.156667 10.074801 8.703154 9.672940 28 C 6.767746 9.481439 9.963877 9.170445 10.148178 29 C 6.299428 8.779634 8.778474 8.418305 9.386525 30 C 4.984027 7.641163 7.569152 7.034653 8.002334 31 C 8.197327 10.738298 11.218649 10.596536 11.574145 32 H 7.351810 6.869660 5.485822 4.583909 3.632898 33 H 7.406733 7.254434 2.735864 4.923141 4.572848 34 H 3.017715 2.587306 4.481233 2.440355 2.839848 35 H 6.313082 2.662677 4.490376 6.026130 6.370789 36 H 3.734061 5.618574 3.033894 3.327352 4.060820 37 H 2.444776 6.687299 8.098572 5.282316 6.154098 38 H 4.431794 8.054430 9.373180 7.234159 8.165292 39 H 6.775813 9.898784 11.087541 9.497672 10.454934 40 H 7.123167 9.272615 8.919005 9.030486 9.980817 41 H 4.918317 7.248709 6.647728 6.580819 7.521125 42 H 5.268338 6.497235 2.224443 3.351890 3.512467 43 H 4.667058 6.968256 3.799086 2.601770 2.691064 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184438 1.354984 0.000000 9 N 8.198778 6.630794 6.149642 0.000000 10 N 15.700096 14.237184 13.664723 7.611656 0.000000 11 C 1.353712 1.319069 2.091538 7.831664 15.432672 12 C 1.321201 2.197962 1.339656 7.201561 14.603356 13 C 3.608974 2.433222 1.453643 4.891527 12.322300 14 C 4.483408 2.890708 2.442642 3.775000 11.368315 15 C 4.966202 3.797457 3.315754 3.605290 10.973487 16 C 5.589426 4.292463 4.233211 4.026309 11.131411 17 C 6.173332 5.240949 5.159087 4.839035 11.392673 18 C 6.439150 5.905162 5.525962 5.124934 11.273947 19 C 5.693722 5.403463 4.756974 5.071774 11.463876 20 C 4.805072 4.318272 3.555084 4.523843 11.465592 21 C 5.794083 4.354062 3.769415 2.409213 9.945402 22 C 7.091324 5.402399 5.044857 1.299078 8.870277 23 C 9.187365 7.247051 7.169023 2.303136 7.766413 24 C 9.310737 7.570251 7.251716 1.377638 6.860399 25 C 10.641967 8.983434 8.579016 2.458567 5.385952 26 C 11.818009 10.044655 9.751696 3.743064 4.826411 27 C 13.053045 11.344690 10.983433 4.878416 3.505828 28 C 13.233974 11.694343 11.182593 5.072165 2.591219 29 C 12.203719 10.805775 10.184422 4.219818 3.506384 30 C 10.876518 9.433846 8.845805 2.835659 4.827577 31 C 14.593106 13.098947 12.550499 6.472189 1.157498 32 H 2.150424 2.099997 3.132906 8.590077 16.197458 33 H 2.149050 3.226985 2.129019 7.346425 14.521576 34 H 5.902303 4.281501 4.497601 4.105116 11.207995 35 H 7.472471 6.986940 6.609122 5.580676 11.050646 36 H 6.048115 4.897396 4.045267 2.566012 9.703512 37 H 10.040383 8.016908 8.055379 3.346183 7.734631 38 H 11.857690 9.960246 9.809184 4.102893 5.626935 39 H 13.960917 12.182275 11.890215 5.843238 3.488145 40 H 12.523128 11.279127 10.552456 4.848434 3.489158 41 H 10.101792 8.806682 8.111416 2.457098 5.644322 42 H 3.934302 3.309054 2.068597 4.953981 12.122479 43 H 4.151277 2.778004 2.083207 5.076914 12.376390 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538733 0.000000 14 C 4.071214 3.612104 1.516208 0.000000 15 C 4.722392 4.145107 2.695373 1.567212 0.000000 16 C 5.119134 5.058584 3.898473 2.589745 1.478808 17 C 5.840275 5.742672 4.984936 3.820049 2.449964 18 C 6.404670 5.876270 5.301489 4.368020 2.816773 19 C 5.879523 4.964917 4.502340 3.883115 2.436571 20 C 4.945187 3.923204 3.175610 2.672041 1.469111 21 C 5.501306 4.801021 2.594301 1.467668 1.580075 22 C 6.623490 6.177557 3.870907 2.617309 2.687443 23 C 8.502748 8.397954 6.064486 4.789596 4.902268 24 C 8.809126 8.383302 6.024082 4.833444 4.741519 25 C 10.211660 9.655748 7.300505 6.185184 5.973788 26 C 11.292597 10.882788 8.498290 7.339368 7.182924 27 C 12.585344 12.073106 9.696031 8.585198 8.356579 28 C 12.903630 12.176275 9.858088 8.844198 8.509050 29 C 11.978363 11.101020 8.854055 7.920756 7.523622 30 C 10.614374 9.797976 7.527599 6.552810 6.198272 31 C 14.300185 13.511633 11.214460 10.236639 9.864565 32 H 1.080583 3.137030 4.464561 4.892513 5.502619 33 H 3.150809 1.079886 2.880077 4.054577 4.431689 34 H 5.195905 5.483412 4.174778 2.766819 2.218763 35 H 7.461645 6.923820 6.344804 5.376462 3.812831 36 H 5.974548 4.904127 2.751059 2.175349 2.208847 37 H 9.267810 9.315380 7.002109 5.728807 5.881814 38 H 11.217757 11.003847 8.617465 7.404304 7.351757 39 H 13.433024 13.014283 10.620007 9.482268 9.289076 40 H 12.408877 11.374659 9.222790 8.393200 7.925052 41 H 9.943203 8.982234 6.796837 5.918979 5.502665 42 H 4.148554 2.668222 1.085169 2.174631 2.906544 43 H 3.892872 3.180828 1.092735 2.117186 3.557192 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446513 0.000000 19 C 2.771157 2.377411 1.348569 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639130 3.742166 4.081567 3.659900 2.647779 22 C 3.118951 4.178437 4.709124 4.631630 3.880467 23 C 4.785127 5.668879 6.416696 6.694765 6.158040 24 C 4.863276 5.629781 6.078317 6.235045 5.775613 25 C 6.109088 6.701893 6.964658 7.140235 6.829917 26 C 7.157663 7.722893 8.095650 8.395549 8.120342 27 C 8.362765 8.826748 9.066895 9.361529 9.176805 28 C 8.660431 9.039272 9.057411 9.244874 9.132581 29 C 7.824048 8.191248 8.067898 8.126938 8.012917 30 C 6.522294 6.990443 6.963644 6.999072 6.783661 31 C 10.020078 10.327287 10.262081 10.451438 10.408307 32 H 5.667137 6.319789 7.009624 6.635783 5.801748 33 H 5.513865 6.104681 5.989019 4.901103 3.914448 34 H 1.081343 2.107931 3.395056 3.852321 3.427162 35 H 3.307280 2.182489 1.088617 2.160071 3.324147 36 H 3.478049 4.396272 4.401343 3.723671 2.718986 37 H 5.620588 6.454088 7.289119 7.668445 7.171272 38 H 7.193180 7.819294 8.373683 8.754123 8.428569 39 H 9.210338 9.666734 9.977628 10.339336 10.163848 40 H 8.327740 8.616703 8.316619 8.280929 8.233368 41 H 5.995711 6.453000 6.283211 6.169442 5.937843 42 H 4.304060 5.235825 5.257131 4.249764 2.949827 43 H 4.681015 5.871127 6.284429 5.534261 4.205247 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890043 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864173 3.588304 2.539098 1.474585 0.000000 26 C 6.102786 4.727248 3.023827 2.507611 1.399414 27 C 7.283070 5.975545 4.406201 3.776879 2.419858 28 C 7.447182 6.306977 5.211568 4.269197 2.794733 29 C 6.478226 5.512496 4.953644 3.762221 2.420028 30 C 5.119748 4.128439 3.772867 2.484392 1.398604 31 C 8.822806 7.722940 6.621679 5.702906 4.228454 32 H 6.332617 7.343034 9.050652 9.479269 10.912336 33 H 5.011432 6.459042 8.787390 8.609861 9.786654 34 H 2.953465 3.075166 4.323894 4.700199 6.035493 35 H 4.926015 5.369044 6.841616 6.419909 7.126759 36 H 1.084759 2.125344 4.475126 3.907346 4.938975 37 H 4.931741 3.482997 1.079530 2.208753 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228564 6.869616 5.064588 4.650264 3.402033 40 H 6.931731 6.144069 5.894688 4.629233 3.402371 41 H 4.457398 3.725781 4.038933 2.673717 2.143445 42 H 2.760059 4.148673 6.475673 6.207004 7.351057 43 H 3.057447 4.072794 6.035219 6.085997 7.359090 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406186 1.384285 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926715 13.248393 13.644695 12.777352 11.402816 33 H 11.074538 12.194895 12.175723 11.024162 9.776435 34 H 6.941743 8.218833 8.686958 7.990207 6.669711 35 H 8.193446 9.051807 8.974856 8.017195 7.038937 36 H 6.269786 7.328709 7.303802 6.204619 4.915571 37 H 2.911849 4.247454 5.289309 5.314831 4.315987 38 H 1.083667 2.128575 3.382027 3.866988 3.397453 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867244 3.402902 2.154058 1.083853 2.145743 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631310 9.739471 9.746879 8.640185 7.374373 43 H 8.484761 9.690266 9.914136 8.977569 7.664090 31 32 33 34 35 31 C 0.000000 32 H 15.055502 0.000000 33 H 13.462552 4.166214 0.000000 34 H 10.077416 5.610841 6.084742 0.000000 35 H 10.093900 8.033267 6.981970 4.187722 0.000000 36 H 8.617853 6.902244 4.883711 3.962509 5.179976 37 H 6.628637 9.736493 9.759995 5.033672 7.658855 38 H 4.579182 11.773217 11.295940 6.817624 8.522565 39 H 2.673493 14.053225 13.177088 8.986802 9.937706 40 H 2.673744 13.256415 11.197383 8.613074 8.210259 41 H 4.593721 10.783823 8.886329 6.289684 6.408184 42 H 11.049321 5.198522 2.576441 4.789092 6.246640 43 H 11.269368 4.796674 3.546143 4.769366 7.312613 36 37 38 39 40 36 H 0.000000 37 H 5.545658 0.000000 38 H 6.633192 2.243273 0.000000 39 H 8.332295 4.693942 2.450941 0.000000 40 H 6.513277 6.336643 4.950816 4.297746 0.000000 41 H 4.096889 4.789742 4.289799 4.949458 2.475536 42 H 2.495789 7.477375 8.881627 10.716332 8.886749 43 H 3.193488 6.906265 8.548512 10.574683 9.391895 41 42 43 41 H 0.000000 42 H 6.536042 0.000000 43 H 7.008134 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200935 0.0637575 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3211118302 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000022 -0.000002 0.000005 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3242 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2000 1916. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000862 0.000000292 -0.000000521 2 9 0.000000654 0.000002010 -0.000000500 3 9 0.000001343 -0.000000238 0.000000672 4 8 -0.000000567 -0.000000138 0.000000132 5 1 -0.000000460 0.000000109 -0.000000442 6 7 0.000000722 -0.000000440 0.000000918 7 7 -0.000000063 -0.000000415 0.000000166 8 7 0.000000528 -0.000000622 0.000000439 9 7 -0.000000183 -0.000000150 -0.000000027 10 7 -0.000000789 -0.000000069 0.000000837 11 6 0.000000555 0.000000400 -0.000000227 12 6 0.000000782 -0.000000136 0.000000156 13 6 0.000000362 -0.000000837 0.000000381 14 6 0.000000615 0.000000333 0.000000172 15 6 -0.000000166 -0.000000070 0.000000187 16 6 0.000000625 0.000000703 -0.000000177 17 6 0.000000662 0.000001547 -0.000000175 18 6 0.000001123 0.000001173 0.000000060 19 6 0.000001536 0.000000791 0.000000394 20 6 0.000001474 0.000000304 0.000000574 21 6 -0.000000012 -0.000000271 -0.000000035 22 6 -0.000000547 -0.000000199 -0.000000229 23 6 -0.000001534 -0.000000082 -0.000000495 24 6 -0.000000577 -0.000000166 -0.000000331 25 6 -0.000000784 -0.000000280 -0.000000290 26 6 -0.000001354 -0.000000162 -0.000000211 27 6 -0.000001169 -0.000000324 -0.000000626 28 6 -0.000000541 -0.000000114 -0.000000152 29 6 -0.000000214 -0.000000651 0.000000017 30 6 -0.000000157 0.000000051 0.000000200 31 6 -0.000000464 -0.000001000 -0.000001164 32 1 0.000000171 0.000000200 0.000000089 33 1 0.000001313 -0.000000768 0.000000811 34 1 -0.000000108 0.000001074 -0.000000356 35 1 0.000001520 0.000001556 0.000000019 36 1 0.000000433 -0.000000650 0.000000304 37 1 -0.000001553 0.000000231 -0.000000780 38 1 -0.000001540 0.000000118 -0.000000717 39 1 -0.000001512 -0.000000082 -0.000000662 40 1 0.000000242 -0.000000595 0.000000323 41 1 0.000000134 -0.000000518 0.000000296 42 1 0.000000635 -0.000000906 0.000000605 43 1 -0.000000273 -0.000001011 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002010 RMS 0.000000690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001027 RMS 0.000000116 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 38 DE= -1.77D-11 DEPred=-3.32D-11 R= 5.35D-01 Trust test= 5.35D-01 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -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 --- 0.00080 0.00184 0.00242 0.00350 0.00940 Eigenvalues --- 0.01198 0.01472 0.01512 0.01570 0.01815 Eigenvalues --- 0.01857 0.01910 0.01943 0.02039 0.02102 Eigenvalues --- 0.02120 0.02170 0.02176 0.02181 0.02212 Eigenvalues --- 0.02216 0.02234 0.02244 0.02251 0.02395 Eigenvalues --- 0.02444 0.02498 0.02543 0.02603 0.02625 Eigenvalues --- 0.02868 0.03669 0.04134 0.05368 0.05614 Eigenvalues --- 0.05714 0.05834 0.06201 0.06542 0.07500 Eigenvalues --- 0.07890 0.08544 0.09162 0.10010 0.12558 Eigenvalues --- 0.13001 0.14578 0.15856 0.15902 0.15943 Eigenvalues --- 0.15993 0.16002 0.16007 0.16017 0.16101 Eigenvalues --- 0.16642 0.17739 0.19925 0.20308 0.21199 Eigenvalues --- 0.22040 0.22390 0.22836 0.22918 0.23927 Eigenvalues --- 0.24130 0.24225 0.24374 0.24494 0.24991 Eigenvalues --- 0.25109 0.25740 0.25888 0.26724 0.27575 Eigenvalues --- 0.29284 0.30005 0.30716 0.31941 0.32449 Eigenvalues --- 0.33268 0.33999 0.34413 0.34986 0.35054 Eigenvalues --- 0.35273 0.35336 0.35403 0.35441 0.35477 Eigenvalues --- 0.35516 0.35630 0.35677 0.35808 0.35871 Eigenvalues --- 0.35982 0.36194 0.36866 0.40478 0.42324 Eigenvalues --- 0.42755 0.43915 0.44609 0.46037 0.46379 Eigenvalues --- 0.46957 0.47943 0.48323 0.49285 0.49913 Eigenvalues --- 0.50802 0.51142 0.52183 0.52675 0.53484 Eigenvalues --- 0.54994 0.56357 0.56896 0.58872 0.61077 Eigenvalues --- 0.65009 0.67607 1.34412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.30762293D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38214 0.61786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55815 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18735 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 0.00000 0.00000 0.00000 2.96160 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 0.00000 2.51910 R32 2.79165 0.00000 -0.00000 0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 -0.00000 0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10798 0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 -0.00000 2.03223 A27 2.15127 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94634 0.00000 0.00000 0.00000 0.00000 1.94634 A29 2.08083 0.00000 0.00001 -0.00000 0.00001 2.08083 A30 2.10300 -0.00000 -0.00000 0.00000 -0.00000 2.10300 A31 2.10047 -0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10770 0.00000 -0.00000 0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03337 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 0.00000 -0.00000 0.00000 -0.00000 2.11432 A43 2.10717 -0.00000 0.00000 0.00000 0.00000 2.10717 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02653 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 -0.00000 0.00000 2.14695 A47 1.93019 0.00000 -0.00000 0.00000 -0.00000 1.93019 A48 1.94048 0.00000 -0.00000 0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 -0.00000 0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 0.00000 3.14186 D1 0.00933 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12547 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 0.00000 -0.00000 -0.00799 D4 3.13973 0.00000 0.00000 0.00000 0.00001 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00001 2.95564 D8 -0.00823 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12662 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00972 0.00000 0.00001 0.00000 0.00001 0.00972 D20 -0.87136 -0.00000 -0.00001 0.00000 -0.00000 -0.87136 D21 -3.02771 -0.00000 -0.00001 0.00000 -0.00001 -3.02772 D22 1.18531 -0.00000 -0.00001 0.00000 -0.00001 1.18530 D23 2.25167 -0.00000 -0.00001 0.00000 -0.00001 2.25166 D24 0.09531 -0.00000 -0.00001 0.00000 -0.00001 0.09530 D25 -1.97485 -0.00000 -0.00001 0.00000 -0.00001 -1.97487 D26 -0.00793 0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 0.00000 -0.00000 -0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 0.00000 -0.00000 0.00156 D29 -3.14050 -0.00000 -0.00001 0.00000 -0.00001 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35165 0.00000 0.00000 0.00000 0.00001 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01954 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76271 0.00000 0.00000 0.00000 0.00001 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85794 0.00000 0.00000 0.00000 0.00001 2.85794 D38 1.54944 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03861 -0.00000 -0.00001 -0.00000 -0.00001 -0.03862 D40 -2.56381 -0.00000 -0.00000 0.00000 -0.00000 -2.56382 D41 2.45079 0.00000 -0.00001 -0.00000 -0.00001 2.45078 D42 -0.07441 -0.00000 -0.00001 0.00000 -0.00001 -0.07442 D43 0.10017 -0.00000 0.00001 -0.00000 0.00001 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36109 -0.00000 0.00001 -0.00000 0.00001 -2.36108 D46 0.21177 -0.00000 0.00000 -0.00000 0.00000 0.21177 D47 -2.85494 0.00000 0.00001 0.00000 0.00001 -2.85492 D48 0.30107 0.00000 0.00001 0.00000 0.00001 0.30108 D49 -0.25975 0.00000 0.00001 0.00000 0.00001 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00001 2.89626 D51 2.31861 0.00000 0.00001 0.00000 0.00001 2.31863 D52 -0.80857 0.00000 0.00001 0.00000 0.00001 -0.80855 D53 0.03504 0.00000 -0.00001 -0.00000 -0.00001 0.03503 D54 3.04468 0.00000 -0.00001 -0.00000 -0.00001 3.04466 D55 -2.51649 0.00000 -0.00001 -0.00000 -0.00001 -2.51650 D56 0.49315 -0.00000 -0.00001 -0.00000 -0.00001 0.49314 D57 1.19644 -0.00000 -0.00002 -0.00000 -0.00002 1.19643 D58 -2.07711 -0.00000 -0.00001 -0.00000 -0.00002 -2.07712 D59 -0.21351 -0.00000 -0.00001 -0.00000 -0.00001 -0.21352 D60 -2.56587 -0.00000 -0.00001 -0.00000 -0.00001 -2.56587 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 0.00000 -0.00000 3.13344 D64 -0.20372 -0.00000 -0.00000 0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 0.00000 -0.00000 -0.00000 -0.00000 -2.84762 D68 0.47168 -0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48559 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47830 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76419 -0.00000 0.00000 -0.00000 0.00000 2.76419 D74 -0.24085 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09327 -0.00000 -0.00004 0.00000 -0.00004 -0.09331 D76 3.02139 -0.00000 -0.00004 0.00000 -0.00004 3.02135 D77 1.24519 -0.00000 -0.00004 0.00000 -0.00003 1.24516 D78 -1.92333 -0.00000 -0.00004 0.00000 -0.00003 -1.92336 D79 -2.68961 -0.00000 -0.00004 0.00000 -0.00003 -2.68964 D80 0.42506 -0.00000 -0.00004 0.00000 -0.00003 0.42502 D81 0.00549 0.00000 0.00000 -0.00000 0.00000 0.00549 D82 -3.13559 0.00000 0.00001 -0.00000 0.00001 -3.13558 D83 3.14029 -0.00000 -0.00000 -0.00000 -0.00001 3.14028 D84 -0.00079 0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13926 0.00000 -0.00002 -0.00001 -0.00004 -3.13930 D86 0.00233 -0.00000 -0.00003 -0.00001 -0.00004 0.00229 D87 0.00179 -0.00000 -0.00003 -0.00001 -0.00004 0.00175 D88 -3.13980 -0.00000 -0.00003 -0.00001 -0.00004 -3.13984 D89 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D90 0.00053 -0.00000 -0.00001 -0.00000 -0.00001 0.00052 D91 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D94 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 -0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000257 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.422373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728882 5.277916 7.316796 2 9 0 -1.125670 7.880342 3.771423 3 9 0 3.832376 9.717965 3.954471 4 8 0 3.138744 5.678172 4.877462 5 1 0 3.377154 5.429821 3.958297 6 7 0 5.322726 7.403088 0.970467 7 7 0 4.498300 5.999975 2.520839 8 7 0 4.998399 7.112421 3.111049 9 7 0 2.016000 7.547899 8.471431 10 7 0 -0.444613 9.372483 15.439471 11 6 0 4.713114 6.224595 1.238909 12 6 0 5.480126 7.934845 2.169646 13 6 0 4.933352 7.261384 4.555575 14 6 0 3.529284 6.988477 5.058569 15 6 0 2.380160 8.045001 4.919179 16 6 0 1.043552 7.521104 4.564378 17 6 0 0.089439 8.349182 4.105306 18 6 0 0.282154 9.779914 4.196226 19 6 0 1.557739 10.217359 4.183398 20 6 0 2.589054 9.396521 4.382485 21 6 0 3.037563 7.616452 6.290603 22 6 0 2.288314 6.928967 7.362209 23 6 0 1.086648 5.483336 8.893713 24 6 0 1.331624 6.744122 9.356563 25 6 0 0.942207 7.293462 10.668425 26 6 0 0.248458 6.521593 11.607196 27 6 0 -0.110361 7.050901 12.833830 28 6 0 0.222742 8.373325 13.143663 29 6 0 0.915586 9.154613 12.215015 30 6 0 1.269290 8.614598 10.990467 31 6 0 -0.146601 8.926247 14.413866 32 1 0 4.420023 5.514113 0.479321 33 1 0 5.925491 8.891619 2.398530 34 1 0 0.837036 6.467202 4.690644 35 1 0 -0.579571 10.399895 4.437349 36 1 0 3.644177 8.421684 6.691006 37 1 0 0.576021 4.668825 9.384851 38 1 0 -0.017342 5.494953 11.384277 39 1 0 -0.647584 6.444888 13.553961 40 1 0 1.173580 10.179489 12.455446 41 1 0 1.805886 9.213408 10.265661 42 1 0 5.276794 8.258752 4.810319 43 1 0 5.594751 6.525089 5.018706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243163 0.000000 3 F 5.953483 5.290802 0.000000 4 O 2.845746 4.925251 4.201543 0.000000 5 H 3.744248 5.129854 4.312241 0.981520 0.000000 6 N 7.596577 7.046626 4.060059 4.796845 4.075066 7 N 5.585002 6.060427 4.040075 2.739639 1.910060 8 N 5.634134 6.207256 2.976547 2.938640 2.485440 9 N 2.562897 5.663099 5.330229 4.203932 5.167918 10 N 9.352401 11.782770 12.260392 11.749231 12.726659 11 C 6.836853 6.576209 4.511498 4.002035 3.132336 12 C 6.901033 6.797441 3.013337 4.231655 3.727856 13 C 4.671950 6.140826 2.758309 2.414702 2.476513 14 C 3.356644 4.911289 2.959900 1.379209 1.913936 15 C 3.718802 3.692601 2.416279 2.485773 2.959131 16 C 3.616266 2.337382 3.602183 2.807890 3.191629 17 C 4.736467 1.344537 3.988220 4.126594 4.399245 18 C 5.665595 2.402249 3.558983 5.044648 5.344057 19 C 5.851972 3.582186 2.340037 4.856492 5.126545 20 C 5.129619 4.058494 1.353651 3.791211 4.066417 21 C 2.869578 4.873235 3.241234 2.400861 3.215016 22 C 1.743846 5.045210 4.666403 2.908898 3.875517 23 C 1.715030 6.072714 7.061673 4.514348 5.441288 24 C 2.543270 6.206697 6.654330 4.946138 5.920546 25 C 3.989323 7.224208 7.701200 6.400718 7.377530 26 C 4.705945 8.070549 9.034681 7.372546 8.335848 27 C 6.079798 9.156748 10.074791 8.703152 9.672939 28 C 6.767746 9.481568 9.963873 9.170441 10.148176 29 C 6.299427 8.779792 8.778475 8.418299 9.386522 30 C 4.984027 7.641306 7.569152 7.034648 8.002331 31 C 8.197326 10.738440 11.218646 10.596532 11.574143 32 H 7.351809 6.869621 5.485833 4.583910 3.632899 33 H 7.406735 7.254404 2.735860 4.923139 4.572848 34 H 3.017692 2.587305 4.481236 2.440354 2.839840 35 H 6.313070 2.662674 4.490376 6.026129 6.370778 36 H 3.734066 5.618582 3.033874 3.327351 4.060819 37 H 2.444776 6.687314 8.098561 5.282318 6.154100 38 H 4.431794 8.054441 9.373162 7.234161 8.165294 39 H 6.775813 9.898846 11.087529 9.497672 10.454934 40 H 7.123167 9.272803 8.919012 9.030480 9.980813 41 H 4.918316 7.248877 6.647733 6.580813 7.521121 42 H 5.268349 6.497234 2.224438 3.351889 3.512468 43 H 4.667076 6.968249 3.799082 2.601767 2.691063 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198773 6.630794 6.149638 0.000000 10 N 15.700089 14.237178 13.664709 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432671 12 C 1.321201 2.197962 1.339656 7.201555 14.603342 13 C 3.608974 2.433222 1.453643 4.891519 12.322274 14 C 4.483405 2.890709 2.442642 3.774998 11.368310 15 C 4.966194 3.797457 3.315753 3.605304 10.973518 16 C 5.589406 4.292455 4.233203 4.026343 11.131482 17 C 6.173298 5.240932 5.159072 4.839085 11.392790 18 C 6.439114 5.905145 5.525948 5.124987 11.274075 19 C 5.693696 5.403455 4.756965 5.071809 11.463961 20 C 4.805061 4.318272 3.555082 4.523856 11.465629 21 C 5.794078 4.354063 3.769415 2.409212 9.945401 22 C 7.091320 5.402400 5.044857 1.299078 8.870277 23 C 9.187363 7.247055 7.169026 2.303136 7.766413 24 C 9.310733 7.570252 7.251713 1.377638 6.860399 25 C 10.641963 8.983433 8.579010 2.458567 5.385952 26 C 11.818005 10.044657 9.751694 3.743064 4.826412 27 C 13.053040 11.344689 10.983428 4.878416 3.505829 28 C 13.233968 11.694339 11.182581 5.072164 2.591219 29 C 12.203712 10.805768 10.184406 4.219818 3.506383 30 C 10.876511 9.433840 8.845791 2.835659 4.827577 31 C 14.593099 13.098941 12.550485 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590077 16.197462 33 H 2.149049 3.226985 2.129020 7.346416 14.521556 34 H 5.902289 4.281496 4.497597 4.105145 11.208058 35 H 7.472432 6.986922 6.609109 5.580743 11.050814 36 H 6.048110 4.897397 4.045267 2.566003 9.703497 37 H 10.040382 8.016913 8.055383 3.346183 7.734631 38 H 11.857687 9.960251 9.809188 4.102894 5.626935 39 H 13.960913 12.182276 11.890212 5.843238 3.488146 40 H 12.523121 11.279118 10.552436 4.848434 3.489157 41 H 10.101785 8.806674 8.111397 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953972 12.122450 43 H 4.151280 2.778001 2.083207 5.076899 12.376344 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538733 0.000000 14 C 4.071213 3.612101 1.516208 0.000000 15 C 4.722388 4.145101 2.695376 1.567214 0.000000 16 C 5.119118 5.058568 3.898471 2.589745 1.478808 17 C 5.840247 5.742645 4.984931 3.820048 2.449963 18 C 6.404641 5.876242 5.301487 4.368021 2.816773 19 C 5.879505 4.964896 4.502340 3.883116 2.436573 20 C 4.945181 3.923194 3.175611 2.672040 1.469111 21 C 5.501304 4.801017 2.594303 1.467668 1.580074 22 C 6.623489 6.177553 3.870907 2.617309 2.687445 23 C 8.502750 8.397954 6.064489 4.789598 4.902267 24 C 8.809126 8.383297 6.024076 4.833443 4.741528 25 C 10.211660 9.655741 7.300493 6.185182 5.973805 26 C 11.292597 10.882783 8.498287 7.339368 7.182930 27 C 12.585344 12.073099 9.696022 8.585196 8.356591 28 C 12.903629 12.176263 9.858068 8.844194 8.509076 29 C 11.978361 11.101004 8.854026 7.920751 7.523659 30 C 10.614373 9.797963 7.527574 6.552805 6.198306 31 C 14.300184 13.511619 11.214437 10.236634 9.864593 32 H 1.080583 3.137030 4.464561 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054573 4.431682 34 H 5.195894 5.483402 4.174778 2.766820 2.218763 35 H 7.461613 6.923791 6.344805 5.376465 3.812833 36 H 5.974546 4.904123 2.751061 2.175347 2.208846 37 H 9.267812 9.315380 7.002114 5.728810 5.881811 38 H 11.217757 11.003847 8.617471 7.404306 7.351751 39 H 13.433024 13.014278 10.620003 9.482268 9.289082 40 H 12.408875 11.374640 9.222753 8.393193 7.925098 41 H 9.943201 8.982217 6.796802 5.918972 5.502712 42 H 4.148554 2.668222 1.085169 2.174632 2.906550 43 H 3.892872 3.180832 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771159 2.377412 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639133 3.742172 4.081576 3.659905 2.647776 22 C 3.118961 4.178454 4.709143 4.631641 3.880467 23 C 4.785133 5.668893 6.416711 6.694772 6.158037 24 C 4.863304 5.629827 6.078364 6.235073 5.775622 25 C 6.109131 6.701962 6.964731 7.140282 6.829935 26 C 7.157687 7.722935 8.095694 8.395575 8.120348 27 C 8.362801 8.826810 9.066961 9.361569 9.176819 28 C 8.660492 9.039372 9.057519 9.244945 9.132612 29 C 7.824128 8.191375 8.068037 8.127033 8.012961 30 C 6.522369 6.990560 6.963771 6.999159 6.783701 31 C 10.020145 10.327397 10.262200 10.451518 10.408342 32 H 5.667121 6.319758 7.009593 6.635765 5.801744 33 H 5.513849 6.104656 5.988992 4.901081 3.914436 34 H 1.081343 2.107931 3.395056 3.852322 3.427162 35 H 3.307280 2.182487 1.088617 2.160071 3.324148 36 H 3.478051 4.396279 4.401354 3.723677 2.718982 37 H 5.620591 6.454099 7.289130 7.668449 7.171268 38 H 7.193177 7.819299 8.373689 8.754122 8.428560 39 H 9.210363 9.666779 9.977676 10.339363 10.163855 40 H 8.327837 8.616857 8.316791 8.281049 8.233426 41 H 5.995805 6.453143 6.283370 6.169555 5.937899 42 H 4.304063 5.235827 5.257136 4.249769 2.949832 43 H 4.681012 5.871123 6.284429 5.534262 4.205248 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102786 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211567 4.269197 2.794733 29 C 6.478225 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332615 7.343034 9.050654 9.479270 10.912338 33 H 5.011427 6.459038 8.787388 8.609854 9.786643 34 H 2.953467 3.075174 4.323898 4.700224 6.035531 35 H 4.926029 5.369070 6.841639 6.419970 7.126854 36 H 1.084759 2.125343 4.475127 3.907341 4.938966 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725780 4.038933 2.673717 2.143445 42 H 2.760063 4.148674 6.475676 6.206998 7.351044 43 H 3.057450 4.072794 6.035223 6.085986 7.359068 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926717 13.248395 13.644699 12.777356 11.402820 33 H 11.074531 12.194885 12.175707 11.024141 9.776416 34 H 6.941763 8.218865 8.687012 7.990276 6.669776 35 H 8.193507 9.051895 8.974998 8.017376 7.039100 36 H 6.269783 7.328702 7.303789 6.204601 4.915553 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631305 9.739460 9.746856 8.640153 7.374344 43 H 8.484754 9.690249 9.914099 8.977519 7.664044 31 32 33 34 35 31 C 0.000000 32 H 15.055506 0.000000 33 H 13.462533 4.166214 0.000000 34 H 10.077475 5.610830 6.084731 0.000000 35 H 10.094058 8.033231 6.981942 4.187722 0.000000 36 H 8.617839 6.902241 4.883706 3.962511 5.179994 37 H 6.628636 9.736494 9.759994 5.033673 7.658873 38 H 4.579181 11.773217 11.295939 6.817620 8.522580 39 H 2.673493 14.053227 13.177080 8.986823 9.937773 40 H 2.673744 13.256420 11.197357 8.613158 8.210480 41 H 4.593721 10.783828 8.886306 6.289764 6.408384 42 H 11.049294 5.198522 2.576441 4.789095 6.246649 43 H 11.269326 4.796673 3.546149 4.769363 7.312616 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633194 2.243272 0.000000 39 H 8.332292 4.693942 2.450941 0.000000 40 H 6.513255 6.336644 4.950816 4.297747 0.000000 41 H 4.096864 4.789743 4.289799 4.949459 2.475536 42 H 2.495791 7.477379 8.881632 10.716326 8.886707 43 H 3.193493 6.906271 8.548523 10.574675 9.391831 41 42 43 41 H 0.000000 42 H 6.536003 0.000000 43 H 7.008073 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200921 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3201256109 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000001 -0.000008 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1679 174. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2021 1904. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000991 0.000000147 -0.000000495 2 9 0.000000585 0.000001930 -0.000000494 3 9 0.000001352 -0.000000145 0.000000677 4 8 -0.000000465 -0.000000078 -0.000000176 5 1 -0.000000442 0.000000044 -0.000000228 6 7 0.000000831 -0.000000238 0.000000557 7 7 0.000000018 -0.000000224 0.000000098 8 7 0.000000470 -0.000000482 0.000000388 9 7 -0.000000248 -0.000000217 -0.000000066 10 7 -0.000000627 -0.000000466 -0.000000005 11 6 0.000000397 0.000000080 0.000000076 12 6 0.000000847 -0.000000432 0.000000476 13 6 0.000000201 -0.000000744 0.000000397 14 6 0.000000092 -0.000000000 0.000000148 15 6 0.000000384 0.000000153 0.000000066 16 6 0.000000352 0.000000911 -0.000000202 17 6 0.000000855 0.000001335 -0.000000132 18 6 0.000001353 0.000001314 0.000000078 19 6 0.000001498 0.000000738 0.000000419 20 6 0.000001161 0.000000285 0.000000414 21 6 0.000000105 -0.000000250 0.000000138 22 6 -0.000000356 -0.000000158 -0.000000116 23 6 -0.000001224 0.000000042 -0.000000569 24 6 -0.000000722 -0.000000106 -0.000000280 25 6 -0.000000721 -0.000000192 -0.000000257 26 6 -0.000001210 -0.000000090 -0.000000457 27 6 -0.000001139 -0.000000115 -0.000000446 28 6 -0.000000655 -0.000000316 -0.000000126 29 6 -0.000000236 -0.000000517 0.000000128 30 6 -0.000000222 -0.000000333 0.000000065 31 6 -0.000000600 -0.000000520 -0.000000283 32 1 0.000000160 0.000000253 -0.000000003 33 1 0.000001259 -0.000000738 0.000000838 34 1 -0.000000106 0.000000989 -0.000000419 35 1 0.000001536 0.000001588 0.000000088 36 1 0.000000373 -0.000000581 0.000000377 37 1 -0.000001596 0.000000195 -0.000000783 38 1 -0.000001549 0.000000060 -0.000000730 39 1 -0.000001501 -0.000000076 -0.000000658 40 1 0.000000181 -0.000000616 0.000000309 41 1 0.000000129 -0.000000473 0.000000233 42 1 0.000000623 -0.000000890 0.000000613 43 1 -0.000000153 -0.000001067 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 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 0.000000102 RMS 0.000000027 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 39 DE= 7.28D-12 DEPred=-4.42D-11 R=-1.65D-01 Trust test=-1.65D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -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 --- 0.00055 0.00206 0.00231 0.00346 0.00944 Eigenvalues --- 0.01228 0.01477 0.01525 0.01577 0.01815 Eigenvalues --- 0.01855 0.01910 0.01942 0.02036 0.02102 Eigenvalues --- 0.02120 0.02168 0.02170 0.02181 0.02211 Eigenvalues --- 0.02216 0.02234 0.02244 0.02253 0.02398 Eigenvalues --- 0.02447 0.02504 0.02541 0.02605 0.02627 Eigenvalues --- 0.02860 0.03683 0.04087 0.05354 0.05622 Eigenvalues --- 0.05708 0.05841 0.06240 0.06566 0.07513 Eigenvalues --- 0.07958 0.08557 0.09175 0.10120 0.12636 Eigenvalues --- 0.13040 0.14519 0.15855 0.15907 0.15941 Eigenvalues --- 0.15994 0.16002 0.16011 0.16020 0.16107 Eigenvalues --- 0.16687 0.17744 0.19909 0.20241 0.21188 Eigenvalues --- 0.22038 0.22385 0.22841 0.22914 0.23933 Eigenvalues --- 0.24137 0.24236 0.24385 0.24503 0.24991 Eigenvalues --- 0.25116 0.25740 0.25912 0.26744 0.27689 Eigenvalues --- 0.29289 0.30009 0.30831 0.31977 0.32396 Eigenvalues --- 0.33272 0.34061 0.34426 0.34993 0.35062 Eigenvalues --- 0.35271 0.35337 0.35406 0.35442 0.35477 Eigenvalues --- 0.35508 0.35634 0.35681 0.35812 0.35893 Eigenvalues --- 0.35984 0.36202 0.36897 0.40498 0.42356 Eigenvalues --- 0.42754 0.43741 0.44517 0.46034 0.46398 Eigenvalues --- 0.46972 0.48035 0.48326 0.49335 0.49964 Eigenvalues --- 0.50777 0.51438 0.52201 0.52678 0.53518 Eigenvalues --- 0.54973 0.56371 0.56933 0.58936 0.61073 Eigenvalues --- 0.65024 0.67671 1.35336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.44026891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57476 0.42524 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 -0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94634 0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 -0.00000 0.00000 0.00000 2.08083 A30 2.10300 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 0.00000 0.00000 -0.00000 -0.00000 2.11432 A43 2.10717 0.00000 -0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 -0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 -0.00000 0.00000 0.00000 2.14695 A47 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 -0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 -0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 -0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00000 0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 0.00000 -3.12968 D19 0.00972 0.00000 -0.00000 0.00001 0.00000 0.00973 D20 -0.87136 -0.00000 0.00000 -0.00001 -0.00001 -0.87137 D21 -3.02772 -0.00000 0.00000 -0.00001 -0.00001 -3.02772 D22 1.18530 -0.00000 0.00000 -0.00001 -0.00001 1.18529 D23 2.25166 -0.00000 0.00000 -0.00001 -0.00001 2.25165 D24 0.09530 -0.00000 0.00000 -0.00002 -0.00001 0.09529 D25 -1.97487 -0.00000 0.00001 -0.00002 -0.00001 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 0.00001 0.00000 0.76272 D35 -0.54578 -0.00000 -0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 0.00000 0.00000 -0.92431 D37 2.85794 -0.00000 -0.00000 0.00001 0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 0.00000 -0.00001 -0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45078 -0.00000 0.00000 -0.00001 -0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00001 -0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 0.00001 0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 0.00001 0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 -0.00001 0.00001 0.00000 -2.85492 D48 0.30108 0.00000 -0.00001 0.00001 0.00000 0.30108 D49 -0.25974 0.00000 -0.00000 0.00001 0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 -0.00001 0.00001 0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 0.00001 0.00000 -0.80855 D53 0.03503 0.00000 0.00001 -0.00001 -0.00001 0.03502 D54 3.04466 0.00000 0.00001 -0.00001 -0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 -0.00001 -0.00000 -2.51650 D56 0.49314 0.00000 0.00000 -0.00001 -0.00000 0.49314 D57 1.19643 -0.00000 0.00001 -0.00001 -0.00001 1.19642 D58 -2.07712 -0.00000 0.00001 -0.00001 -0.00001 -2.07713 D59 -0.21352 0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 -0.00000 0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 0.00000 2.92332 D67 -2.84762 0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 -0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 -0.00000 0.00000 0.00000 2.69313 D73 2.76419 0.00000 -0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09331 0.00000 0.00002 -0.00003 -0.00002 -0.09333 D76 3.02135 -0.00000 0.00002 -0.00003 -0.00002 3.02133 D77 1.24516 0.00000 0.00001 -0.00003 -0.00001 1.24514 D78 -1.92336 -0.00000 0.00001 -0.00003 -0.00002 -1.92338 D79 -2.68964 0.00000 0.00001 -0.00003 -0.00001 -2.68966 D80 0.42502 -0.00000 0.00001 -0.00003 -0.00002 0.42501 D81 0.00549 0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 -0.00000 0.00001 0.00000 -3.13558 D83 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14029 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13930 0.00000 0.00002 0.00002 0.00004 -3.13926 D86 0.00229 0.00000 0.00002 0.00002 0.00003 0.00233 D87 0.00175 0.00000 0.00002 0.00002 0.00004 0.00179 D88 -3.13984 0.00000 0.00002 0.00002 0.00004 -3.13981 D89 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D90 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14106 D93 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D94 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00005 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 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 0.000024 0.000004 NO Predicted change in Energy=-8.490749D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728841 5.277928 7.316783 2 9 0 -1.125663 7.880347 3.771378 3 9 0 3.832384 9.717968 3.954485 4 8 0 3.138735 5.678174 4.877464 5 1 0 3.377151 5.429820 3.958301 6 7 0 5.322736 7.403086 0.970480 7 7 0 4.498312 5.999969 2.520850 8 7 0 4.998404 7.112418 3.111061 9 7 0 2.015989 7.547901 8.471431 10 7 0 -0.444572 9.372469 15.439493 11 6 0 4.713129 6.224589 1.238920 12 6 0 5.480129 7.934844 2.169659 13 6 0 4.933348 7.261381 4.555586 14 6 0 3.529277 6.988478 5.058572 15 6 0 2.380154 8.045003 4.919173 16 6 0 1.043550 7.521108 4.564359 17 6 0 0.089443 8.349187 4.105274 18 6 0 0.282159 9.779918 4.196194 19 6 0 1.557744 10.217363 4.183381 20 6 0 2.589056 9.396524 4.382481 21 6 0 3.037548 7.616455 6.290601 22 6 0 2.288292 6.928972 7.362205 23 6 0 1.086613 5.483346 8.893703 24 6 0 1.331607 6.744126 9.356561 25 6 0 0.942202 7.293462 10.668428 26 6 0 0.248485 6.521583 11.607214 27 6 0 -0.110323 7.050887 12.833852 28 6 0 0.222760 8.373318 13.143675 29 6 0 0.915573 9.154617 12.215013 30 6 0 1.269266 8.614605 10.990460 31 6 0 -0.146570 8.926236 14.413884 32 1 0 4.420045 5.514105 0.479332 33 1 0 5.925488 8.891620 2.398544 34 1 0 0.837031 6.467207 4.690624 35 1 0 -0.579569 10.399901 4.437304 36 1 0 3.644160 8.421687 6.691008 37 1 0 0.575976 4.668839 9.384836 38 1 0 -0.017295 5.494935 11.384303 39 1 0 -0.647520 6.444864 13.553995 40 1 0 1.173551 10.179499 12.455436 41 1 0 1.805838 9.213424 10.265644 42 1 0 5.276792 8.258749 4.810332 43 1 0 5.594743 6.525085 5.018722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243155 0.000000 3 F 5.953478 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744249 5.129850 4.312245 0.981520 0.000000 6 N 7.596575 7.046606 4.060063 4.796843 4.075065 7 N 5.585006 6.060424 4.040085 2.739640 1.910062 8 N 5.634137 6.207248 2.976551 2.938640 2.485440 9 N 2.562897 5.663126 5.330224 4.203931 5.167917 10 N 9.352401 11.782836 12.260389 11.749229 12.726658 11 C 6.836853 6.576197 4.511507 4.002035 3.132335 12 C 6.901033 6.797423 3.013337 4.231653 3.727854 13 C 4.671955 6.140824 2.758308 2.414702 2.476513 14 C 3.356646 4.911289 2.959898 1.379209 1.913936 15 C 3.718798 3.692600 2.416279 2.485772 2.959132 16 C 3.616258 2.337382 3.602184 2.807889 3.191628 17 C 4.736460 1.344537 3.988221 4.126593 4.399242 18 C 5.665588 2.402249 3.558983 5.044647 5.344055 19 C 5.851966 3.582187 2.340037 4.856492 5.126546 20 C 5.129613 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743846 5.045219 4.666398 2.908898 3.875517 23 C 1.715031 6.072725 7.061668 4.514349 5.441289 24 C 2.543270 6.206725 6.654325 4.946138 5.920546 25 C 3.989324 7.224250 7.701195 6.400717 7.377530 26 C 4.705945 8.070616 9.034681 7.372545 8.335848 27 C 6.079799 9.156820 10.074791 8.703151 9.672938 28 C 6.767746 9.481625 9.963869 9.170440 10.148175 29 C 6.299428 8.779829 8.778467 8.418298 9.386522 30 C 4.984027 7.641333 7.569143 7.034648 8.002331 31 C 8.197327 10.738503 11.218643 10.596530 11.574142 32 H 7.351809 6.869610 5.485845 4.583910 3.632899 33 H 7.406733 7.254383 2.735852 4.923136 4.572846 34 H 3.017685 2.587305 4.481237 2.440353 2.839838 35 H 6.313063 2.662673 4.490376 6.026129 6.370776 36 H 3.734068 5.618584 3.033864 3.327350 4.060818 37 H 2.444776 6.687322 8.098556 5.282320 6.154101 38 H 4.431794 8.054521 9.373166 7.234160 8.165294 39 H 6.775813 9.898931 11.087531 9.497670 10.454934 40 H 7.123167 9.272829 8.919001 9.030479 9.980812 41 H 4.918317 7.248881 6.647720 6.580812 7.521121 42 H 5.268354 6.497233 2.224435 3.351889 3.512468 43 H 4.667085 6.968246 3.799080 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630794 6.149635 0.000000 10 N 15.700085 14.237177 13.664702 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603333 13 C 3.608974 2.433222 1.453643 4.891515 12.322262 14 C 4.483402 2.890711 2.442641 3.774997 11.368308 15 C 4.966188 3.797461 3.315753 3.605311 10.973531 16 C 5.589394 4.292456 4.233199 4.026359 11.131514 17 C 6.173281 5.240931 5.159066 4.839108 11.392840 18 C 6.439098 5.905145 5.525943 5.125010 11.274127 19 C 5.693685 5.403458 4.756963 5.071823 11.463995 20 C 4.805056 4.318277 3.555082 4.523861 11.465644 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247058 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860399 25 C 10.641959 8.983433 8.579006 2.458567 5.385952 26 C 11.818002 10.044656 9.751688 3.743064 4.826412 27 C 13.053037 11.344688 10.983421 4.878416 3.505829 28 C 13.233964 11.694338 11.182576 5.072164 2.591219 29 C 12.203708 10.805768 10.184402 4.219818 3.506383 30 C 10.876507 9.433841 8.845788 2.835659 4.827576 31 C 14.593095 13.098940 12.550479 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197465 33 H 2.149049 3.226985 2.129020 7.346409 14.521544 34 H 5.902278 4.281496 4.497593 4.105161 11.208089 35 H 7.472415 6.986922 6.609104 5.580771 11.050883 36 H 6.048108 4.897398 4.045267 2.565999 9.703490 37 H 10.040380 8.016916 8.055384 3.346183 7.734632 38 H 11.857685 9.960250 9.809181 4.102894 5.626935 39 H 13.960910 12.182274 11.890204 5.843237 3.488146 40 H 12.523116 11.279118 10.552433 4.848434 3.489157 41 H 10.101781 8.806676 8.111397 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953967 12.122436 43 H 4.151282 2.777997 2.083207 5.076892 12.376324 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722387 4.145094 2.695377 1.567214 0.000000 16 C 5.119113 5.058557 3.898470 2.589745 1.478807 17 C 5.840238 5.742629 4.984929 3.820047 2.449963 18 C 6.404633 5.876226 5.301486 4.368021 2.816774 19 C 5.879502 4.964884 4.502340 3.883117 2.436574 20 C 4.945183 3.923187 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397951 6.064490 4.789599 4.902268 24 C 8.809126 8.383293 6.024072 4.833443 4.741534 25 C 10.211660 9.655735 7.300487 6.185181 5.973814 26 C 11.292597 10.882777 8.498276 7.339366 7.182946 27 C 12.585344 12.073091 9.696010 8.585194 8.356608 28 C 12.903629 12.176256 9.858058 8.844192 8.509088 29 C 11.978361 11.100998 8.854021 7.920749 7.523665 30 C 10.614372 9.797958 7.527570 6.552804 6.198310 31 C 14.300184 13.511612 11.214426 10.236632 9.864606 32 H 1.080583 3.137030 4.464560 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054568 4.431672 34 H 5.195888 5.483391 4.174777 2.766820 2.218762 35 H 7.461605 6.923775 6.344805 5.376467 3.812834 36 H 5.974545 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002116 5.728811 5.881811 38 H 11.217759 11.003840 8.617458 7.404304 7.351770 39 H 13.433024 13.014270 10.619988 9.482266 9.289102 40 H 12.408874 11.374634 9.222750 8.393192 7.925101 41 H 9.943199 8.982213 6.796804 5.918972 5.502708 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659907 2.647775 22 C 3.118966 4.178462 4.709149 4.631645 3.880467 23 C 4.785139 5.668901 6.416718 6.694775 6.158037 24 C 4.863320 5.629849 6.078385 6.235086 5.775626 25 C 6.109153 6.701995 6.964764 7.140303 6.829943 26 C 7.157722 7.722987 8.095746 8.395608 8.120364 27 C 8.362837 8.826866 9.067017 9.361606 9.176836 28 C 8.660521 9.039416 9.057565 9.244974 9.132624 29 C 7.824145 8.191403 8.068066 8.127049 8.012966 30 C 6.522382 6.990580 6.963791 6.999170 6.783703 31 C 10.020176 10.327445 10.262250 10.451550 10.408355 32 H 5.667118 6.319751 7.009588 6.635765 5.801747 33 H 5.513835 6.104636 5.988971 4.901063 3.914424 34 H 1.081342 2.107931 3.395055 3.852324 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478052 4.396281 4.401357 3.723677 2.718978 37 H 5.620593 6.454104 7.289134 7.668450 7.171266 38 H 7.193220 7.819361 8.373749 8.754162 8.428581 39 H 9.210406 9.666845 9.977742 10.339407 10.163876 40 H 8.327848 8.616875 8.316810 8.281059 8.233426 41 H 5.995804 6.453144 6.283370 6.169551 5.937891 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332615 7.343034 9.050655 9.479271 10.912340 33 H 5.011422 6.459033 8.787385 8.609847 9.786635 34 H 2.953468 3.075180 4.323904 4.700240 6.035553 35 H 4.926034 5.369080 6.841649 6.419997 7.126896 36 H 1.084759 2.125342 4.475127 3.907338 4.938961 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475676 6.206994 7.351037 43 H 3.057452 4.072794 6.035224 6.085980 7.359057 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248399 13.644701 12.777358 11.402820 33 H 11.074522 12.194874 12.175696 11.024132 9.776408 34 H 6.941798 8.218901 8.687040 7.990293 6.669789 35 H 8.193572 9.051966 8.975058 8.017415 7.039128 36 H 6.269775 7.328695 7.303782 6.204596 4.915550 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631293 9.739446 9.746845 8.640146 7.374340 43 H 8.484733 9.690227 9.914082 8.977510 7.664040 31 32 33 34 35 31 C 0.000000 32 H 15.055509 0.000000 33 H 13.462521 4.166214 0.000000 34 H 10.077504 5.610826 6.084719 0.000000 35 H 10.094123 8.033224 6.981921 4.187721 0.000000 36 H 8.617832 6.902242 4.883701 3.962512 5.179999 37 H 6.628637 9.736495 9.759992 5.033678 7.658879 38 H 4.579181 11.773222 11.295929 6.817663 8.522654 39 H 2.673493 14.053232 13.177068 8.986865 9.937856 40 H 2.673744 13.256421 11.197348 8.613169 8.210509 41 H 4.593721 10.783827 8.886300 6.289765 6.408388 42 H 11.049281 5.198523 2.576442 4.789095 6.246651 43 H 11.269307 4.796671 3.546155 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633186 2.243273 0.000000 39 H 8.332283 4.693942 2.450941 0.000000 40 H 6.513252 6.336644 4.950816 4.297747 0.000000 41 H 4.096864 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477380 8.881618 10.716310 8.886703 43 H 3.193496 6.906274 8.548497 10.574647 9.391826 41 42 43 41 H 0.000000 42 H 6.536005 0.000000 43 H 7.008078 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200912 0.0637571 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3196502961 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000043 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1845 675. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2529 1754. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001013 0.000000041 -0.000000490 2 9 0.000000669 0.000001959 -0.000000433 3 9 0.000001440 -0.000000114 0.000000612 4 8 -0.000000482 -0.000000053 -0.000000233 5 1 -0.000000415 0.000000069 -0.000000175 6 7 0.000000896 -0.000000164 0.000000380 7 7 0.000000038 -0.000000058 0.000000096 8 7 0.000000399 -0.000000522 0.000000317 9 7 -0.000000364 -0.000000252 0.000000033 10 7 -0.000000597 -0.000000569 -0.000000265 11 6 0.000000289 -0.000000060 0.000000193 12 6 0.000000901 -0.000000521 0.000000714 13 6 0.000000264 -0.000000696 0.000000331 14 6 0.000000020 -0.000000270 0.000000064 15 6 0.000000630 0.000000212 0.000000204 16 6 0.000000248 0.000000899 -0.000000249 17 6 0.000000733 0.000001372 -0.000000202 18 6 0.000001434 0.000001379 0.000000150 19 6 0.000001370 0.000000643 0.000000428 20 6 0.000001057 0.000000391 0.000000296 21 6 0.000000077 -0.000000185 0.000000087 22 6 -0.000000279 -0.000000140 -0.000000006 23 6 -0.000001090 0.000000106 -0.000000473 24 6 -0.000000762 -0.000000069 -0.000000357 25 6 -0.000000706 -0.000000219 -0.000000239 26 6 -0.000001157 -0.000000043 -0.000000589 27 6 -0.000001242 -0.000000352 -0.000000550 28 6 -0.000000642 -0.000000399 -0.000000284 29 6 -0.000000039 -0.000000376 -0.000000049 30 6 -0.000000193 -0.000000475 0.000000018 31 6 -0.000000747 -0.000000235 0.000000364 32 1 0.000000143 0.000000267 -0.000000050 33 1 0.000001261 -0.000000724 0.000000824 34 1 -0.000000108 0.000000920 -0.000000410 35 1 0.000001569 0.000001567 0.000000100 36 1 0.000000381 -0.000000544 0.000000415 37 1 -0.000001602 0.000000202 -0.000000804 38 1 -0.000001634 0.000000105 -0.000000747 39 1 -0.000001604 -0.000000047 -0.000000648 40 1 0.000000224 -0.000000602 0.000000366 41 1 0.000000173 -0.000000493 0.000000288 42 1 0.000000617 -0.000000893 0.000000621 43 1 -0.000000160 -0.000001054 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001959 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 0.000000386 RMS 0.000000078 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 27 40 DE= -4.14D-11 DEPred=-8.49D-12 R= 4.87D+00 Trust test= 4.87D+00 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00053 0.00184 0.00238 0.00334 0.00990 Eigenvalues --- 0.01215 0.01514 0.01542 0.01598 0.01816 Eigenvalues --- 0.01857 0.01917 0.01947 0.02036 0.02105 Eigenvalues --- 0.02121 0.02170 0.02183 0.02210 0.02214 Eigenvalues --- 0.02216 0.02234 0.02244 0.02271 0.02409 Eigenvalues --- 0.02463 0.02536 0.02556 0.02608 0.02652 Eigenvalues --- 0.02953 0.03657 0.04078 0.05364 0.05622 Eigenvalues --- 0.05716 0.05872 0.06283 0.06575 0.07512 Eigenvalues --- 0.08012 0.08591 0.09225 0.10124 0.12623 Eigenvalues --- 0.13024 0.14606 0.15842 0.15887 0.15944 Eigenvalues --- 0.15998 0.16003 0.16014 0.16036 0.16103 Eigenvalues --- 0.16657 0.17758 0.19860 0.20258 0.21207 Eigenvalues --- 0.22021 0.22329 0.22873 0.22912 0.23944 Eigenvalues --- 0.24125 0.24249 0.24373 0.24517 0.24993 Eigenvalues --- 0.25115 0.25798 0.25929 0.26787 0.27359 Eigenvalues --- 0.29291 0.30054 0.30857 0.32010 0.32528 Eigenvalues --- 0.33287 0.34025 0.34435 0.34971 0.35059 Eigenvalues --- 0.35300 0.35343 0.35398 0.35449 0.35473 Eigenvalues --- 0.35482 0.35636 0.35660 0.35820 0.35900 Eigenvalues --- 0.35982 0.36213 0.36932 0.40549 0.42327 Eigenvalues --- 0.42756 0.44041 0.44761 0.46046 0.46426 Eigenvalues --- 0.46972 0.47987 0.48321 0.49282 0.49808 Eigenvalues --- 0.50625 0.51460 0.52129 0.52893 0.53462 Eigenvalues --- 0.54682 0.56382 0.56857 0.58922 0.61034 Eigenvalues --- 0.65041 0.67863 1.41533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.50948877D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21272 0.78728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 0.00000 -0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 -0.00000 0.00000 -0.00000 2.96160 R22 2.77349 0.00000 0.00000 -0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 -0.00000 0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 0.00000 2.05395 A42 2.11432 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 0.00000 -0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 0.00000 -0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00934 0.00000 -0.00000 0.00000 -0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 -0.00000 0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 -0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 -0.00000 0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00001 -0.00000 0.00000 -0.87137 D21 -3.02772 0.00000 0.00001 -0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00001 -0.00000 0.00000 1.18530 D23 2.25165 0.00000 0.00001 -0.00000 0.00001 2.25165 D24 0.09529 0.00000 0.00001 -0.00000 0.00001 0.09530 D25 -1.97488 0.00000 0.00001 -0.00000 0.00001 -1.97487 D26 -0.00793 -0.00000 -0.00000 0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 0.00000 -0.00000 -3.12561 D28 0.00156 0.00000 0.00000 -0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 -0.00000 0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 -0.00000 2.85794 D38 1.54945 0.00000 -0.00000 0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03862 D40 -2.56382 0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00000 0.00000 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 -0.00000 0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 -0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 -0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00001 -0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 -0.00000 0.00000 -2.07712 D59 -0.21352 -0.00000 0.00000 -0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 0.00000 -2.56587 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 -0.00000 0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09333 -0.00000 0.00001 -0.00000 0.00001 -0.09332 D76 3.02133 0.00000 0.00001 -0.00000 0.00001 3.02135 D77 1.24514 -0.00000 0.00001 -0.00000 0.00001 1.24515 D78 -1.92338 0.00000 0.00001 -0.00000 0.00001 -1.92337 D79 -2.68966 -0.00000 0.00001 -0.00000 0.00001 -2.68965 D80 0.42501 0.00000 0.00001 -0.00000 0.00001 0.42502 D81 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00549 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14029 0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D85 -3.13926 -0.00000 -0.00003 -0.00000 -0.00003 -3.13929 D86 0.00233 -0.00000 -0.00003 -0.00000 -0.00003 0.00229 D87 0.00179 -0.00000 -0.00003 -0.00000 -0.00003 0.00176 D88 -3.13981 -0.00000 -0.00003 -0.00000 -0.00003 -3.13984 D89 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14153 -0.00000 -0.00000 0.00000 0.00000 -3.14153 D94 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D99 3.14098 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 -0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000019 0.000004 NO Predicted change in Energy=-3.882609D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728869 5.277920 7.316792 2 9 0 -1.125668 7.880339 3.771404 3 9 0 3.832376 9.717967 3.954476 4 8 0 3.138742 5.678174 4.877464 5 1 0 3.377155 5.429821 3.958300 6 7 0 5.322729 7.403088 0.970472 7 7 0 4.498306 5.999973 2.520844 8 7 0 4.998402 7.112421 3.111054 9 7 0 2.015995 7.547900 8.471431 10 7 0 -0.444595 9.372477 15.439481 11 6 0 4.713121 6.224593 1.238914 12 6 0 5.480126 7.934846 2.169651 13 6 0 4.933350 7.261385 4.555580 14 6 0 3.529281 6.988478 5.058570 15 6 0 2.380157 8.045001 4.919176 16 6 0 1.043551 7.521104 4.564370 17 6 0 0.089439 8.349181 4.105293 18 6 0 0.282153 9.779912 4.196212 19 6 0 1.557738 10.217359 4.183391 20 6 0 2.589053 9.396522 4.382483 21 6 0 3.037557 7.616455 6.290602 22 6 0 2.288306 6.928970 7.362208 23 6 0 1.086637 5.483340 8.893711 24 6 0 1.331618 6.744124 9.356562 25 6 0 0.942205 7.293462 10.668426 26 6 0 0.248460 6.521592 11.607199 27 6 0 -0.110354 7.050899 12.833835 28 6 0 0.222749 8.373322 13.143668 29 6 0 0.915590 9.154612 12.215019 30 6 0 1.269289 8.614598 10.990468 31 6 0 -0.146588 8.926243 14.413874 32 1 0 4.420033 5.514109 0.479327 33 1 0 5.925487 8.891622 2.398535 34 1 0 0.837035 6.467201 4.690635 35 1 0 -0.579574 10.399893 4.437331 36 1 0 3.644168 8.421687 6.691006 37 1 0 0.576008 4.668829 9.384847 38 1 0 -0.017340 5.494952 11.384280 39 1 0 -0.647574 6.444884 13.553968 40 1 0 1.173584 10.179488 12.455449 41 1 0 1.805882 9.213410 10.265661 42 1 0 5.276793 8.258753 4.810323 43 1 0 5.594748 6.525090 5.018713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243162 0.000000 3 F 5.953481 5.290802 0.000000 4 O 2.845746 4.925250 4.201544 0.000000 5 H 3.744248 5.129852 4.312243 0.981520 0.000000 6 N 7.596575 7.046617 4.060061 4.796844 4.075066 7 N 5.585004 6.060426 4.040080 2.739639 1.910061 8 N 5.634135 6.207253 2.976549 2.938640 2.485440 9 N 2.562897 5.663110 5.330227 4.203932 5.167918 10 N 9.352401 11.782799 12.260391 11.749229 12.726658 11 C 6.836853 6.576204 4.511502 4.002035 3.132336 12 C 6.901033 6.797433 3.013337 4.231654 3.727855 13 C 4.671952 6.140825 2.758309 2.414702 2.476513 14 C 3.356644 4.911289 2.959899 1.379209 1.913936 15 C 3.718801 3.692600 2.416279 2.485773 2.959131 16 C 3.616264 2.337382 3.602184 2.807890 3.191629 17 C 4.736465 1.344537 3.988220 4.126594 4.399244 18 C 5.665593 2.402249 3.558983 5.044647 5.344056 19 C 5.851970 3.582186 2.340037 4.856492 5.126545 20 C 5.129617 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873236 3.241231 2.400861 3.215016 22 C 1.743846 5.045215 4.666401 2.908898 3.875517 23 C 1.715031 6.072720 7.061671 4.514348 5.441288 24 C 2.543270 6.206709 6.654328 4.946137 5.920545 25 C 3.989323 7.224226 7.701198 6.400717 7.377530 26 C 4.705945 8.070570 9.034680 7.372545 8.335848 27 C 6.079798 9.156772 10.074790 8.703151 9.672938 28 C 6.767746 9.481592 9.963871 9.170440 10.148175 29 C 6.299427 8.779814 8.778473 8.418298 9.386521 30 C 4.984027 7.641324 7.569150 7.034648 8.002331 31 C 8.197326 10.738467 11.218645 10.596531 11.574142 32 H 7.351809 6.869615 5.485838 4.583910 3.632899 33 H 7.406734 7.254395 2.735857 4.923138 4.572847 34 H 3.017691 2.587305 4.481236 2.440354 2.839839 35 H 6.313067 2.662674 4.490376 6.026129 6.370777 36 H 3.734067 5.618583 3.033869 3.327350 4.060819 37 H 2.444776 6.687319 8.098559 5.282319 6.154100 38 H 4.431794 8.054461 9.373162 7.234161 8.165293 39 H 6.775813 9.898872 11.087528 9.497671 10.454934 40 H 7.123167 9.272825 8.919009 9.030479 9.980812 41 H 4.918316 7.248892 6.647730 6.580812 7.521120 42 H 5.268351 6.497234 2.224437 3.351889 3.512468 43 H 4.667079 6.968247 3.799082 2.601766 2.691062 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630794 6.149637 0.000000 10 N 15.700087 14.237178 13.664706 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339657 7.201553 14.603338 13 C 3.608974 2.433222 1.453643 4.891518 12.322269 14 C 4.483403 2.890710 2.442641 3.774998 11.368309 15 C 4.966191 3.797459 3.315753 3.605307 10.973524 16 C 5.589400 4.292455 4.233201 4.026350 11.131496 17 C 6.173290 5.240932 5.159069 4.839094 11.392811 18 C 6.439107 5.905146 5.525946 5.124996 11.274096 19 C 5.693692 5.403457 4.756964 5.071814 11.463975 20 C 4.805058 4.318274 3.555082 4.523858 11.465636 21 C 5.794076 4.354064 3.769415 2.409212 9.945400 22 C 7.091319 5.402401 5.044857 1.299078 8.870277 23 C 9.187362 7.247056 7.169026 2.303136 7.766413 24 C 9.310732 7.570252 7.251712 1.377638 6.860399 25 C 10.641961 8.983433 8.579009 2.458567 5.385952 26 C 11.818004 10.044656 9.751693 3.743064 4.826412 27 C 13.053038 11.344689 10.983426 4.878416 3.505829 28 C 13.233966 11.694338 11.182579 5.072164 2.591219 29 C 12.203710 10.805768 10.184404 4.219818 3.506383 30 C 10.876509 9.433840 8.845789 2.835659 4.827576 31 C 14.593097 13.098941 12.550483 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197463 33 H 2.149049 3.226985 2.129020 7.346413 14.521551 34 H 5.902284 4.281496 4.497595 4.105152 11.208072 35 H 7.472425 6.986923 6.609107 5.580753 11.050841 36 H 6.048109 4.897397 4.045267 2.566002 9.703494 37 H 10.040381 8.016914 8.055383 3.346183 7.734631 38 H 11.857686 9.960251 9.809186 4.102894 5.626935 39 H 13.960911 12.182276 11.890210 5.843237 3.488146 40 H 12.523119 11.279118 10.552434 4.848434 3.489157 41 H 10.101783 8.806674 8.111396 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953971 12.122444 43 H 4.151281 2.778000 2.083207 5.076896 12.376335 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612099 1.516208 0.000000 15 C 4.722387 4.145098 2.695377 1.567214 0.000000 16 C 5.119115 5.058563 3.898470 2.589745 1.478807 17 C 5.840243 5.742638 4.984931 3.820047 2.449963 18 C 6.404638 5.876236 5.301487 4.368021 2.816773 19 C 5.879504 4.964891 4.502340 3.883116 2.436573 20 C 4.945182 3.923191 3.175611 2.672040 1.469111 21 C 5.501304 4.801016 2.594303 1.467668 1.580074 22 C 6.623489 6.177552 3.870907 2.617309 2.687446 23 C 8.502750 8.397952 6.064489 4.789599 4.902267 24 C 8.809126 8.383295 6.024075 4.833443 4.741531 25 C 10.211660 9.655738 7.300491 6.185181 5.973809 26 C 11.292597 10.882781 8.498284 7.339367 7.182935 27 C 12.585344 12.073096 9.696018 8.585195 8.356596 28 C 12.903629 12.176260 9.858064 8.844193 8.509081 29 C 11.978361 11.101001 8.854023 7.920750 7.523663 30 C 10.614373 9.797960 7.527571 6.552804 6.198310 31 C 14.300184 13.511616 11.214432 10.236633 9.864599 32 H 1.080583 3.137030 4.464561 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054571 4.431678 34 H 5.195891 5.483396 4.174777 2.766820 2.218763 35 H 7.461610 6.923785 6.344805 5.376466 3.812833 36 H 5.974546 4.904121 2.751061 2.175347 2.208846 37 H 9.267812 9.315379 7.002114 5.728810 5.881811 38 H 11.217757 11.003845 8.617468 7.404306 7.351755 39 H 13.433024 13.014275 10.619999 9.482267 9.289088 40 H 12.408875 11.374637 9.222749 8.393192 7.925103 41 H 9.943200 8.982214 6.796800 5.918971 5.502715 42 H 4.148554 2.668222 1.085169 2.174632 2.906551 43 H 3.892871 3.180834 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639134 3.742173 4.081576 3.659905 2.647775 22 C 3.118964 4.178458 4.709145 4.631642 3.880467 23 C 4.785136 5.668897 6.416714 6.694773 6.158037 24 C 4.863311 5.629836 6.078372 6.235078 5.775624 25 C 6.109140 6.701975 6.964744 7.140290 6.829938 26 C 7.157698 7.722951 8.095709 8.395584 8.120352 27 C 8.362813 8.826828 9.066978 9.361580 9.176824 28 C 8.660505 9.039390 9.057537 9.244957 9.132617 29 C 7.824139 8.191392 8.068054 8.127043 8.012965 30 C 6.522379 6.990574 6.963785 6.999167 6.783705 31 C 10.020158 10.327418 10.262221 10.451530 10.408348 32 H 5.667119 6.319755 7.009591 6.635765 5.801745 33 H 5.513843 6.104647 5.988984 4.901074 3.914431 34 H 1.081342 2.107931 3.395056 3.852323 3.427162 35 H 3.307280 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396279 4.401354 3.723676 2.718980 37 H 5.620593 6.454102 7.289133 7.668450 7.171267 38 H 7.193188 7.819314 8.373703 8.754130 8.428564 39 H 9.210376 9.666799 9.977695 10.339375 10.163860 40 H 8.327848 8.616873 8.316808 8.281060 8.233430 41 H 5.995813 6.453155 6.283381 6.169562 5.937901 42 H 4.304063 5.235827 5.257136 4.249770 2.949833 43 H 4.681011 5.871122 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332615 7.343033 9.050654 9.479270 10.912339 33 H 5.011425 6.459036 8.787387 8.609851 9.786640 34 H 2.953468 3.075177 4.323902 4.700231 6.035541 35 H 4.926031 5.369073 6.841643 6.419980 7.126870 36 H 1.084759 2.125343 4.475127 3.907340 4.938964 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475676 6.206996 7.351042 43 H 3.057451 4.072794 6.035223 6.085984 7.359063 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926717 13.248396 13.644699 12.777357 11.402820 33 H 11.074528 12.194881 12.175703 11.024137 9.776412 34 H 6.941774 8.218877 8.687025 7.990287 6.669786 35 H 8.193526 9.051917 8.975022 8.017398 7.039118 36 H 6.269781 7.328700 7.303786 6.204598 4.915551 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631302 9.739456 9.746851 8.640149 7.374341 43 H 8.484748 9.690242 9.914092 8.977512 7.664039 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462528 4.166214 0.000000 34 H 10.077488 5.610827 6.084725 0.000000 35 H 10.094084 8.033228 6.981933 4.187721 0.000000 36 H 8.617836 6.902241 4.883704 3.962511 5.179995 37 H 6.628637 9.736494 9.759993 5.033677 7.658876 38 H 4.579181 11.773217 11.295936 6.817632 8.522597 39 H 2.673493 14.053228 13.177076 8.986836 9.937796 40 H 2.673744 13.256421 11.197353 8.613168 8.210503 41 H 4.593721 10.783828 8.886302 6.289772 6.408399 42 H 11.049289 5.198523 2.576441 4.789095 6.246650 43 H 11.269318 4.796672 3.546152 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633192 2.243272 0.000000 39 H 8.332289 4.693942 2.450941 0.000000 40 H 6.513252 6.336644 4.950816 4.297747 0.000000 41 H 4.096862 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477379 8.881630 10.716322 8.886703 43 H 3.193494 6.906272 8.548518 10.574667 9.391824 41 42 43 41 H 0.000000 42 H 6.536000 0.000000 43 H 7.008069 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200917 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3199184920 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000033 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2455. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 735 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2455. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2809 126. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001022 0.000000138 -0.000000514 2 9 0.000000532 0.000001917 -0.000000491 3 9 0.000001327 -0.000000133 0.000000649 4 8 -0.000000461 -0.000000061 -0.000000221 5 1 -0.000000426 0.000000054 -0.000000195 6 7 0.000000856 -0.000000203 0.000000507 7 7 0.000000016 -0.000000226 0.000000069 8 7 0.000000440 -0.000000428 0.000000413 9 7 -0.000000214 -0.000000228 -0.000000039 10 7 -0.000000599 -0.000000507 -0.000000074 11 6 0.000000355 0.000000040 0.000000117 12 6 0.000000881 -0.000000485 0.000000501 13 6 0.000000230 -0.000000705 0.000000390 14 6 0.000000025 -0.000000112 0.000000122 15 6 0.000000384 0.000000219 0.000000052 16 6 0.000000407 0.000000915 -0.000000149 17 6 0.000000860 0.000001300 -0.000000151 18 6 0.000001242 0.000001268 0.000000095 19 6 0.000001585 0.000000900 0.000000353 20 6 0.000001225 0.000000161 0.000000490 21 6 0.000000106 -0.000000253 0.000000177 22 6 -0.000000354 -0.000000163 -0.000000124 23 6 -0.000001179 0.000000064 -0.000000586 24 6 -0.000000748 -0.000000094 -0.000000261 25 6 -0.000000715 -0.000000178 -0.000000241 26 6 -0.000001177 -0.000000084 -0.000000504 27 6 -0.000001152 -0.000000163 -0.000000443 28 6 -0.000000659 -0.000000366 -0.000000175 29 6 -0.000000195 -0.000000451 0.000000094 30 6 -0.000000235 -0.000000396 0.000000034 31 6 -0.000000654 -0.000000423 -0.000000104 32 1 0.000000170 0.000000253 -0.000000014 33 1 0.000001241 -0.000000726 0.000000848 34 1 -0.000000105 0.000001002 -0.000000425 35 1 0.000001536 0.000001597 0.000000074 36 1 0.000000382 -0.000000568 0.000000386 37 1 -0.000001608 0.000000195 -0.000000788 38 1 -0.000001569 0.000000070 -0.000000734 39 1 -0.000001512 -0.000000071 -0.000000652 40 1 0.000000187 -0.000000620 0.000000323 41 1 0.000000129 -0.000000470 0.000000235 42 1 0.000000609 -0.000000902 0.000000614 43 1 -0.000000135 -0.000001077 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 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 0.000000112 RMS 0.000000023 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 27 41 DE= 2.23D-11 DEPred=-3.88D-11 R=-5.74D-01 Trust test=-5.74D-01 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00067 0.00204 0.00266 0.00346 0.00945 Eigenvalues --- 0.01268 0.01497 0.01520 0.01593 0.01815 Eigenvalues --- 0.01858 0.01915 0.01943 0.02038 0.02108 Eigenvalues --- 0.02121 0.02168 0.02170 0.02182 0.02213 Eigenvalues --- 0.02215 0.02234 0.02243 0.02264 0.02401 Eigenvalues --- 0.02449 0.02524 0.02546 0.02602 0.02636 Eigenvalues --- 0.02864 0.03671 0.04052 0.05373 0.05630 Eigenvalues --- 0.05722 0.05873 0.06318 0.06568 0.07523 Eigenvalues --- 0.07901 0.08586 0.09205 0.10336 0.12750 Eigenvalues --- 0.13024 0.14529 0.15856 0.15913 0.15940 Eigenvalues --- 0.15997 0.16003 0.16012 0.16021 0.16111 Eigenvalues --- 0.16724 0.17756 0.20010 0.20289 0.21203 Eigenvalues --- 0.22036 0.22419 0.22872 0.22914 0.23945 Eigenvalues --- 0.24153 0.24270 0.24397 0.24487 0.24994 Eigenvalues --- 0.25126 0.25747 0.25927 0.26784 0.27760 Eigenvalues --- 0.29299 0.30007 0.30854 0.32032 0.32390 Eigenvalues --- 0.33284 0.34108 0.34441 0.34987 0.35061 Eigenvalues --- 0.35288 0.35337 0.35401 0.35452 0.35477 Eigenvalues --- 0.35507 0.35639 0.35682 0.35819 0.35910 Eigenvalues --- 0.35984 0.36225 0.36953 0.40507 0.42338 Eigenvalues --- 0.42757 0.44034 0.44497 0.46046 0.46466 Eigenvalues --- 0.46980 0.48082 0.48404 0.49317 0.49953 Eigenvalues --- 0.50766 0.51507 0.52222 0.52710 0.53563 Eigenvalues --- 0.54865 0.56406 0.57011 0.58964 0.61073 Eigenvalues --- 0.65047 0.67986 1.37885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-8.05088470D-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: 0.86850 0.13150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 -0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11432 A43 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 0.00000 0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 0.00000 2.12028 A59 2.08862 0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 0.00000 -0.00000 -0.00000 2.95563 D8 -0.00823 0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00000 -3.02772 D22 1.18530 -0.00000 -0.00000 -0.00000 -0.00000 1.18530 D23 2.25165 -0.00000 -0.00000 -0.00000 -0.00000 2.25165 D24 0.09530 -0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97487 -0.00000 -0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 0.00000 0.00000 -0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85794 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07712 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 -0.00000 0.00000 0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13344 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84762 -0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09332 -0.00000 -0.00000 -0.00001 -0.00001 -0.09333 D76 3.02135 -0.00000 -0.00000 -0.00001 -0.00001 3.02134 D77 1.24515 -0.00000 -0.00000 -0.00001 -0.00001 1.24514 D78 -1.92337 -0.00000 -0.00000 -0.00001 -0.00001 -1.92338 D79 -2.68965 -0.00000 -0.00000 -0.00001 -0.00001 -2.68966 D80 0.42502 -0.00000 -0.00000 -0.00001 -0.00001 0.42501 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14028 -0.00000 0.00000 -0.00000 0.00000 3.14029 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13929 0.00000 0.00000 -0.00000 0.00000 -3.13929 D86 0.00229 0.00000 0.00000 -0.00000 0.00000 0.00230 D87 0.00176 0.00000 0.00000 -0.00000 0.00000 0.00176 D88 -3.13984 0.00000 0.00000 -0.00000 0.00000 -3.13984 D89 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D93 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D94 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 0.00000 -0.00000 -0.00040 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D104 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000044 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.015765D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728853 5.277926 7.316787 2 9 0 -1.125665 7.880332 3.771385 3 9 0 3.832375 9.717969 3.954479 4 8 0 3.138742 5.678175 4.877466 5 1 0 3.377157 5.429821 3.958303 6 7 0 5.322733 7.403089 0.970477 7 7 0 4.498313 5.999972 2.520849 8 7 0 4.998404 7.112423 3.111059 9 7 0 2.015992 7.547902 8.471431 10 7 0 -0.444575 9.372471 15.439492 11 6 0 4.713129 6.224592 1.238919 12 6 0 5.480127 7.934848 2.169656 13 6 0 4.933349 7.261387 4.555584 14 6 0 3.529279 6.988480 5.058572 15 6 0 2.380153 8.045001 4.919173 16 6 0 1.043550 7.521101 4.564362 17 6 0 0.089439 8.349176 4.105278 18 6 0 0.282150 9.779908 4.196196 19 6 0 1.557735 10.217357 4.183380 20 6 0 2.589049 9.396522 4.382479 21 6 0 3.037550 7.616457 6.290601 22 6 0 2.288298 6.928973 7.362206 23 6 0 1.086623 5.483345 8.893706 24 6 0 1.331611 6.744126 9.356562 25 6 0 0.942203 7.293463 10.668428 26 6 0 0.248460 6.521593 11.607201 27 6 0 -0.110349 7.050897 12.833839 28 6 0 0.222759 8.373319 13.143674 29 6 0 0.915598 9.154610 12.215024 30 6 0 1.269292 8.614597 10.990471 31 6 0 -0.146573 8.926238 14.413883 32 1 0 4.420045 5.514107 0.479332 33 1 0 5.925485 8.891625 2.398540 34 1 0 0.837035 6.467199 4.690629 35 1 0 -0.579579 10.399888 4.437308 36 1 0 3.644160 8.421692 6.691006 37 1 0 0.575990 4.668836 9.384841 38 1 0 -0.017343 5.494953 11.384281 39 1 0 -0.647568 6.444882 13.553973 40 1 0 1.173595 10.179484 12.455456 41 1 0 1.805884 9.213409 10.265664 42 1 0 5.276790 8.258756 4.810328 43 1 0 5.594746 6.525093 5.018720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243154 0.000000 3 F 5.953478 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129849 4.312244 0.981520 0.000000 6 N 7.596575 7.046609 4.060062 4.796844 4.075065 7 N 5.585005 6.060423 4.040082 2.739640 1.910062 8 N 5.634137 6.207249 2.976550 2.938640 2.485440 9 N 2.562897 5.663123 5.330225 4.203931 5.167917 10 N 9.352401 11.782830 12.260391 11.749229 12.726658 11 C 6.836853 6.576198 4.511505 4.002035 3.132336 12 C 6.901033 6.797426 3.013337 4.231654 3.727855 13 C 4.671954 6.140824 2.758308 2.414702 2.476513 14 C 3.356645 4.911289 2.959898 1.379209 1.913936 15 C 3.718797 3.692600 2.416279 2.485772 2.959131 16 C 3.616258 2.337382 3.602184 2.807889 3.191627 17 C 4.736459 1.344537 3.988220 4.126593 4.399242 18 C 5.665587 2.402249 3.558983 5.044647 5.344055 19 C 5.851965 3.582187 2.340037 4.856492 5.126545 20 C 5.129613 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873237 3.241229 2.400860 3.215016 22 C 1.743845 5.045218 4.666399 2.908898 3.875517 23 C 1.715031 6.072721 7.061668 4.514348 5.441289 24 C 2.543270 6.206720 6.654326 4.946137 5.920545 25 C 3.989323 7.224244 7.701196 6.400717 7.377529 26 C 4.705945 8.070589 9.034679 7.372545 8.335848 27 C 6.079798 9.156795 10.074789 8.703151 9.672938 28 C 6.767746 9.481618 9.963871 9.170439 10.148175 29 C 6.299427 8.779840 8.778472 8.418298 9.386521 30 C 4.984027 7.641346 7.569149 7.034647 8.002330 31 C 8.197327 10.738496 11.218645 10.596530 11.574142 32 H 7.351808 6.869609 5.485841 4.583910 3.632899 33 H 7.406734 7.254387 2.735854 4.923137 4.572846 34 H 3.017684 2.587305 4.481237 2.440353 2.839837 35 H 6.313062 2.662673 4.490376 6.026129 6.370775 36 H 3.734068 5.618584 3.033865 3.327350 4.060818 37 H 2.444776 6.687319 8.098557 5.282319 6.154101 38 H 4.431794 8.054476 9.373160 7.234160 8.165293 39 H 6.775813 9.898895 11.087527 9.497671 10.454934 40 H 7.123167 9.272852 8.919009 9.030478 9.980812 41 H 4.918316 7.248913 6.647729 6.580811 7.521120 42 H 5.268354 6.497234 2.224436 3.351889 3.512468 43 H 4.667084 6.968246 3.799081 2.601765 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198770 6.630794 6.149636 0.000000 10 N 15.700086 14.237177 13.664703 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201551 14.603335 13 C 3.608974 2.433222 1.453643 4.891515 12.322264 14 C 4.483403 2.890711 2.442641 3.774997 11.368308 15 C 4.966189 3.797460 3.315753 3.605310 10.973530 16 C 5.589396 4.292454 4.233200 4.026357 11.131511 17 C 6.173284 5.240929 5.159066 4.839105 11.392835 18 C 6.439100 5.905144 5.525943 5.125007 11.274123 19 C 5.693687 5.403456 4.756963 5.071822 11.463993 20 C 4.805056 4.318275 3.555082 4.523861 11.465644 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247057 7.169026 2.303136 7.766413 24 C 9.310731 7.570253 7.251711 1.377638 6.860399 25 C 10.641960 8.983433 8.579007 2.458567 5.385952 26 C 11.818003 10.044657 9.751691 3.743064 4.826412 27 C 13.053037 11.344689 10.983424 4.878416 3.505829 28 C 13.233964 11.694338 11.182576 5.072164 2.591219 29 C 12.203709 10.805768 10.184401 4.219818 3.506383 30 C 10.876508 9.433840 8.845787 2.835659 4.827577 31 C 14.593096 13.098940 12.550480 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197465 33 H 2.149049 3.226985 2.129020 7.346410 14.521546 34 H 5.902280 4.281495 4.497593 4.105159 11.208086 35 H 7.472417 6.986921 6.609104 5.580768 11.050876 36 H 6.048108 4.897398 4.045267 2.566000 9.703491 37 H 10.040380 8.016915 8.055384 3.346183 7.734631 38 H 11.857685 9.960251 9.809185 4.102894 5.626936 39 H 13.960910 12.182276 11.890208 5.843238 3.488146 40 H 12.523117 11.279117 10.552431 4.848434 3.489157 41 H 10.101781 8.806674 8.111393 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953968 12.122438 43 H 4.151281 2.777998 2.083207 5.076893 12.376326 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722386 4.145095 2.695377 1.567214 0.000000 16 C 5.119113 5.058559 3.898470 2.589745 1.478807 17 C 5.840238 5.742631 4.984930 3.820047 2.449963 18 C 6.404633 5.876229 5.301486 4.368021 2.816774 19 C 5.879501 4.964886 4.502340 3.883116 2.436574 20 C 4.945182 3.923188 3.175611 2.672040 1.469110 21 C 5.501304 4.801015 2.594304 1.467668 1.580075 22 C 6.623489 6.177551 3.870907 2.617309 2.687446 23 C 8.502750 8.397952 6.064490 4.789599 4.902267 24 C 8.809126 8.383294 6.024073 4.833443 4.741533 25 C 10.211660 9.655736 7.300488 6.185181 5.973813 26 C 11.292597 10.882779 8.498281 7.339367 7.182939 27 C 12.585344 12.073094 9.696015 8.585195 8.356601 28 C 12.903629 12.176257 9.858060 8.844192 8.509087 29 C 11.978361 11.100999 8.854018 7.920749 7.523669 30 C 10.614373 9.797958 7.527567 6.552803 6.198315 31 C 14.300184 13.511613 11.214427 10.236632 9.864605 32 H 1.080583 3.137030 4.464561 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054569 4.431675 34 H 5.195889 5.483393 4.174777 2.766820 2.218762 35 H 7.461605 6.923778 6.344805 5.376466 3.812834 36 H 5.974545 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002116 5.728811 5.881810 38 H 11.217758 11.003843 8.617467 7.404305 7.351758 39 H 13.433024 13.014273 10.619996 9.482267 9.289092 40 H 12.408875 11.374634 9.222744 8.393191 7.925110 41 H 9.943200 8.982211 6.796796 5.918970 5.502720 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639134 3.742174 4.081578 3.659906 2.647775 22 C 3.118965 4.178461 4.709149 4.631644 3.880467 23 C 4.785136 5.668898 6.416715 6.694773 6.158036 24 C 4.863316 5.629845 6.078381 6.235084 5.775625 25 C 6.109150 6.701990 6.964759 7.140299 6.829942 26 C 7.157707 7.722965 8.095724 8.395593 8.120356 27 C 8.362824 8.826846 9.066997 9.361592 9.176829 28 C 8.660518 9.039411 9.057560 9.244972 9.132623 29 C 7.824152 8.191413 8.068077 8.127058 8.012972 30 C 6.522390 6.990592 6.963805 6.999180 6.783710 31 C 10.020173 10.327440 10.262246 10.451547 10.408355 32 H 5.667117 6.319751 7.009587 6.635763 5.801745 33 H 5.513838 6.104640 5.988976 4.901067 3.914427 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396280 4.401356 3.723677 2.718979 37 H 5.620592 6.454101 7.289132 7.668449 7.171265 38 H 7.193195 7.819326 8.373715 8.754138 8.428567 39 H 9.210387 9.666816 9.977713 10.339387 10.163865 40 H 8.327862 8.616896 8.316833 8.281077 8.233438 41 H 5.995824 6.453172 6.283401 6.169576 5.937907 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332615 7.343034 9.050654 9.479271 10.912340 33 H 5.011423 6.459034 8.787386 8.609849 9.786637 34 H 2.953468 3.075179 4.323902 4.700237 6.035549 35 H 4.926034 5.369079 6.841646 6.419992 7.126890 36 H 1.084759 2.125342 4.475127 3.907338 4.938962 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475677 6.206995 7.351039 43 H 3.057452 4.072794 6.035225 6.085981 7.359059 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248397 13.644701 12.777358 11.402821 33 H 11.074525 12.194878 12.175699 11.024132 9.776409 34 H 6.941783 8.218888 8.687037 7.990299 6.669796 35 H 8.193546 9.051942 8.975051 8.017428 7.039143 36 H 6.269779 7.328698 7.303783 6.204595 4.915548 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631299 9.739452 9.746846 8.640144 7.374337 43 H 8.484744 9.690236 9.914084 8.977504 7.664033 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462524 4.166214 0.000000 34 H 10.077501 5.610826 6.084722 0.000000 35 H 10.094117 8.033223 6.981926 4.187721 0.000000 36 H 8.617833 6.902241 4.883702 3.962512 5.179999 37 H 6.628637 9.736495 9.759992 5.033675 7.658876 38 H 4.579181 11.773218 11.295934 6.817639 8.522613 39 H 2.673493 14.053229 13.177073 8.986846 9.937820 40 H 2.673744 13.256422 11.197348 8.613181 8.210536 41 H 4.593721 10.783829 8.886298 6.289782 6.408424 42 H 11.049284 5.198523 2.576441 4.789096 6.246651 43 H 11.269309 4.796672 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633191 2.243272 0.000000 39 H 8.332287 4.693942 2.450941 0.000000 40 H 6.513249 6.336644 4.950816 4.297747 0.000000 41 H 4.096859 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477381 8.881627 10.716318 8.886697 43 H 3.193496 6.906274 8.548514 10.574661 9.391815 41 42 43 41 H 0.000000 42 H 6.535996 0.000000 43 H 7.008063 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200914 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3197428307 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000009 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1155 225. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001007 0.000000059 -0.000000473 2 9 0.000000652 0.000001952 -0.000000440 3 9 0.000001381 -0.000000139 0.000000639 4 8 -0.000000462 -0.000000038 -0.000000231 5 1 -0.000000425 0.000000039 -0.000000192 6 7 0.000000883 -0.000000179 0.000000411 7 7 0.000000039 -0.000000096 0.000000080 8 7 0.000000413 -0.000000487 0.000000329 9 7 -0.000000331 -0.000000210 -0.000000020 10 7 -0.000000643 -0.000000485 -0.000000069 11 6 0.000000296 -0.000000050 0.000000196 12 6 0.000000891 -0.000000506 0.000000667 13 6 0.000000244 -0.000000698 0.000000345 14 6 0.000000027 -0.000000249 0.000000083 15 6 0.000000592 0.000000272 0.000000153 16 6 0.000000284 0.000000904 -0.000000227 17 6 0.000000723 0.000001393 -0.000000214 18 6 0.000001378 0.000001306 0.000000137 19 6 0.000001453 0.000000716 0.000000416 20 6 0.000001093 0.000000338 0.000000349 21 6 0.000000141 -0.000000232 0.000000147 22 6 -0.000000354 -0.000000136 -0.000000081 23 6 -0.000001148 0.000000087 -0.000000547 24 6 -0.000000727 -0.000000114 -0.000000313 25 6 -0.000000704 -0.000000195 -0.000000252 26 6 -0.000001174 -0.000000080 -0.000000494 27 6 -0.000001146 -0.000000094 -0.000000431 28 6 -0.000000685 -0.000000339 -0.000000128 29 6 -0.000000235 -0.000000484 0.000000139 30 6 -0.000000222 -0.000000398 0.000000056 31 6 -0.000000583 -0.000000492 -0.000000231 32 1 0.000000151 0.000000263 -0.000000041 33 1 0.000001260 -0.000000713 0.000000835 34 1 -0.000000114 0.000000928 -0.000000419 35 1 0.000001567 0.000001573 0.000000097 36 1 0.000000380 -0.000000558 0.000000401 37 1 -0.000001586 0.000000197 -0.000000794 38 1 -0.000001572 0.000000068 -0.000000734 39 1 -0.000001523 -0.000000068 -0.000000668 40 1 0.000000183 -0.000000625 0.000000312 41 1 0.000000143 -0.000000472 0.000000240 42 1 0.000000612 -0.000000892 0.000000619 43 1 -0.000000145 -0.000001064 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001952 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 0.000000109 RMS 0.000000029 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 27 42 DE= -1.86D-11 DEPred=-2.02D-12 R= 9.25D+00 Trust test= 9.25D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00065 0.00177 0.00228 0.00344 0.00928 Eigenvalues --- 0.01214 0.01497 0.01525 0.01590 0.01814 Eigenvalues --- 0.01856 0.01915 0.01945 0.02033 0.02106 Eigenvalues --- 0.02120 0.02168 0.02170 0.02183 0.02213 Eigenvalues --- 0.02216 0.02234 0.02242 0.02260 0.02398 Eigenvalues --- 0.02453 0.02513 0.02541 0.02606 0.02632 Eigenvalues --- 0.02866 0.03664 0.04111 0.05359 0.05616 Eigenvalues --- 0.05716 0.05866 0.06347 0.06560 0.07522 Eigenvalues --- 0.07900 0.08533 0.09185 0.10135 0.12673 Eigenvalues --- 0.13063 0.14501 0.15858 0.15902 0.15942 Eigenvalues --- 0.15996 0.16003 0.16010 0.16018 0.16110 Eigenvalues --- 0.16675 0.17782 0.19993 0.20251 0.21217 Eigenvalues --- 0.22032 0.22438 0.22852 0.22917 0.23949 Eigenvalues --- 0.24165 0.24271 0.24387 0.24518 0.24993 Eigenvalues --- 0.25129 0.25770 0.25920 0.26828 0.27780 Eigenvalues --- 0.29289 0.30014 0.30834 0.32021 0.32457 Eigenvalues --- 0.33278 0.34128 0.34436 0.34983 0.35061 Eigenvalues --- 0.35280 0.35340 0.35406 0.35452 0.35477 Eigenvalues --- 0.35517 0.35644 0.35689 0.35817 0.35914 Eigenvalues --- 0.35985 0.36242 0.36963 0.40514 0.42366 Eigenvalues --- 0.42757 0.43951 0.44388 0.46042 0.46430 Eigenvalues --- 0.46972 0.48040 0.48360 0.49325 0.49924 Eigenvalues --- 0.50739 0.51547 0.52192 0.52817 0.53564 Eigenvalues --- 0.54847 0.56415 0.56989 0.59009 0.61042 Eigenvalues --- 0.65055 0.67887 1.36145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.03950404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.48744557D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 -0.00000 -0.00000 2.18735 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15127 A28 1.94635 -0.00000 0.00000 -0.00000 -0.00000 1.94634 A29 2.08083 -0.00000 0.00000 -0.00001 -0.00001 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10300 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11432 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 -0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 -0.00000 0.00933 D2 3.12548 0.00000 0.00000 -0.00001 -0.00001 3.12547 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95563 -0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00512 D17 3.13428 0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 0.00000 -0.00001 -0.00001 0.00972 D20 -0.87137 0.00000 0.00000 0.00001 0.00001 -0.87136 D21 -3.02772 0.00000 0.00000 0.00001 0.00001 -3.02772 D22 1.18530 0.00000 0.00000 0.00001 0.00001 1.18530 D23 2.25165 0.00000 0.00000 0.00001 0.00001 2.25166 D24 0.09529 0.00000 0.00000 0.00001 0.00001 0.09530 D25 -1.97488 -0.00000 0.00000 0.00001 0.00001 -1.97486 D26 -0.00793 -0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 -0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00001 0.00001 -3.14051 D30 1.14929 0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00000 -0.00000 -1.35165 D32 -2.66014 0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01954 D34 0.76272 0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 0.00001 0.00001 -0.03862 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 0.00001 0.00001 2.45078 D42 -0.07442 -0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 0.00000 -0.00001 -0.00001 0.10017 D44 2.67303 0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 0.00000 -0.00001 -0.00001 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 0.00000 -0.00001 -0.00001 -2.85493 D48 0.30108 -0.00000 0.00000 -0.00001 -0.00001 0.30107 D49 -0.25974 -0.00000 0.00000 -0.00001 -0.00001 -0.25975 D50 2.89626 0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00001 -0.00001 2.31862 D52 -0.80855 -0.00000 0.00000 -0.00001 -0.00001 -0.80856 D53 0.03502 -0.00000 0.00000 0.00001 0.00001 0.03503 D54 3.04466 0.00000 0.00000 0.00001 0.00001 3.04467 D55 -2.51650 -0.00000 0.00000 0.00001 0.00001 -2.51649 D56 0.49314 0.00000 0.00000 0.00001 0.00001 0.49314 D57 1.19642 0.00000 0.00000 0.00002 0.00002 1.19644 D58 -2.07713 0.00000 0.00000 0.00001 0.00001 -2.07711 D59 -0.21352 0.00000 0.00000 0.00001 0.00001 -0.21351 D60 -2.56588 0.00000 0.00000 0.00001 0.00001 -2.56587 D61 2.31372 0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47830 D71 -0.25824 -0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 -0.00000 -0.00000 2.76419 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24085 D75 -0.09333 0.00000 0.00000 0.00005 0.00005 -0.09328 D76 3.02134 0.00000 0.00000 0.00005 0.00005 3.02139 D77 1.24514 0.00000 0.00000 0.00005 0.00005 1.24519 D78 -1.92338 0.00000 0.00000 0.00004 0.00004 -1.92333 D79 -2.68966 0.00000 0.00000 0.00005 0.00005 -2.68961 D80 0.42501 0.00000 0.00000 0.00004 0.00004 0.42505 D81 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D82 -3.13558 -0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D84 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13929 -0.00000 0.00000 0.00002 0.00002 -3.13927 D86 0.00230 0.00000 0.00000 0.00003 0.00003 0.00232 D87 0.00176 0.00000 0.00000 0.00003 0.00003 0.00179 D88 -3.13984 0.00000 0.00000 0.00003 0.00003 -3.13981 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14138 D90 0.00052 0.00000 0.00000 0.00001 0.00001 0.00053 D91 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14106 D93 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000256 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.633642D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728931 5.277893 7.316811 2 9 0 -1.125673 7.880393 3.771497 3 9 0 3.832397 9.717957 3.954471 4 8 0 3.138738 5.678166 4.877450 5 1 0 3.377138 5.429818 3.958282 6 7 0 5.322701 7.403085 0.970446 7 7 0 4.498273 5.999972 2.520817 8 7 0 4.998390 7.112409 3.111029 9 7 0 2.016016 7.547889 8.471430 10 7 0 -0.444694 9.372509 15.439426 11 6 0 4.713078 6.224596 1.238886 12 6 0 5.480118 7.934832 2.169627 13 6 0 4.933357 7.261362 4.555557 14 6 0 3.529292 6.988465 5.058563 15 6 0 2.380179 8.045002 4.919193 16 6 0 1.043559 7.521123 4.564409 17 6 0 0.089447 8.349217 4.105363 18 6 0 0.282181 9.779945 4.196294 19 6 0 1.557771 10.217376 4.183447 20 6 0 2.589080 9.396524 4.382506 21 6 0 3.037593 7.616437 6.290607 22 6 0 2.288343 6.928952 7.362214 23 6 0 1.086689 5.483317 8.893724 24 6 0 1.331645 6.744110 9.356565 25 6 0 0.942211 7.293457 10.668419 26 6 0 0.248499 6.521575 11.607207 27 6 0 -0.110341 7.050891 12.833831 28 6 0 0.222703 8.373335 13.143637 29 6 0 0.915511 9.154637 12.214973 30 6 0 1.269237 8.614613 10.990434 31 6 0 -0.146663 8.926266 14.413830 32 1 0 4.419972 5.514123 0.479297 33 1 0 5.925494 8.891600 2.398513 34 1 0 0.837035 6.467222 4.690668 35 1 0 -0.579532 10.399934 4.437441 36 1 0 3.644218 8.421660 6.691010 37 1 0 0.576067 4.668804 9.384864 38 1 0 -0.017253 5.494918 11.384309 39 1 0 -0.647535 6.444867 13.553975 40 1 0 1.173460 10.179529 12.455383 41 1 0 1.805805 9.213433 10.265616 42 1 0 5.276812 8.258726 4.810303 43 1 0 5.594755 6.525059 5.018677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243188 0.000000 3 F 5.953492 5.290801 0.000000 4 O 2.845743 4.925255 4.201544 0.000000 5 H 3.744247 5.129865 4.312240 0.981520 0.000000 6 N 7.596576 7.046647 4.060055 4.796845 4.075066 7 N 5.584998 6.060441 4.040070 2.739637 1.910059 8 N 5.634129 6.207267 2.976544 2.938639 2.485439 9 N 2.562897 5.663051 5.330231 4.203934 5.167919 10 N 9.352401 11.782645 12.260385 11.749234 12.726661 11 C 6.836852 6.576229 4.511493 4.002034 3.132335 12 C 6.901030 6.797457 3.013335 4.231655 3.727855 13 C 4.671940 6.140831 2.758310 2.414702 2.476512 14 C 3.356641 4.911291 2.959902 1.379209 1.913936 15 C 3.718815 3.692601 2.416280 2.485773 2.959132 16 C 3.616287 2.337382 3.602183 2.807892 3.191635 17 C 4.736490 1.344537 3.988219 4.126597 4.399253 18 C 5.665614 2.402249 3.558983 5.044649 5.344064 19 C 5.851987 3.582186 2.340037 4.856493 5.126549 20 C 5.129632 4.058494 1.353651 3.791211 4.066419 21 C 2.869577 4.873230 3.241240 2.400862 3.215017 22 C 1.743846 5.045196 4.666409 2.908899 3.875517 23 C 1.715030 6.072704 7.061679 4.514347 5.441287 24 C 2.543271 6.206653 6.654333 4.946139 5.920546 25 C 3.989324 7.224138 7.701200 6.400720 7.377531 26 C 4.705945 8.070507 9.034686 7.372546 8.335848 27 C 6.079799 9.156684 10.074793 8.703153 9.672939 28 C 6.767746 9.481462 9.963868 9.170444 10.148178 29 C 6.299428 8.779660 8.778465 8.418304 9.386524 30 C 4.984027 7.641187 7.569144 7.034652 8.002333 31 C 8.197327 10.738323 11.218640 10.596535 11.574144 32 H 7.351809 6.869643 5.485827 4.583909 3.632898 33 H 7.406731 7.254418 2.735859 4.923139 4.572847 34 H 3.017716 2.587306 4.481234 2.440355 2.839845 35 H 6.313088 2.662675 4.490376 6.026130 6.370784 36 H 3.734062 5.618576 3.033883 3.327352 4.060820 37 H 2.444776 6.687309 8.098567 5.282317 6.154099 38 H 4.431794 8.054439 9.373172 7.234160 8.165293 39 H 6.775813 9.898800 11.087533 9.497672 10.454934 40 H 7.123167 9.272643 8.918997 9.030485 9.980816 41 H 4.918317 7.248734 6.647720 6.580818 7.521124 42 H 5.268340 6.497235 2.224441 3.351889 3.512467 43 H 4.667059 6.968253 3.799084 2.601768 2.691063 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184438 1.354984 0.000000 9 N 8.198774 6.630795 6.149642 0.000000 10 N 15.700092 14.237184 13.664721 7.611656 0.000000 11 C 1.353712 1.319069 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339656 7.201558 14.603352 13 C 3.608974 2.433222 1.453643 4.891528 12.322297 14 C 4.483406 2.890709 2.442642 3.775000 11.368314 15 C 4.966196 3.797457 3.315753 3.605291 10.973490 16 C 5.589415 4.292460 4.233207 4.026314 11.131421 17 C 6.173315 5.240942 5.159080 4.839043 11.392692 18 C 6.439131 5.905155 5.525955 5.124944 11.273969 19 C 5.693708 5.403460 4.756969 5.071780 11.463889 20 C 4.805064 4.318272 3.555083 4.523843 11.465594 21 C 5.794080 4.354063 3.769415 2.409213 9.945401 22 C 7.091321 5.402400 5.044858 1.299078 8.870277 23 C 9.187363 7.247053 7.169024 2.303136 7.766413 24 C 9.310734 7.570252 7.251716 1.377638 6.860398 25 C 10.641964 8.983434 8.579016 2.458567 5.385952 26 C 11.818006 10.044656 9.751696 3.743064 4.826412 27 C 13.053041 11.344690 10.983432 4.878416 3.505828 28 C 13.233970 11.694343 11.182591 5.072164 2.591219 29 C 12.203715 10.805774 10.184419 4.219818 3.506383 30 C 10.876514 9.433845 8.845803 2.835659 4.827577 31 C 14.593102 13.098946 12.550497 6.472189 1.157498 32 H 2.150424 2.099996 3.132906 8.590076 16.197456 33 H 2.149049 3.226985 2.129019 7.346421 14.521570 34 H 5.902296 4.281500 4.497599 4.105119 11.208003 35 H 7.472451 6.986932 6.609116 5.580690 11.050677 36 H 6.048112 4.897397 4.045267 2.566011 9.703510 37 H 10.040381 8.016910 8.055380 3.346183 7.734631 38 H 11.857688 9.960248 9.809185 4.102894 5.626935 39 H 13.960914 12.182276 11.890215 5.843237 3.488145 40 H 12.523124 11.279126 10.552453 4.848434 3.489157 41 H 10.101788 8.806681 8.111413 2.457098 5.644321 42 H 3.934302 3.309054 2.068598 4.953981 12.122475 43 H 4.151279 2.778002 2.083207 5.076915 12.376387 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538733 0.000000 14 C 4.071213 3.612102 1.516208 0.000000 15 C 4.722388 4.145102 2.695374 1.567212 0.000000 16 C 5.119126 5.058575 3.898472 2.589745 1.478808 17 C 5.840262 5.742657 4.984934 3.820048 2.449963 18 C 6.404656 5.876255 5.301488 4.368020 2.816773 19 C 5.879514 4.964905 4.502340 3.883116 2.436573 20 C 4.945184 3.923197 3.175610 2.672041 1.469111 21 C 5.501305 4.801019 2.594302 1.467668 1.580075 22 C 6.623489 6.177555 3.870908 2.617309 2.687444 23 C 8.502748 8.397953 6.064487 4.789597 4.902268 24 C 8.809125 8.383300 6.024082 4.833444 4.741520 25 C 10.211659 9.655745 7.300505 6.185183 5.973790 26 C 11.292596 10.882786 8.498291 7.339368 7.182925 27 C 12.585343 12.073103 9.696031 8.585197 8.356580 28 C 12.903629 12.176271 9.858087 8.844197 8.509053 29 C 11.978361 11.101015 8.854052 7.920755 7.523626 30 C 10.614373 9.797972 7.527597 6.552809 6.198275 31 C 14.300184 13.511629 11.214458 10.236637 9.864567 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880077 4.054574 4.431683 34 H 5.195900 5.483406 4.174778 2.766820 2.218763 35 H 7.461630 6.923804 6.344804 5.376463 3.812831 36 H 5.974547 4.904124 2.751060 2.175348 2.208846 37 H 9.267810 9.315379 7.002110 5.728808 5.881814 38 H 11.217756 11.003846 8.617467 7.404305 7.351757 39 H 13.433023 13.014281 10.620008 9.482268 9.289076 40 H 12.408875 11.374653 9.222786 8.393199 7.925057 41 H 9.943201 8.982229 6.796834 5.918978 5.502670 42 H 4.148554 2.668222 1.085169 2.174631 2.906547 43 H 3.892872 3.180831 1.092735 2.117185 3.557193 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446513 0.000000 19 C 2.771159 2.377412 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639131 3.742168 4.081570 3.659902 2.647777 22 C 3.118953 4.178442 4.709130 4.631634 3.880466 23 C 4.785131 5.668887 6.416704 6.694769 6.158040 24 C 4.863281 5.629791 6.078328 6.235051 5.775613 25 C 6.109095 6.701906 6.964673 7.140244 6.829917 26 C 7.157668 7.722903 8.095661 8.395555 8.120341 27 C 8.362771 8.826762 9.066910 9.361537 9.176805 28 C 8.660440 9.039289 9.057430 9.244885 9.132583 29 C 7.824059 8.191268 8.067920 8.126951 8.012920 30 C 6.522304 6.990462 6.963665 6.999085 6.783663 31 C 10.020088 10.327306 10.262101 10.451450 10.408309 32 H 5.667129 6.319775 7.009609 6.635775 5.801745 33 H 5.513855 6.104667 5.989003 4.901089 3.914440 34 H 1.081343 2.107931 3.395056 3.852322 3.427162 35 H 3.307280 2.182488 1.088617 2.160071 3.324147 36 H 3.478049 4.396273 4.401346 3.723672 2.718983 37 H 5.620592 6.454097 7.289128 7.668450 7.171272 38 H 7.193182 7.819301 8.373689 8.754126 8.428567 39 H 9.210343 9.666745 9.977641 10.339342 10.163847 40 H 8.327753 8.616726 8.316646 8.280946 8.233372 41 H 5.995723 6.453021 6.283235 6.169458 5.937847 42 H 4.304062 5.235827 5.257134 4.249767 2.949830 43 H 4.681013 5.871125 6.284429 5.534262 4.205248 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864173 3.588304 2.539098 1.474585 0.000000 26 C 6.102786 4.727248 3.023827 2.507611 1.399414 27 C 7.283070 5.975545 4.406201 3.776879 2.419858 28 C 7.447182 6.306977 5.211568 4.269197 2.794733 29 C 6.478225 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484392 1.398604 31 C 8.822805 7.722940 6.621679 5.702906 4.228454 32 H 6.332616 7.343033 9.050652 9.479268 10.912335 33 H 5.011428 6.459039 8.787388 8.609858 9.786650 34 H 2.953465 3.075167 4.323896 4.700202 6.035498 35 H 4.926021 5.369053 6.841628 6.419925 7.126780 36 H 1.084759 2.125344 4.475126 3.907345 4.938974 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931731 6.144069 5.894688 4.629233 3.402371 41 H 4.457398 3.725781 4.038933 2.673717 2.143445 42 H 2.760061 4.148674 6.475674 6.207004 7.351057 43 H 3.057449 4.072795 6.035220 6.085997 7.359089 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926715 13.248392 13.644694 12.777351 11.402815 33 H 11.074535 12.194891 12.175718 11.024156 9.776429 34 H 6.941746 8.218837 8.686965 7.990215 6.669718 35 H 8.193463 9.051828 8.974883 8.017227 7.038966 36 H 6.269786 7.328708 7.303800 6.204616 4.915569 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397453 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867244 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631310 9.739470 9.746877 8.640182 7.374370 43 H 8.484762 9.690266 9.914134 8.977566 7.664088 31 32 33 34 35 31 C 0.000000 32 H 15.055501 0.000000 33 H 13.462546 4.166214 0.000000 34 H 10.077423 5.610836 6.084735 0.000000 35 H 10.093930 8.033250 6.981953 4.187722 0.000000 36 H 8.617851 6.902242 4.883707 3.962509 5.179982 37 H 6.628637 9.736493 9.759993 5.033675 7.658867 38 H 4.579181 11.773216 11.295938 6.817625 8.522577 39 H 2.673493 14.053225 13.177084 8.986805 9.937725 40 H 2.673744 13.256413 11.197376 8.613083 8.210296 41 H 4.593721 10.783822 8.886323 6.289693 6.408217 42 H 11.049318 5.198523 2.576441 4.789094 6.246644 43 H 11.269365 4.796673 3.546147 4.769365 7.312614 36 37 38 39 40 36 H 0.000000 37 H 5.545658 0.000000 38 H 6.633192 2.243273 0.000000 39 H 8.332295 4.693942 2.450941 0.000000 40 H 6.513274 6.336644 4.950816 4.297746 0.000000 41 H 4.096886 4.789743 4.289799 4.949459 2.475536 42 H 2.495790 7.477376 8.881628 10.716332 8.886745 43 H 3.193492 6.906266 8.548515 10.574684 9.391891 41 42 43 41 H 0.000000 42 H 6.536038 0.000000 43 H 7.008130 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200934 0.0637575 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3210827114 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000020 -0.000004 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1974. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1974. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2716 1263. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000974 0.000000201 -0.000000550 2 9 0.000000688 0.000001999 -0.000000484 3 9 0.000001407 -0.000000165 0.000000629 4 8 -0.000000557 -0.000000055 0.000000027 5 1 -0.000000419 0.000000083 -0.000000364 6 7 0.000000797 -0.000000338 0.000000709 7 7 0.000000028 -0.000000256 0.000000119 8 7 0.000000451 -0.000000579 0.000000449 9 7 -0.000000194 -0.000000205 0.000000071 10 7 -0.000000696 -0.000000275 0.000000442 11 6 0.000000436 0.000000197 -0.000000073 12 6 0.000000814 -0.000000282 0.000000373 13 6 0.000000344 -0.000000762 0.000000335 14 6 0.000000395 0.000000023 0.000000117 15 6 0.000000164 0.000000011 0.000000256 16 6 0.000000475 0.000000752 -0.000000185 17 6 0.000000621 0.000001473 -0.000000193 18 6 0.000001239 0.000001288 0.000000054 19 6 0.000001477 0.000000682 0.000000413 20 6 0.000001292 0.000000386 0.000000510 21 6 0.000000018 -0.000000184 -0.000000035 22 6 -0.000000451 -0.000000193 -0.000000143 23 6 -0.000001391 0.000000013 -0.000000498 24 6 -0.000000636 -0.000000130 -0.000000361 25 6 -0.000000766 -0.000000268 -0.000000280 26 6 -0.000001281 -0.000000119 -0.000000349 27 6 -0.000001174 -0.000000328 -0.000000599 28 6 -0.000000592 -0.000000211 -0.000000138 29 6 -0.000000160 -0.000000562 -0.000000003 30 6 -0.000000180 -0.000000123 0.000000128 31 6 -0.000000564 -0.000000704 -0.000000649 32 1 0.000000173 0.000000215 0.000000027 33 1 0.000001287 -0.000000737 0.000000814 34 1 -0.000000107 0.000001001 -0.000000374 35 1 0.000001535 0.000001552 0.000000028 36 1 0.000000413 -0.000000612 0.000000360 37 1 -0.000001574 0.000000232 -0.000000790 38 1 -0.000001563 0.000000110 -0.000000730 39 1 -0.000001528 -0.000000076 -0.000000650 40 1 0.000000233 -0.000000599 0.000000335 41 1 0.000000134 -0.000000509 0.000000281 42 1 0.000000618 -0.000000914 0.000000614 43 1 -0.000000228 -0.000001031 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001999 RMS 0.000000666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000574 RMS 0.000000077 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 27 43 DE= 3.37D-11 DEPred=-1.63D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00065 0.00188 0.00255 0.00336 0.00945 Eigenvalues --- 0.01218 0.01500 0.01522 0.01589 0.01817 Eigenvalues --- 0.01858 0.01921 0.01947 0.02036 0.02106 Eigenvalues --- 0.02121 0.02170 0.02172 0.02183 0.02213 Eigenvalues --- 0.02218 0.02234 0.02244 0.02258 0.02401 Eigenvalues --- 0.02446 0.02527 0.02557 0.02604 0.02637 Eigenvalues --- 0.02865 0.03661 0.04054 0.05364 0.05616 Eigenvalues --- 0.05719 0.05867 0.06380 0.06554 0.07524 Eigenvalues --- 0.07908 0.08544 0.09192 0.10104 0.12624 Eigenvalues --- 0.13040 0.14485 0.15855 0.15894 0.15941 Eigenvalues --- 0.15996 0.16003 0.16012 0.16019 0.16109 Eigenvalues --- 0.16673 0.17757 0.19981 0.20234 0.21254 Eigenvalues --- 0.22027 0.22384 0.22843 0.22907 0.23950 Eigenvalues --- 0.24152 0.24276 0.24389 0.24511 0.24993 Eigenvalues --- 0.25130 0.25779 0.25915 0.26824 0.27677 Eigenvalues --- 0.29299 0.30013 0.30784 0.32021 0.32442 Eigenvalues --- 0.33283 0.34099 0.34433 0.34979 0.35063 Eigenvalues --- 0.35280 0.35339 0.35402 0.35452 0.35477 Eigenvalues --- 0.35495 0.35645 0.35682 0.35817 0.35919 Eigenvalues --- 0.35984 0.36258 0.36938 0.40539 0.42367 Eigenvalues --- 0.42758 0.43927 0.44389 0.46041 0.46406 Eigenvalues --- 0.46970 0.48017 0.48331 0.49247 0.49885 Eigenvalues --- 0.50679 0.51543 0.52175 0.52850 0.53524 Eigenvalues --- 0.54779 0.56422 0.56968 0.59018 0.61056 Eigenvalues --- 0.65069 0.67844 1.37274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-9.61168915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.48292606D-04 Quartic linear search produced a step of -0.80857. Iteration 1 RMS(Cart)= 0.00005456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 -0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18735 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 0.00000 -0.00000 0.00000 2.96160 R22 2.77349 -0.00000 -0.00000 0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 -0.00000 2.79454 R24 2.77622 0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 0.00000 2.51910 R32 2.79165 0.00000 -0.00000 0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 -0.00000 0.00000 -0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 -0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 -0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 -0.00000 2.03223 A27 2.15127 -0.00000 -0.00000 0.00000 -0.00000 2.15126 A28 1.94634 0.00000 0.00000 -0.00000 0.00000 1.94634 A29 2.08083 0.00000 0.00000 -0.00000 0.00000 2.08083 A30 2.10300 -0.00000 -0.00000 0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 -0.00000 0.00000 2.08275 A33 2.09987 0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10770 0.00000 -0.00000 0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 -0.00000 0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 -0.00000 2.05395 A42 2.11432 0.00000 -0.00000 0.00000 -0.00000 2.11432 A43 2.10717 -0.00000 0.00000 -0.00000 0.00000 2.10717 A44 2.18920 0.00000 0.00000 -0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 -0.00000 0.00000 2.14695 A47 1.93019 0.00000 -0.00000 0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 0.00000 3.14186 D1 0.00933 0.00000 0.00000 -0.00000 0.00000 0.00934 D2 3.12547 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 0.00000 -0.00000 -0.00799 D4 3.13973 0.00000 0.00000 0.00000 0.00001 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00512 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00972 0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87136 -0.00000 -0.00001 0.00000 -0.00000 -0.87136 D21 -3.02772 -0.00000 -0.00001 0.00000 -0.00000 -3.02772 D22 1.18530 -0.00000 -0.00001 0.00000 -0.00000 1.18530 D23 2.25166 -0.00000 -0.00001 0.00000 -0.00001 2.25165 D24 0.09530 -0.00000 -0.00001 0.00000 -0.00001 0.09530 D25 -1.97486 -0.00000 -0.00001 0.00000 -0.00001 -1.97487 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 0.00000 1.14929 D31 -1.35165 0.00000 0.00000 -0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 0.00000 -2.66014 D33 -3.01954 -0.00000 0.00000 -0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 -0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 0.00000 -0.92431 D37 2.85794 -0.00000 0.00000 -0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 -0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00001 0.00000 -0.00001 -0.03862 D40 -2.56382 -0.00000 -0.00000 0.00000 -0.00000 -2.56382 D41 2.45078 0.00000 -0.00001 0.00000 -0.00001 2.45077 D42 -0.07442 0.00000 -0.00000 0.00000 -0.00000 -0.07442 D43 0.10017 -0.00000 0.00001 -0.00000 0.00001 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00001 -0.00000 0.00001 -2.36108 D46 0.21177 -0.00000 0.00000 -0.00000 0.00000 0.21177 D47 -2.85493 0.00000 0.00001 -0.00000 0.00001 -2.85492 D48 0.30107 0.00000 0.00001 -0.00000 0.00001 0.30108 D49 -0.25975 0.00000 0.00001 -0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 0.00000 2.89626 D51 2.31862 0.00000 0.00001 -0.00000 0.00001 2.31863 D52 -0.80856 0.00000 0.00001 -0.00000 0.00001 -0.80856 D53 0.03503 0.00000 -0.00001 0.00000 -0.00001 0.03503 D54 3.04467 -0.00000 -0.00001 0.00000 -0.00001 3.04466 D55 -2.51649 0.00000 -0.00001 0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 0.00000 -0.00000 0.49314 D57 1.19644 -0.00000 -0.00001 0.00000 -0.00001 1.19643 D58 -2.07711 -0.00000 -0.00001 0.00000 -0.00001 -2.07712 D59 -0.21351 -0.00000 -0.00000 0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 -0.00001 0.00000 -0.00000 -2.56587 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 0.00000 -0.00000 3.13344 D64 -0.20372 -0.00000 -0.00000 0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 0.00000 -0.00000 0.00000 -0.00000 -2.84762 D68 0.47167 -0.00000 -0.00000 0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 -0.00000 0.48558 D70 -2.47830 -0.00000 -0.00000 0.00000 -0.00000 -2.47830 D71 -0.25824 0.00000 0.00000 -0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 0.00000 2.69313 D73 2.76419 -0.00000 0.00000 -0.00000 0.00000 2.76420 D74 -0.24085 0.00000 0.00000 -0.00000 0.00000 -0.24084 D75 -0.09328 -0.00000 -0.00004 0.00001 -0.00004 -0.09331 D76 3.02139 -0.00000 -0.00004 0.00001 -0.00003 3.02135 D77 1.24519 -0.00000 -0.00004 0.00000 -0.00003 1.24516 D78 -1.92333 -0.00000 -0.00004 0.00001 -0.00003 -1.92336 D79 -2.68961 -0.00000 -0.00004 0.00000 -0.00003 -2.68964 D80 0.42505 -0.00000 -0.00003 0.00000 -0.00003 0.42502 D81 0.00549 0.00000 0.00000 -0.00000 0.00000 0.00549 D82 -3.13558 0.00000 0.00001 -0.00000 0.00001 -3.13558 D83 3.14029 -0.00000 -0.00000 -0.00000 -0.00001 3.14028 D84 -0.00079 0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13927 -0.00000 -0.00002 -0.00003 -0.00005 -3.13932 D86 0.00232 -0.00000 -0.00002 -0.00003 -0.00005 0.00227 D87 0.00179 -0.00000 -0.00002 -0.00003 -0.00006 0.00173 D88 -3.13981 -0.00000 -0.00002 -0.00003 -0.00006 -3.13986 D89 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00053 -0.00000 -0.00000 -0.00000 -0.00001 0.00052 D91 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 0.00000 -0.00000 -0.00000 -0.00001 -3.14107 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 -0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000291 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.240558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728887 5.277915 7.316798 2 9 0 -1.125671 7.880331 3.771421 3 9 0 3.832371 9.717967 3.954471 4 8 0 3.138748 5.678173 4.877464 5 1 0 3.377159 5.429821 3.958299 6 7 0 5.322721 7.403092 0.970466 7 7 0 4.498304 5.999976 2.520841 8 7 0 4.998400 7.112424 3.111049 9 7 0 2.016000 7.547900 8.471431 10 7 0 -0.444611 9.372483 15.439472 11 6 0 4.713115 6.224596 1.238910 12 6 0 5.480121 7.934850 2.169645 13 6 0 4.933352 7.261388 4.555575 14 6 0 3.529285 6.988478 5.058569 15 6 0 2.380158 8.044999 4.919178 16 6 0 1.043552 7.521099 4.564377 17 6 0 0.089437 8.349175 4.105304 18 6 0 0.282149 9.779907 4.196224 19 6 0 1.557733 10.217355 4.183397 20 6 0 2.589050 9.396520 4.382484 21 6 0 3.037563 7.616454 6.290602 22 6 0 2.288315 6.928968 7.362210 23 6 0 1.086653 5.483335 8.893715 24 6 0 1.331626 6.744122 9.356564 25 6 0 0.942208 7.293463 10.668426 26 6 0 0.248440 6.521601 11.607188 27 6 0 -0.110379 7.050909 12.833821 28 6 0 0.222743 8.373325 13.143663 29 6 0 0.915605 9.154608 12.215024 30 6 0 1.269309 8.614592 10.990475 31 6 0 -0.146600 8.926247 14.413867 32 1 0 4.420026 5.514113 0.479323 33 1 0 5.925482 8.891626 2.398528 34 1 0 0.837039 6.467196 4.690643 35 1 0 -0.579578 10.399886 4.437347 36 1 0 3.644174 8.421688 6.691005 37 1 0 0.576029 4.668823 9.384854 38 1 0 -0.017377 5.494966 11.384261 39 1 0 -0.647617 6.444900 13.553946 40 1 0 1.173613 10.179478 12.455460 41 1 0 1.805920 9.213397 10.265676 42 1 0 5.276794 8.258757 4.810318 43 1 0 5.594753 6.525095 5.018707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243164 0.000000 3 F 5.953483 5.290802 0.000000 4 O 2.845746 4.925251 4.201544 0.000000 5 H 3.744248 5.129854 4.312243 0.981520 0.000000 6 N 7.596575 7.046621 4.060059 4.796844 4.075066 7 N 5.585003 6.060427 4.040077 2.739639 1.910060 8 N 5.634134 6.207255 2.976548 2.938640 2.485440 9 N 2.562897 5.663100 5.330228 4.203932 5.167918 10 N 9.352401 11.782774 12.260391 11.749230 12.726659 11 C 6.836852 6.576206 4.511499 4.002035 3.132335 12 C 6.901032 6.797437 3.013336 4.231654 3.727855 13 C 4.671950 6.140826 2.758309 2.414702 2.476513 14 C 3.356644 4.911290 2.959899 1.379209 1.913936 15 C 3.718802 3.692601 2.416279 2.485773 2.959131 16 C 3.616266 2.337382 3.602184 2.807890 3.191629 17 C 4.736468 1.344537 3.988220 4.126594 4.399245 18 C 5.665595 2.402249 3.558983 5.044648 5.344057 19 C 5.851971 3.582186 2.340037 4.856492 5.126545 20 C 5.129619 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873235 3.241233 2.400861 3.215016 22 C 1.743846 5.045211 4.666402 2.908898 3.875517 23 C 1.715030 6.072715 7.061672 4.514348 5.441288 24 C 2.543270 6.206698 6.654329 4.946138 5.920545 25 C 3.989323 7.224210 7.701198 6.400718 7.377530 26 C 4.705945 8.070537 9.034678 7.372546 8.335848 27 C 6.079799 9.156738 10.074788 8.703152 9.672939 28 C 6.767746 9.481570 9.963871 9.170441 10.148176 29 C 6.299427 8.779807 8.778475 8.418299 9.386521 30 C 4.984027 7.641322 7.569153 7.034647 8.002331 31 C 8.197326 10.738443 11.218645 10.596532 11.574142 32 H 7.351808 6.869618 5.485835 4.583910 3.632898 33 H 7.406733 7.254399 2.735857 4.923138 4.572847 34 H 3.017694 2.587305 4.481236 2.440354 2.839840 35 H 6.313069 2.662674 4.490376 6.026129 6.370778 36 H 3.734066 5.618581 3.033872 3.327351 4.060819 37 H 2.444776 6.687316 8.098561 5.282318 6.154100 38 H 4.431794 8.054416 9.373157 7.234162 8.165294 39 H 6.775813 9.898828 11.087524 9.497673 10.454934 40 H 7.123167 9.272827 8.919014 9.030478 9.980812 41 H 4.918316 7.248905 6.647737 6.580811 7.521120 42 H 5.268350 6.497235 2.224438 3.351889 3.512468 43 H 4.667077 6.968248 3.799082 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630794 6.149638 0.000000 10 N 15.700088 14.237178 13.664708 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339657 7.201554 14.603340 13 C 3.608974 2.433222 1.453643 4.891519 12.322273 14 C 4.483404 2.890709 2.442641 3.774998 11.368310 15 C 4.966191 3.797458 3.315753 3.605304 10.973518 16 C 5.589402 4.292455 4.233202 4.026344 11.131484 17 C 6.173293 5.240932 5.159071 4.839086 11.392792 18 C 6.439110 5.905146 5.525947 5.124987 11.274076 19 C 5.693693 5.403456 4.756965 5.071808 11.463961 20 C 4.805058 4.318273 3.555082 4.523856 11.465629 21 C 5.794077 4.354064 3.769415 2.409212 9.945400 22 C 7.091319 5.402401 5.044857 1.299078 8.870277 23 C 9.187362 7.247056 7.169026 2.303136 7.766413 24 C 9.310732 7.570252 7.251713 1.377638 6.860398 25 C 10.641961 8.983433 8.579010 2.458567 5.385952 26 C 11.818004 10.044658 9.751696 3.743064 4.826412 27 C 13.053039 11.344690 10.983429 4.878416 3.505828 28 C 13.233966 11.694339 11.182581 5.072164 2.591219 29 C 12.203711 10.805768 10.184404 4.219818 3.506383 30 C 10.876510 9.433840 8.845789 2.835659 4.827576 31 C 14.593098 13.098941 12.550485 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590077 16.197461 33 H 2.149049 3.226985 2.129020 7.346414 14.521554 34 H 5.902285 4.281495 4.497596 4.105147 11.208061 35 H 7.472428 6.986923 6.609108 5.580743 11.050815 36 H 6.048110 4.897397 4.045267 2.566003 9.703496 37 H 10.040381 8.016913 8.055382 3.346183 7.734631 38 H 11.857686 9.960252 9.809191 4.102894 5.626935 39 H 13.960911 12.182277 11.890215 5.843237 3.488146 40 H 12.523119 11.279117 10.552433 4.848434 3.489157 41 H 10.101783 8.806673 8.111393 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953973 12.122449 43 H 4.151281 2.778000 2.083207 5.076900 12.376344 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612100 1.516208 0.000000 15 C 4.722386 4.145098 2.695376 1.567213 0.000000 16 C 5.119116 5.058565 3.898471 2.589745 1.478807 17 C 5.840244 5.742641 4.984931 3.820048 2.449963 18 C 6.404639 5.876238 5.301487 4.368021 2.816773 19 C 5.879504 4.964893 4.502340 3.883116 2.436573 20 C 4.945181 3.923192 3.175611 2.672040 1.469111 21 C 5.501304 4.801016 2.594303 1.467668 1.580074 22 C 6.623488 6.177552 3.870907 2.617309 2.687446 23 C 8.502749 8.397953 6.064489 4.789598 4.902267 24 C 8.809125 8.383296 6.024076 4.833443 4.741528 25 C 10.211659 9.655740 7.300494 6.185182 5.973805 26 C 11.292596 10.882784 8.498290 7.339368 7.182927 27 C 12.585343 12.073098 9.696025 8.585197 8.356588 28 C 12.903628 12.176262 9.858068 8.844194 8.509077 29 C 11.978361 11.101002 8.854023 7.920750 7.523663 30 C 10.614372 9.797960 7.527570 6.552804 6.198311 31 C 14.300183 13.511618 11.214437 10.236634 9.864594 32 H 1.080583 3.137030 4.464561 4.892511 5.502614 33 H 3.150809 1.079886 2.880078 4.054572 4.431679 34 H 5.195891 5.483398 4.174778 2.766820 2.218763 35 H 7.461612 6.923788 6.344805 5.376465 3.812833 36 H 5.974546 4.904122 2.751062 2.175348 2.208846 37 H 9.267811 9.315379 7.002114 5.728810 5.881812 38 H 11.217757 11.003848 8.617477 7.404307 7.351744 39 H 13.433023 13.014278 10.620007 9.482269 9.289077 40 H 12.408875 11.374637 9.222748 8.393192 7.925106 41 H 9.943200 8.982213 6.796795 5.918970 5.502721 42 H 4.148554 2.668222 1.085169 2.174632 2.906551 43 H 3.892872 3.180833 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639133 3.742172 4.081575 3.659904 2.647776 22 C 3.118962 4.178455 4.709142 4.631641 3.880467 23 C 4.785134 5.668894 6.416711 6.694771 6.158037 24 C 4.863305 5.629827 6.078363 6.235073 5.775621 25 C 6.109132 6.701963 6.964731 7.140281 6.829934 26 C 7.157680 7.722925 8.095683 8.395566 8.120342 27 C 8.362795 8.826802 9.066951 9.361561 9.176814 28 C 8.660494 9.039374 9.057519 9.244945 9.132611 29 C 7.824137 8.191387 8.068049 8.127041 8.012966 30 C 6.522379 6.990574 6.963784 6.999168 6.783706 31 C 10.020147 10.327400 10.262201 10.451518 10.408342 32 H 5.667119 6.319756 7.009592 6.635765 5.801743 33 H 5.513845 6.104651 5.988987 4.901076 3.914432 34 H 1.081342 2.107931 3.395056 3.852323 3.427162 35 H 3.307280 2.182487 1.088617 2.160071 3.324147 36 H 3.478051 4.396278 4.401352 3.723675 2.718980 37 H 5.620592 6.454100 7.289131 7.668449 7.171268 38 H 7.193163 7.819279 8.373667 8.754106 8.428550 39 H 9.210353 9.666765 9.977660 10.339351 10.163847 40 H 8.327850 8.616876 8.316811 8.281064 8.233434 41 H 5.995822 6.453167 6.283395 6.169574 5.937910 42 H 4.304063 5.235827 5.257137 4.249770 2.949833 43 H 4.681012 5.871122 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102786 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332615 7.343033 9.050653 9.479269 10.912338 33 H 5.011425 6.459036 8.787387 8.609852 9.786642 34 H 2.953467 3.075175 4.323899 4.700226 6.035533 35 H 4.926029 5.369070 6.841638 6.419969 7.126853 36 H 1.084759 2.125343 4.475127 3.907341 4.938966 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475676 6.206998 7.351045 43 H 3.057451 4.072794 6.035223 6.085987 7.359069 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926715 13.248394 13.644698 12.777356 11.402820 33 H 11.074531 12.194885 12.175705 11.024138 9.776413 34 H 6.941757 8.218861 8.687015 7.990285 6.669786 35 H 8.193493 9.051883 8.974999 8.017390 7.039115 36 H 6.269784 7.328704 7.303788 6.204598 4.915550 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631309 9.739463 9.746856 8.640149 7.374340 43 H 8.484761 9.690255 9.914099 8.977513 7.664038 31 32 33 34 35 31 C 0.000000 32 H 15.055505 0.000000 33 H 13.462531 4.166214 0.000000 34 H 10.077477 5.610827 6.084727 0.000000 35 H 10.094059 8.033230 6.981937 4.187721 0.000000 36 H 8.617838 6.902241 4.883705 3.962511 5.179992 37 H 6.628636 9.736494 9.759993 5.033676 7.658873 38 H 4.579181 11.773214 11.295940 6.817608 8.522554 39 H 2.673493 14.053225 13.177081 8.986815 9.937752 40 H 2.673744 13.256421 11.197353 8.613170 8.210506 41 H 4.593721 10.783828 8.886301 6.289780 6.408414 42 H 11.049294 5.198523 2.576441 4.789096 6.246650 43 H 11.269326 4.796673 3.546151 4.769363 7.312616 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633197 2.243272 0.000000 39 H 8.332294 4.693942 2.450941 0.000000 40 H 6.513251 6.336644 4.950816 4.297747 0.000000 41 H 4.096859 4.789742 4.289799 4.949459 2.475536 42 H 2.495792 7.477379 8.881639 10.716331 8.886702 43 H 3.193495 6.906271 8.548535 10.574684 9.391821 41 42 43 41 H 0.000000 42 H 6.535995 0.000000 43 H 7.008061 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200921 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3201592933 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000057 -0.000039 0.000027 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. B after Tr= 0.000014 -0.000018 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1744. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3307 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1744. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1162 218. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000983 0.000000171 -0.000000500 2 9 0.000000559 0.000001923 -0.000000502 3 9 0.000001239 -0.000000173 0.000000689 4 8 -0.000000470 -0.000000038 -0.000000147 5 1 -0.000000432 0.000000046 -0.000000240 6 7 0.000000830 -0.000000250 0.000000567 7 7 0.000000013 -0.000000234 0.000000069 8 7 0.000000435 -0.000000444 0.000000398 9 7 -0.000000211 -0.000000224 -0.000000081 10 7 -0.000000598 -0.000000497 -0.000000052 11 6 0.000000392 0.000000080 0.000000069 12 6 0.000000880 -0.000000448 0.000000469 13 6 0.000000229 -0.000000725 0.000000422 14 6 0.000000058 -0.000000113 0.000000130 15 6 0.000000381 0.000000298 0.000000045 16 6 0.000000409 0.000000887 -0.000000162 17 6 0.000000809 0.000001339 -0.000000122 18 6 0.000001259 0.000001238 0.000000049 19 6 0.000001658 0.000000805 0.000000395 20 6 0.000001243 0.000000238 0.000000449 21 6 0.000000112 -0.000000263 0.000000170 22 6 -0.000000365 -0.000000145 -0.000000150 23 6 -0.000001257 0.000000045 -0.000000576 24 6 -0.000000728 -0.000000116 -0.000000253 25 6 -0.000000733 -0.000000187 -0.000000243 26 6 -0.000001197 -0.000000093 -0.000000473 27 6 -0.000001163 -0.000000212 -0.000000488 28 6 -0.000000637 -0.000000355 -0.000000186 29 6 -0.000000174 -0.000000467 0.000000052 30 6 -0.000000229 -0.000000340 0.000000046 31 6 -0.000000668 -0.000000417 -0.000000081 32 1 0.000000169 0.000000254 -0.000000003 33 1 0.000001248 -0.000000731 0.000000836 34 1 -0.000000109 0.000000992 -0.000000424 35 1 0.000001513 0.000001610 0.000000082 36 1 0.000000392 -0.000000606 0.000000376 37 1 -0.000001600 0.000000196 -0.000000782 38 1 -0.000001552 0.000000068 -0.000000727 39 1 -0.000001507 -0.000000079 -0.000000643 40 1 0.000000189 -0.000000605 0.000000324 41 1 0.000000128 -0.000000472 0.000000244 42 1 0.000000606 -0.000000893 0.000000608 43 1 -0.000000138 -0.000001060 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 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 0.000000115 RMS 0.000000031 Search for a local minimum. Step number 44 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 27 44 DE= -1.18D-11 DEPred=-4.24D-11 R= 2.79D-01 Trust test= 2.79D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00058 0.00211 0.00247 0.00348 0.00938 Eigenvalues --- 0.01227 0.01502 0.01522 0.01586 0.01817 Eigenvalues --- 0.01859 0.01920 0.01947 0.02032 0.02106 Eigenvalues --- 0.02122 0.02163 0.02170 0.02182 0.02212 Eigenvalues --- 0.02217 0.02234 0.02243 0.02258 0.02403 Eigenvalues --- 0.02452 0.02527 0.02552 0.02604 0.02638 Eigenvalues --- 0.02865 0.03676 0.04045 0.05335 0.05616 Eigenvalues --- 0.05719 0.05869 0.06410 0.06565 0.07530 Eigenvalues --- 0.07866 0.08544 0.09185 0.10128 0.12651 Eigenvalues --- 0.13039 0.14440 0.15853 0.15902 0.15942 Eigenvalues --- 0.15996 0.16003 0.16010 0.16017 0.16106 Eigenvalues --- 0.16671 0.17773 0.19955 0.20224 0.21241 Eigenvalues --- 0.22029 0.22402 0.22839 0.22911 0.23952 Eigenvalues --- 0.24163 0.24280 0.24373 0.24500 0.24993 Eigenvalues --- 0.25137 0.25781 0.25932 0.26825 0.27707 Eigenvalues --- 0.29228 0.29993 0.30828 0.32019 0.32414 Eigenvalues --- 0.33284 0.34105 0.34415 0.34991 0.35064 Eigenvalues --- 0.35278 0.35341 0.35402 0.35452 0.35477 Eigenvalues --- 0.35493 0.35639 0.35688 0.35820 0.35927 Eigenvalues --- 0.35985 0.36268 0.36943 0.40526 0.42350 Eigenvalues --- 0.42759 0.43931 0.44320 0.46039 0.46400 Eigenvalues --- 0.46972 0.48028 0.48321 0.49205 0.49927 Eigenvalues --- 0.50702 0.51540 0.52229 0.52841 0.53588 Eigenvalues --- 0.54793 0.56426 0.57018 0.58991 0.61069 Eigenvalues --- 0.65077 0.67818 1.35311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.74424601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64466 0.35534 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 -0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94634 0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 -0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10717 0.00000 -0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 -0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 -0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 -0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 0.00000 -0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 0.00000 2.09355 A72 2.09935 0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 -0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 -0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 0.00000 -0.00000 -0.00000 2.95563 D8 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 -0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87136 -0.00000 0.00000 -0.00001 -0.00001 -0.87137 D21 -3.02772 -0.00000 0.00000 -0.00001 -0.00001 -3.02773 D22 1.18530 -0.00000 0.00000 -0.00001 -0.00001 1.18529 D23 2.25165 -0.00000 0.00000 -0.00001 -0.00001 2.25164 D24 0.09530 -0.00000 0.00000 -0.00001 -0.00001 0.09529 D25 -1.97487 -0.00000 0.00000 -0.00001 -0.00001 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 0.00000 -3.12561 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 -0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 0.00000 0.00000 -0.92431 D37 2.85795 -0.00000 -0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 0.00000 -0.00001 -0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00001 -0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 0.00001 0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 -0.00000 0.00001 0.00000 -2.85492 D48 0.30108 0.00000 -0.00000 0.00001 0.00000 0.30108 D49 -0.25974 0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 -0.00000 0.00001 0.00000 2.31863 D52 -0.80856 0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03503 0.00000 0.00000 -0.00001 -0.00000 0.03502 D54 3.04466 -0.00000 0.00000 -0.00001 -0.00000 3.04466 D55 -2.51650 0.00000 0.00000 -0.00001 -0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19643 -0.00000 0.00000 -0.00001 -0.00001 1.19642 D58 -2.07712 -0.00000 0.00000 -0.00001 -0.00001 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 -0.00000 0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84762 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47830 -0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 -0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 -0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09331 -0.00000 0.00001 -0.00004 -0.00002 -0.09334 D76 3.02135 -0.00000 0.00001 -0.00003 -0.00002 3.02133 D77 1.24516 -0.00000 0.00001 -0.00003 -0.00002 1.24514 D78 -1.92336 -0.00000 0.00001 -0.00003 -0.00002 -1.92338 D79 -2.68964 0.00000 0.00001 -0.00003 -0.00002 -2.68966 D80 0.42502 -0.00000 0.00001 -0.00003 -0.00002 0.42500 D81 0.00549 0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 -0.00000 0.00001 0.00000 -3.13558 D83 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14029 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13932 0.00000 0.00002 0.00002 0.00003 -3.13928 D86 0.00227 0.00000 0.00002 0.00001 0.00003 0.00230 D87 0.00173 0.00000 0.00002 0.00001 0.00003 0.00177 D88 -3.13986 0.00000 0.00002 0.00001 0.00003 -3.13983 D89 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14106 D93 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D94 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D96 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000027 0.000004 NO Predicted change in Energy=-9.442341D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728837 5.277931 7.316782 2 9 0 -1.125663 7.880328 3.771367 3 9 0 3.832374 9.717970 3.954482 4 8 0 3.138741 5.678176 4.877467 5 1 0 3.377159 5.429821 3.958305 6 7 0 5.322738 7.403089 0.970482 7 7 0 4.498320 5.999971 2.520855 8 7 0 4.998406 7.112423 3.111064 9 7 0 2.015987 7.547903 8.471431 10 7 0 -0.444556 9.372465 15.439501 11 6 0 4.713137 6.224590 1.238925 12 6 0 5.480128 7.934849 2.169661 13 6 0 4.933348 7.261389 4.555589 14 6 0 3.529277 6.988481 5.058573 15 6 0 2.380150 8.045001 4.919170 16 6 0 1.043549 7.521100 4.564354 17 6 0 0.089439 8.349174 4.105265 18 6 0 0.282149 9.779906 4.196183 19 6 0 1.557733 10.217356 4.183373 20 6 0 2.589047 9.396522 4.382477 21 6 0 3.037543 7.616459 6.290600 22 6 0 2.288289 6.928975 7.362204 23 6 0 1.086610 5.483350 8.893703 24 6 0 1.331604 6.744129 9.356561 25 6 0 0.942202 7.293464 10.668429 26 6 0 0.248462 6.521592 11.607204 27 6 0 -0.110342 7.050895 12.833844 28 6 0 0.222767 8.373317 13.143679 29 6 0 0.915602 9.154609 12.215028 30 6 0 1.269291 8.614598 10.990472 31 6 0 -0.146559 8.926233 14.413890 32 1 0 4.420056 5.514103 0.479338 33 1 0 5.925483 8.891628 2.398545 34 1 0 0.837034 6.467198 4.690620 35 1 0 -0.579583 10.399885 4.437290 36 1 0 3.644151 8.421695 6.691006 37 1 0 0.575974 4.668841 9.384836 38 1 0 -0.017341 5.494953 11.384284 39 1 0 -0.647557 6.444879 13.553979 40 1 0 1.173601 10.179483 12.455460 41 1 0 1.805881 9.213410 10.265664 42 1 0 5.276788 8.258758 4.810333 43 1 0 5.594744 6.525096 5.018727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243149 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744250 5.129848 4.312246 0.981520 0.000000 6 N 7.596575 7.046602 4.060063 4.796843 4.075065 7 N 5.585007 6.060422 4.040085 2.739641 1.910062 8 N 5.634138 6.207247 2.976552 2.938640 2.485440 9 N 2.562897 5.663133 5.330224 4.203931 5.167917 10 N 9.352401 11.782858 12.260391 11.749228 12.726658 11 C 6.836853 6.576194 4.511508 4.002035 3.132335 12 C 6.901033 6.797420 3.013337 4.231653 3.727854 13 C 4.671957 6.140823 2.758308 2.414702 2.476513 14 C 3.356646 4.911289 2.959898 1.379209 1.913936 15 C 3.718795 3.692600 2.416279 2.485772 2.959131 16 C 3.616254 2.337382 3.602184 2.807889 3.191627 17 C 4.736454 1.344537 3.988220 4.126593 4.399241 18 C 5.665583 2.402249 3.558983 5.044647 5.344054 19 C 5.851962 3.582187 2.340037 4.856492 5.126545 20 C 5.129611 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241227 2.400860 3.215016 22 C 1.743845 5.045221 4.666397 2.908898 3.875517 23 C 1.715031 6.072725 7.061667 4.514349 5.441289 24 C 2.543270 6.206730 6.654325 4.946137 5.920545 25 C 3.989323 7.224260 7.701196 6.400717 7.377529 26 C 4.705945 8.070609 9.034679 7.372545 8.335848 27 C 6.079799 9.156819 10.074789 8.703151 9.672938 28 C 6.767746 9.481642 9.963870 9.170439 10.148175 29 C 6.299427 8.779861 8.778471 8.418297 9.386521 30 C 4.984027 7.641364 7.569147 7.034646 8.002330 31 C 8.197327 10.738523 11.218645 10.596530 11.574141 32 H 7.351808 6.869606 5.485845 4.583910 3.632899 33 H 7.406734 7.254380 2.735852 4.923136 4.572846 34 H 3.017681 2.587305 4.481237 2.440353 2.839836 35 H 6.313057 2.662673 4.490376 6.026129 6.370775 36 H 3.734069 5.618585 3.033863 3.327350 4.060818 37 H 2.444776 6.687321 8.098555 5.282320 6.154101 38 H 4.431794 8.054495 9.373160 7.234161 8.165294 39 H 6.775813 9.898919 11.087527 9.497671 10.454934 40 H 7.123167 9.272874 8.919008 9.030477 9.980811 41 H 4.918316 7.248927 6.647727 6.580810 7.521119 42 H 5.268356 6.497234 2.224435 3.351889 3.512468 43 H 4.667089 6.968245 3.799081 2.601765 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630794 6.149635 0.000000 10 N 15.700084 14.237176 13.664699 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201549 14.603331 13 C 3.608974 2.433222 1.453643 4.891514 12.322258 14 C 4.483401 2.890711 2.442641 3.774997 11.368307 15 C 4.966187 3.797461 3.315753 3.605313 10.973537 16 C 5.589392 4.292455 4.233198 4.026364 11.131525 17 C 6.173278 5.240929 5.159065 4.839114 11.392857 18 C 6.439095 5.905145 5.525942 5.125015 11.274144 19 C 5.693684 5.403458 4.756963 5.071827 11.464006 20 C 4.805055 4.318277 3.555083 4.523863 11.465650 21 C 5.794074 4.354065 3.769415 2.409212 9.945399 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247058 7.169027 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860399 25 C 10.641959 8.983433 8.579006 2.458567 5.385952 26 C 11.818002 10.044657 9.751690 3.743064 4.826412 27 C 13.053036 11.344689 10.983422 4.878415 3.505829 28 C 13.233963 11.694337 11.182574 5.072164 2.591219 29 C 12.203707 10.805767 10.184398 4.219818 3.506383 30 C 10.876506 9.433839 8.845785 2.835659 4.827577 31 C 14.593094 13.098939 12.550477 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197466 33 H 2.149049 3.226985 2.129020 7.346408 14.521541 34 H 5.902276 4.281495 4.497592 4.105166 11.208100 35 H 7.472412 6.986921 6.609103 5.580778 11.050904 36 H 6.048108 4.897399 4.045267 2.565998 9.703487 37 H 10.040380 8.016916 8.055384 3.346183 7.734632 38 H 11.857685 9.960251 9.809184 4.102894 5.626936 39 H 13.960909 12.182275 11.890206 5.843237 3.488146 40 H 12.523115 11.279116 10.552428 4.848434 3.489157 41 H 10.101780 8.806673 8.111391 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953966 12.122432 43 H 4.151282 2.777997 2.083207 5.076889 12.376316 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722386 4.145093 2.695377 1.567214 0.000000 16 C 5.119111 5.058555 3.898470 2.589745 1.478807 17 C 5.840235 5.742626 4.984929 3.820047 2.449963 18 C 6.404632 5.876225 5.301486 4.368021 2.816774 19 C 5.879501 4.964883 4.502340 3.883117 2.436574 20 C 4.945183 3.923186 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397951 6.064491 4.789599 4.902267 24 C 8.809126 8.383292 6.024072 4.833443 4.741535 25 C 10.211660 9.655734 7.300485 6.185180 5.973817 26 C 11.292597 10.882777 8.498278 7.339366 7.182943 27 C 12.585344 12.073091 9.696011 8.585194 8.356606 28 C 12.903629 12.176255 9.858055 8.844191 8.509092 29 C 11.978360 11.100995 8.854014 7.920748 7.523674 30 C 10.614372 9.797955 7.527563 6.552803 6.198320 31 C 14.300183 13.511610 11.214422 10.236631 9.864611 32 H 1.080583 3.137030 4.464560 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195886 5.483389 4.174777 2.766821 2.218762 35 H 7.461603 6.923774 6.344806 5.376467 3.812834 36 H 5.974545 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002117 5.728811 5.881810 38 H 11.217758 11.003841 8.617464 7.404305 7.351762 39 H 13.433024 13.014271 10.619991 9.482266 9.289098 40 H 12.408874 11.374630 9.222740 8.393190 7.925115 41 H 9.943199 8.982209 6.796793 5.918969 5.502723 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892871 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639135 3.742175 4.081579 3.659906 2.647774 22 C 3.118968 4.178463 4.709151 4.631645 3.880466 23 C 4.785138 5.668900 6.416716 6.694773 6.158035 24 C 4.863323 5.629853 6.078388 6.235088 5.775627 25 C 6.109159 6.702003 6.964771 7.140307 6.829945 26 C 7.157718 7.722981 8.095738 8.395602 8.120360 27 C 8.362836 8.826864 9.067014 9.361603 9.176834 28 C 8.660530 9.039430 9.057578 9.244983 9.132629 29 C 7.824164 8.191429 8.068094 8.127069 8.012977 30 C 6.522400 6.990606 6.963818 6.999189 6.783714 31 C 10.020186 10.327461 10.262266 10.451560 10.408361 32 H 5.667115 6.319749 7.009586 6.635764 5.801747 33 H 5.513833 6.104634 5.988970 4.901062 3.914423 34 H 1.081342 2.107931 3.395055 3.852324 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396281 4.401357 3.723677 2.718978 37 H 5.620592 6.454102 7.289132 7.668448 7.171264 38 H 7.193205 7.819341 8.373728 8.754146 8.428571 39 H 9.210400 9.666835 9.977731 10.339398 10.163871 40 H 8.327873 8.616913 8.316851 8.281088 8.233442 41 H 5.995832 6.453184 6.283413 6.169583 5.937910 42 H 4.304063 5.235827 5.257138 4.249772 2.949834 43 H 4.681011 5.871121 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332615 7.343034 9.050654 9.479271 10.912340 33 H 5.011421 6.459032 8.787385 8.609846 9.786634 34 H 2.953469 3.075182 4.323905 4.700244 6.035559 35 H 4.926035 5.369081 6.841647 6.420001 7.126905 36 H 1.084759 2.125342 4.475127 3.907337 4.938960 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148674 6.475677 6.206993 7.351035 43 H 3.057452 4.072794 6.035226 6.085979 7.359054 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248399 13.644702 12.777359 11.402822 33 H 11.074522 12.194874 12.175694 11.024128 9.776405 34 H 6.941795 8.218901 8.687050 7.990311 6.669806 35 H 8.193563 9.051963 8.975074 8.017449 7.039161 36 H 6.269776 7.328695 7.303780 6.204592 4.915545 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631296 9.739447 9.746841 8.640139 7.374333 43 H 8.484738 9.690229 9.914076 8.977497 7.664027 31 32 33 34 35 31 C 0.000000 32 H 15.055509 0.000000 33 H 13.462519 4.166214 0.000000 34 H 10.077515 5.610823 6.084717 0.000000 35 H 10.094142 8.033221 6.981919 4.187721 0.000000 36 H 8.617830 6.902242 4.883701 3.962513 5.180000 37 H 6.628637 9.736495 9.759992 5.033677 7.658877 38 H 4.579181 11.773220 11.295931 6.817650 8.522629 39 H 2.673493 14.053231 13.177069 8.986860 9.937843 40 H 2.673744 13.256423 11.197343 8.613192 8.210559 41 H 4.593721 10.783829 8.886294 6.289790 6.408439 42 H 11.049278 5.198523 2.576441 4.789096 6.246652 43 H 11.269300 4.796671 3.546155 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633189 2.243273 0.000000 39 H 8.332284 4.693942 2.450941 0.000000 40 H 6.513245 6.336644 4.950816 4.297747 0.000000 41 H 4.096856 4.789742 4.289799 4.949459 2.475536 42 H 2.495793 7.477382 8.881624 10.716314 8.886692 43 H 3.193496 6.906276 8.548509 10.574653 9.391808 41 42 43 41 H 0.000000 42 H 6.535992 0.000000 43 H 7.008057 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200911 0.0637571 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3195313289 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000045 0.000028 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3177 1135. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001010 0.000000002 -0.000000450 2 9 0.000000786 0.000001983 -0.000000387 3 9 0.000001432 -0.000000138 0.000000626 4 8 -0.000000476 -0.000000016 -0.000000251 5 1 -0.000000415 0.000000056 -0.000000163 6 7 0.000000903 -0.000000127 0.000000277 7 7 0.000000094 0.000000052 0.000000101 8 7 0.000000345 -0.000000565 0.000000242 9 7 -0.000000394 -0.000000220 0.000000013 10 7 -0.000000664 -0.000000489 -0.000000108 11 6 0.000000231 -0.000000156 0.000000282 12 6 0.000000917 -0.000000548 0.000000865 13 6 0.000000277 -0.000000686 0.000000292 14 6 0.000000004 -0.000000414 0.000000054 15 6 0.000000812 0.000000334 0.000000219 16 6 0.000000172 0.000000890 -0.000000275 17 6 0.000000550 0.000001485 -0.000000286 18 6 0.000001507 0.000001313 0.000000184 19 6 0.000001342 0.000000559 0.000000447 20 6 0.000000975 0.000000495 0.000000230 21 6 0.000000138 -0.000000214 0.000000117 22 6 -0.000000308 -0.000000107 -0.000000021 23 6 -0.000001082 0.000000104 -0.000000485 24 6 -0.000000756 -0.000000125 -0.000000378 25 6 -0.000000691 -0.000000221 -0.000000258 26 6 -0.000001188 -0.000000065 -0.000000511 27 6 -0.000001179 -0.000000064 -0.000000453 28 6 -0.000000703 -0.000000332 -0.000000115 29 6 -0.000000197 -0.000000509 0.000000160 30 6 -0.000000191 -0.000000410 0.000000075 31 6 -0.000000558 -0.000000498 -0.000000224 32 1 0.000000139 0.000000275 -0.000000073 33 1 0.000001265 -0.000000700 0.000000816 34 1 -0.000000113 0.000000855 -0.000000404 35 1 0.000001588 0.000001560 0.000000110 36 1 0.000000381 -0.000000537 0.000000418 37 1 -0.000001590 0.000000203 -0.000000805 38 1 -0.000001624 0.000000079 -0.000000753 39 1 -0.000001579 -0.000000055 -0.000000696 40 1 0.000000219 -0.000000633 0.000000321 41 1 0.000000184 -0.000000485 0.000000265 42 1 0.000000613 -0.000000887 0.000000627 43 1 -0.000000158 -0.000001043 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001983 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 0.000000374 RMS 0.000000081 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 27 45 DE= 1.77D-11 DEPred=-9.44D-12 R=-1.88D+00 Trust test=-1.88D+00 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00056 0.00178 0.00226 0.00341 0.00976 Eigenvalues --- 0.01209 0.01524 0.01542 0.01596 0.01818 Eigenvalues --- 0.01860 0.01927 0.01959 0.02033 0.02109 Eigenvalues --- 0.02123 0.02170 0.02184 0.02206 0.02214 Eigenvalues --- 0.02219 0.02234 0.02243 0.02275 0.02410 Eigenvalues --- 0.02463 0.02536 0.02585 0.02613 0.02701 Eigenvalues --- 0.02959 0.03662 0.04149 0.05356 0.05618 Eigenvalues --- 0.05717 0.05901 0.06437 0.06593 0.07530 Eigenvalues --- 0.07918 0.08604 0.09229 0.10141 0.12635 Eigenvalues --- 0.13015 0.14631 0.15818 0.15881 0.15941 Eigenvalues --- 0.16000 0.16003 0.16014 0.16035 0.16106 Eigenvalues --- 0.16619 0.17783 0.19858 0.20306 0.21240 Eigenvalues --- 0.22003 0.22326 0.22892 0.22911 0.23962 Eigenvalues --- 0.24143 0.24283 0.24377 0.24492 0.24995 Eigenvalues --- 0.25140 0.25847 0.25942 0.26857 0.27440 Eigenvalues --- 0.29256 0.30069 0.30792 0.32047 0.32512 Eigenvalues --- 0.33303 0.34084 0.34428 0.34966 0.35069 Eigenvalues --- 0.35316 0.35344 0.35408 0.35462 0.35474 Eigenvalues --- 0.35487 0.35635 0.35683 0.35836 0.35926 Eigenvalues --- 0.35984 0.36283 0.36972 0.40546 0.42341 Eigenvalues --- 0.42760 0.44062 0.44424 0.46065 0.46380 Eigenvalues --- 0.46969 0.47962 0.48343 0.48994 0.49809 Eigenvalues --- 0.50642 0.51453 0.52222 0.53052 0.53455 Eigenvalues --- 0.54647 0.56447 0.56912 0.58997 0.61003 Eigenvalues --- 0.65088 0.68000 1.40741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.60722319D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23331 0.76669 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 0.00000 -0.00000 2.96160 R22 2.77349 0.00000 0.00000 -0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 -0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 -0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 0.00000 -0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 -0.00000 0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 -0.00000 0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 0.00000 -0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 -0.00000 2.09028 A71 2.09355 0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00934 0.00000 -0.00000 0.00000 -0.00000 0.00934 D2 3.12548 0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95563 -0.00000 0.00000 -0.00000 0.00000 2.95563 D8 -0.00823 -0.00000 0.00000 -0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 -0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 -0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 -0.00000 0.00000 1.18530 D23 2.25164 0.00000 0.00001 -0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00001 -0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00001 -0.00000 0.00001 -1.97487 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 0.00000 0.00000 -0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03862 D40 -2.56382 0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00000 0.00000 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 -0.00000 0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 -0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 -0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 -0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 -0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 -0.00000 0.00000 -2.07712 D59 -0.21352 -0.00000 0.00000 -0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 0.00000 -2.56587 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 -0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 0.00000 -0.00000 2.92332 D67 -2.84763 0.00000 0.00000 -0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 -0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 -0.00000 -0.24084 D75 -0.09334 0.00000 0.00002 -0.00000 0.00001 -0.09332 D76 3.02133 0.00000 0.00002 -0.00000 0.00001 3.02134 D77 1.24514 -0.00000 0.00002 -0.00000 0.00001 1.24515 D78 -1.92338 0.00000 0.00002 -0.00000 0.00001 -1.92337 D79 -2.68966 -0.00000 0.00002 -0.00000 0.00001 -2.68965 D80 0.42500 0.00000 0.00002 -0.00000 0.00001 0.42502 D81 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00549 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14029 0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13928 -0.00000 -0.00003 -0.00000 -0.00003 -3.13931 D86 0.00230 -0.00000 -0.00002 -0.00001 -0.00003 0.00227 D87 0.00177 -0.00000 -0.00003 -0.00001 -0.00003 0.00174 D88 -3.13983 -0.00000 -0.00002 -0.00001 -0.00003 -3.13986 D89 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14153 -0.00000 -0.00000 0.00000 0.00000 -3.14153 D94 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D95 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 -0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000101 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.947006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728870 5.277921 7.316793 2 9 0 -1.125669 7.880324 3.771400 3 9 0 3.832369 9.717969 3.954474 4 8 0 3.138748 5.678174 4.877466 5 1 0 3.377161 5.429821 3.958303 6 7 0 5.322727 7.403092 0.970472 7 7 0 4.498312 5.999975 2.520847 8 7 0 4.998403 7.112426 3.111055 9 7 0 2.015995 7.547902 8.471431 10 7 0 -0.444588 9.372476 15.439484 11 6 0 4.713124 6.224594 1.238916 12 6 0 5.480123 7.934851 2.169651 13 6 0 4.933351 7.261391 4.555580 14 6 0 3.529282 6.988480 5.058571 15 6 0 2.380154 8.044999 4.919175 16 6 0 1.043551 7.521097 4.564368 17 6 0 0.089437 8.349170 4.105289 18 6 0 0.282145 9.779902 4.196206 19 6 0 1.557729 10.217353 4.183385 20 6 0 2.589046 9.396520 4.382480 21 6 0 3.037555 7.616457 6.290601 22 6 0 2.288306 6.928971 7.362208 23 6 0 1.086638 5.483341 8.893711 24 6 0 1.331618 6.744125 9.356563 25 6 0 0.942205 7.293464 10.668427 26 6 0 0.248439 6.521601 11.607190 27 6 0 -0.110374 7.050907 12.833826 28 6 0 0.222753 8.373322 13.143670 29 6 0 0.915614 9.154605 12.215030 30 6 0 1.269312 8.614591 10.990479 31 6 0 -0.146583 8.926242 14.413877 32 1 0 4.420039 5.514109 0.479330 33 1 0 5.925480 8.891629 2.398533 34 1 0 0.837038 6.467194 4.690636 35 1 0 -0.579584 10.399881 4.437322 36 1 0 3.644164 8.421692 6.691005 37 1 0 0.576012 4.668830 9.384849 38 1 0 -0.017381 5.494968 11.384262 39 1 0 -0.647611 6.444898 13.553952 40 1 0 1.173626 10.179474 12.455468 41 1 0 1.805921 9.213397 10.265679 42 1 0 5.276790 8.258761 4.810323 43 1 0 5.594751 6.525099 5.018715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243158 0.000000 3 F 5.953480 5.290803 0.000000 4 O 2.845747 4.925250 4.201543 0.000000 5 H 3.744248 5.129851 4.312243 0.981520 0.000000 6 N 7.596575 7.046613 4.060060 4.796844 4.075065 7 N 5.585004 6.060425 4.040080 2.739640 1.910061 8 N 5.634136 6.207251 2.976549 2.938640 2.485440 9 N 2.562897 5.663113 5.330226 4.203931 5.167917 10 N 9.352401 11.782809 12.260391 11.749229 12.726658 11 C 6.836853 6.576201 4.511502 4.002035 3.132335 12 C 6.901033 6.797430 3.013336 4.231654 3.727855 13 C 4.671953 6.140825 2.758309 2.414702 2.476513 14 C 3.356645 4.911289 2.959899 1.379209 1.913936 15 C 3.718799 3.692600 2.416279 2.485772 2.959131 16 C 3.616261 2.337382 3.602184 2.807890 3.191628 17 C 4.736462 1.344537 3.988220 4.126594 4.399243 18 C 5.665590 2.402249 3.558983 5.044647 5.344055 19 C 5.851968 3.582187 2.340037 4.856492 5.126545 20 C 5.129615 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873236 3.241230 2.400861 3.215016 22 C 1.743846 5.045215 4.666400 2.908898 3.875517 23 C 1.715031 6.072718 7.061670 4.514348 5.441288 24 C 2.543270 6.206710 6.654327 4.946138 5.920545 25 C 3.989323 7.224229 7.701197 6.400717 7.377530 26 C 4.705945 8.070558 9.034677 7.372546 8.335848 27 C 6.079798 9.156764 10.074787 8.703152 9.672939 28 C 6.767746 9.481600 9.963871 9.170440 10.148175 29 C 6.299427 8.779836 8.778475 8.418298 9.386521 30 C 4.984027 7.641347 7.569152 7.034647 8.002330 31 C 8.197326 10.738476 11.218645 10.596531 11.574142 32 H 7.351808 6.869612 5.485838 4.583910 3.632898 33 H 7.406734 7.254392 2.735855 4.923137 4.572847 34 H 3.017688 2.587305 4.481236 2.440354 2.839838 35 H 6.313065 2.662673 4.490376 6.026129 6.370776 36 H 3.734067 5.618583 3.033868 3.327350 4.060819 37 H 2.444776 6.687318 8.098558 5.282319 6.154100 38 H 4.431794 8.054433 9.373156 7.234162 8.165294 39 H 6.775813 9.898854 11.087524 9.497672 10.454934 40 H 7.123166 9.272858 8.919014 9.030477 9.980812 41 H 4.918316 7.248928 6.647736 6.580810 7.521120 42 H 5.268352 6.497234 2.224437 3.351889 3.512468 43 H 4.667081 6.968247 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149637 0.000000 10 N 15.700086 14.237177 13.664705 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339657 7.201552 14.603337 13 C 3.608974 2.433222 1.453643 4.891517 12.322267 14 C 4.483403 2.890710 2.442641 3.774998 11.368309 15 C 4.966189 3.797459 3.315753 3.605308 10.973526 16 C 5.589398 4.292455 4.233201 4.026352 11.131501 17 C 6.173287 5.240931 5.159068 4.839097 11.392819 18 C 6.439104 5.905145 5.525945 5.124999 11.274105 19 C 5.693689 5.403456 4.756964 5.071816 11.463981 20 C 4.805056 4.318274 3.555082 4.523859 11.465638 21 C 5.794076 4.354064 3.769415 2.409212 9.945400 22 C 7.091318 5.402401 5.044857 1.299078 8.870277 23 C 9.187362 7.247057 7.169026 2.303136 7.766413 24 C 9.310731 7.570253 7.251712 1.377638 6.860399 25 C 10.641960 8.983433 8.579008 2.458567 5.385952 26 C 11.818003 10.044658 9.751694 3.743064 4.826412 27 C 13.053038 11.344690 10.983427 4.878416 3.505829 28 C 13.233965 11.694338 11.182578 5.072164 2.591219 29 C 12.203710 10.805767 10.184401 4.219818 3.506383 30 C 10.876508 9.433839 8.845787 2.835659 4.827576 31 C 14.593096 13.098941 12.550482 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590077 16.197463 33 H 2.149049 3.226985 2.129020 7.346412 14.521549 34 H 5.902282 4.281495 4.497594 4.105153 11.208076 35 H 7.472421 6.986922 6.609106 5.580757 11.050853 36 H 6.048109 4.897398 4.045267 2.566001 9.703493 37 H 10.040380 8.016914 8.055383 3.346183 7.734631 38 H 11.857685 9.960253 9.809190 4.102894 5.626935 39 H 13.960911 12.182277 11.890213 5.843238 3.488146 40 H 12.523118 11.279116 10.552430 4.848434 3.489157 41 H 10.101782 8.806672 8.111391 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953970 12.122442 43 H 4.151281 2.777999 2.083207 5.076896 12.376332 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612099 1.516208 0.000000 15 C 4.722386 4.145096 2.695377 1.567214 0.000000 16 C 5.119114 5.058561 3.898470 2.589745 1.478807 17 C 5.840240 5.742635 4.984930 3.820047 2.449963 18 C 6.404635 5.876233 5.301487 4.368021 2.816774 19 C 5.879502 4.964888 4.502340 3.883116 2.436574 20 C 4.945181 3.923189 3.175611 2.672040 1.469111 21 C 5.501304 4.801015 2.594304 1.467668 1.580074 22 C 6.623488 6.177551 3.870907 2.617309 2.687446 23 C 8.502750 8.397952 6.064490 4.789599 4.902267 24 C 8.809125 8.383295 6.024075 4.833443 4.741531 25 C 10.211659 9.655738 7.300491 6.185181 5.973810 26 C 11.292596 10.882782 8.498287 7.339368 7.182931 27 C 12.585344 12.073096 9.696021 8.585196 8.356593 28 C 12.903629 12.176259 9.858063 8.844193 8.509083 29 C 11.978361 11.100999 8.854018 7.920749 7.523670 30 C 10.614373 9.797958 7.527566 6.552803 6.198317 31 C 14.300183 13.511615 11.214431 10.236633 9.864601 32 H 1.080583 3.137030 4.464561 4.892512 5.502614 33 H 3.150809 1.079886 2.880078 4.054570 4.431676 34 H 5.195890 5.483395 4.174777 2.766821 2.218763 35 H 7.461607 6.923782 6.344805 5.376466 3.812834 36 H 5.974545 4.904121 2.751062 2.175347 2.208846 37 H 9.267811 9.315379 7.002115 5.728811 5.881811 38 H 11.217757 11.003846 8.617475 7.404307 7.351747 39 H 13.433023 13.014276 10.620003 9.482268 9.289082 40 H 12.408875 11.374634 9.222742 8.393191 7.925113 41 H 9.943200 8.982211 6.796791 5.918970 5.502727 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892872 3.180834 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639134 3.742174 4.081577 3.659905 2.647775 22 C 3.118964 4.178458 4.709146 4.631643 3.880467 23 C 4.785135 5.668896 6.416713 6.694772 6.158036 24 C 4.863311 5.629837 6.078373 6.235079 5.775623 25 C 6.109142 6.701978 6.964747 7.140291 6.829938 26 C 7.157690 7.722940 8.095699 8.395576 8.120347 27 C 8.362808 8.826821 9.066971 9.361574 9.176820 28 C 8.660509 9.039396 9.057544 9.244961 9.132619 29 C 7.824151 8.191410 8.068074 8.127057 8.012973 30 C 6.522391 6.990593 6.963805 6.999182 6.783713 31 C 10.020163 10.327425 10.262229 10.451536 10.408350 32 H 5.667117 6.319753 7.009588 6.635764 5.801744 33 H 5.513841 6.104644 5.988980 4.901071 3.914429 34 H 1.081342 2.107931 3.395056 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396280 4.401355 3.723676 2.718980 37 H 5.620592 6.454101 7.289132 7.668449 7.171266 38 H 7.193172 7.819292 8.373680 8.754114 8.428554 39 H 9.210366 9.666784 9.977680 10.339364 10.163853 40 H 8.327866 8.616901 8.316839 8.281083 8.233442 41 H 5.995834 6.453186 6.283416 6.169588 5.937916 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871122 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332615 7.343033 9.050653 9.479270 10.912339 33 H 5.011424 6.459035 8.787386 8.609850 9.786639 34 H 2.953468 3.075178 4.323900 4.700232 6.035542 35 H 4.926032 5.369075 6.841642 6.419982 7.126874 36 H 1.084759 2.125343 4.475127 3.907339 4.938964 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475677 6.206996 7.351041 43 H 3.057451 4.072794 6.035225 6.085984 7.359063 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926716 13.248395 13.644699 12.777358 11.402821 33 H 11.074529 12.194881 12.175701 11.024134 9.776409 34 H 6.941767 8.218872 8.687028 7.990298 6.669797 35 H 8.193514 9.051909 8.975031 8.017423 7.039143 36 H 6.269782 7.328701 7.303785 6.204595 4.915547 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631306 9.739459 9.746850 8.640144 7.374335 43 H 8.484755 9.690247 9.914090 8.977504 7.664030 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462527 4.166214 0.000000 34 H 10.077492 5.610826 6.084724 0.000000 35 H 10.094095 8.033225 6.981930 4.187721 0.000000 36 H 8.617835 6.902241 4.883703 3.962512 5.179997 37 H 6.628636 9.736494 9.759993 5.033676 7.658875 38 H 4.579181 11.773216 11.295938 6.817616 8.522571 39 H 2.673493 14.053227 13.177077 8.986826 9.937779 40 H 2.673744 13.256422 11.197348 8.613184 8.210542 41 H 4.593721 10.783829 8.886297 6.289791 6.408441 42 H 11.049287 5.198523 2.576441 4.789096 6.246651 43 H 11.269315 4.796672 3.546153 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633196 2.243272 0.000000 39 H 8.332291 4.693942 2.450941 0.000000 40 H 6.513247 6.336644 4.950816 4.297747 0.000000 41 H 4.096856 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477380 8.881637 10.716327 8.886695 43 H 3.193495 6.906273 8.548531 10.574676 9.391811 41 42 43 41 H 0.000000 42 H 6.535990 0.000000 43 H 7.008053 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200917 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3199125308 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000035 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2551 818. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 799. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1143 252. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001035 0.000000111 -0.000000508 2 9 0.000000556 0.000001917 -0.000000487 3 9 0.000001373 -0.000000121 0.000000660 4 8 -0.000000457 -0.000000042 -0.000000222 5 1 -0.000000421 0.000000039 -0.000000195 6 7 0.000000867 -0.000000196 0.000000473 7 7 0.000000031 -0.000000188 0.000000065 8 7 0.000000408 -0.000000426 0.000000374 9 7 -0.000000228 -0.000000242 -0.000000023 10 7 -0.000000604 -0.000000506 -0.000000071 11 6 0.000000342 -0.000000006 0.000000148 12 6 0.000000893 -0.000000495 0.000000568 13 6 0.000000224 -0.000000704 0.000000397 14 6 0.000000005 -0.000000189 0.000000110 15 6 0.000000450 0.000000258 0.000000099 16 6 0.000000362 0.000000909 -0.000000163 17 6 0.000000870 0.000001341 -0.000000167 18 6 0.000001319 0.000001298 0.000000108 19 6 0.000001501 0.000000792 0.000000378 20 6 0.000001137 0.000000232 0.000000415 21 6 0.000000127 -0.000000253 0.000000165 22 6 -0.000000350 -0.000000133 -0.000000108 23 6 -0.000001177 0.000000075 -0.000000571 24 6 -0.000000741 -0.000000091 -0.000000289 25 6 -0.000000714 -0.000000184 -0.000000247 26 6 -0.000001177 -0.000000082 -0.000000496 27 6 -0.000001131 -0.000000106 -0.000000426 28 6 -0.000000672 -0.000000350 -0.000000128 29 6 -0.000000227 -0.000000481 0.000000131 30 6 -0.000000239 -0.000000391 0.000000043 31 6 -0.000000617 -0.000000465 -0.000000203 32 1 0.000000166 0.000000260 -0.000000025 33 1 0.000001238 -0.000000721 0.000000840 34 1 -0.000000109 0.000000989 -0.000000427 35 1 0.000001550 0.000001595 0.000000078 36 1 0.000000372 -0.000000566 0.000000388 37 1 -0.000001607 0.000000193 -0.000000791 38 1 -0.000001568 0.000000064 -0.000000734 39 1 -0.000001509 -0.000000074 -0.000000661 40 1 0.000000186 -0.000000625 0.000000314 41 1 0.000000129 -0.000000468 0.000000232 42 1 0.000000608 -0.000000896 0.000000614 43 1 -0.000000133 -0.000001071 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 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 0.000000091 RMS 0.000000021 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 27 46 DE= -1.91D-11 DEPred=-3.95D-11 R= 4.84D-01 Trust test= 4.84D-01 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00067 0.00199 0.00256 0.00357 0.00939 Eigenvalues --- 0.01258 0.01512 0.01523 0.01602 0.01818 Eigenvalues --- 0.01860 0.01926 0.01956 0.02034 0.02112 Eigenvalues --- 0.02125 0.02159 0.02170 0.02183 0.02213 Eigenvalues --- 0.02218 0.02234 0.02243 0.02270 0.02405 Eigenvalues --- 0.02452 0.02534 0.02588 0.02608 0.02672 Eigenvalues --- 0.02860 0.03651 0.04076 0.05367 0.05627 Eigenvalues --- 0.05731 0.05885 0.06465 0.06567 0.07537 Eigenvalues --- 0.07860 0.08566 0.09204 0.10336 0.12770 Eigenvalues --- 0.13030 0.14497 0.15856 0.15907 0.15940 Eigenvalues --- 0.15997 0.16003 0.16013 0.16022 0.16125 Eigenvalues --- 0.16739 0.17764 0.20017 0.20290 0.21237 Eigenvalues --- 0.22030 0.22433 0.22877 0.22916 0.23962 Eigenvalues --- 0.24169 0.24302 0.24412 0.24509 0.24994 Eigenvalues --- 0.25144 0.25794 0.25932 0.26871 0.27918 Eigenvalues --- 0.29334 0.29999 0.30814 0.32085 0.32362 Eigenvalues --- 0.33294 0.34164 0.34449 0.34987 0.35064 Eigenvalues --- 0.35290 0.35340 0.35403 0.35456 0.35477 Eigenvalues --- 0.35502 0.35646 0.35700 0.35825 0.35941 Eigenvalues --- 0.35986 0.36300 0.36973 0.40575 0.42399 Eigenvalues --- 0.42760 0.43868 0.44362 0.46043 0.46417 Eigenvalues --- 0.46970 0.48070 0.48391 0.49377 0.49882 Eigenvalues --- 0.50827 0.51610 0.52257 0.52801 0.53564 Eigenvalues --- 0.54739 0.56443 0.57079 0.59035 0.61038 Eigenvalues --- 0.65090 0.67940 1.38259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-9.43610625D-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: 0.80600 0.19400 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 -0.00000 2.05067 R20 2.06497 0.00000 -0.00000 0.00000 0.00000 2.06497 R21 2.96160 -0.00000 0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 -0.00000 -0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 -0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 -0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 0.00000 1.96128 A19 1.87404 0.00000 -0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 0.00000 -0.00000 1.97106 A22 2.00552 0.00000 -0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 -0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 A39 2.17257 0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 -0.00000 2.13013 A41 2.05395 0.00000 -0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10717 0.00000 0.00000 -0.00000 0.00000 2.10717 A44 2.18920 0.00000 0.00000 -0.00000 0.00000 2.18920 A45 2.02652 0.00000 -0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 0.00000 0.00000 0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 -0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95563 0.00000 -0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00000 -3.02772 D22 1.18530 -0.00000 -0.00000 -0.00000 -0.00000 1.18530 D23 2.25165 -0.00000 -0.00000 -0.00000 -0.00000 2.25165 D24 0.09529 -0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97487 0.00000 -0.00000 -0.00000 -0.00000 -1.97487 D26 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 -0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03862 -0.00000 -0.00000 0.00000 -0.00000 -0.03862 D40 -2.56382 -0.00000 -0.00000 0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 0.00000 -0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 -0.00000 0.00000 -2.36108 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 0.00000 -0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 0.00000 -0.00000 1.19642 D58 -2.07712 -0.00000 -0.00000 0.00000 0.00000 -2.07712 D59 -0.21352 0.00000 -0.00000 0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 -0.00000 0.00000 -0.00000 -2.56587 D61 2.31372 0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 0.00000 -0.00000 3.13344 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84762 0.00000 -0.00000 0.00000 0.00000 -2.84762 D68 0.47167 0.00000 -0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 0.00000 2.69313 D73 2.76420 0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09332 -0.00000 -0.00000 0.00000 -0.00000 -0.09333 D76 3.02134 -0.00000 -0.00000 0.00000 -0.00000 3.02134 D77 1.24515 -0.00000 -0.00000 0.00000 -0.00000 1.24515 D78 -1.92337 -0.00000 -0.00000 0.00000 -0.00000 -1.92337 D79 -2.68965 0.00000 -0.00000 -0.00000 -0.00000 -2.68965 D80 0.42502 -0.00000 -0.00000 0.00000 -0.00000 0.42501 D81 0.00549 0.00000 0.00000 -0.00000 0.00000 0.00549 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13931 0.00000 0.00001 0.00000 0.00001 -3.13931 D86 0.00227 0.00000 0.00001 0.00000 0.00001 0.00228 D87 0.00174 0.00000 0.00001 -0.00000 0.00001 0.00174 D88 -3.13986 0.00000 0.00001 0.00000 0.00001 -3.13986 D89 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D90 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 -0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D93 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D94 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D95 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D104 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000004 0.000004 YES Predicted change in Energy=-1.894188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728864 5.277923 7.316791 2 9 0 -1.125668 7.880325 3.771395 3 9 0 3.832370 9.717969 3.954475 4 8 0 3.138746 5.678174 4.877466 5 1 0 3.377161 5.429821 3.958303 6 7 0 5.322730 7.403091 0.970474 7 7 0 4.498314 5.999974 2.520848 8 7 0 4.998403 7.112425 3.111056 9 7 0 2.015994 7.547902 8.471431 10 7 0 -0.444582 9.372474 15.439487 11 6 0 4.713127 6.224593 1.238918 12 6 0 5.480124 7.934851 2.169653 13 6 0 4.933350 7.261391 4.555582 14 6 0 3.529281 6.988481 5.058571 15 6 0 2.380153 8.045000 4.919174 16 6 0 1.043550 7.521098 4.564366 17 6 0 0.089437 8.349171 4.105285 18 6 0 0.282146 9.779903 4.196203 19 6 0 1.557730 10.217354 4.183384 20 6 0 2.589046 9.396521 4.382479 21 6 0 3.037553 7.616457 6.290601 22 6 0 2.288303 6.928972 7.362207 23 6 0 1.086633 5.483342 8.893710 24 6 0 1.331615 6.744126 9.356562 25 6 0 0.942205 7.293464 10.668427 26 6 0 0.248443 6.521600 11.607192 27 6 0 -0.110368 7.050905 12.833829 28 6 0 0.222756 8.373321 13.143671 29 6 0 0.915612 9.154606 12.215029 30 6 0 1.269308 8.614592 10.990477 31 6 0 -0.146578 8.926240 14.413879 32 1 0 4.420043 5.514107 0.479331 33 1 0 5.925480 8.891629 2.398535 34 1 0 0.837037 6.467195 4.690632 35 1 0 -0.579584 10.399882 4.437318 36 1 0 3.644162 8.421693 6.691005 37 1 0 0.576005 4.668832 9.384846 38 1 0 -0.017373 5.494965 11.384266 39 1 0 -0.647600 6.444895 13.553957 40 1 0 1.173621 10.179476 12.455466 41 1 0 1.805913 9.213400 10.265676 42 1 0 5.276790 8.258760 4.810324 43 1 0 5.594750 6.525098 5.018717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243156 0.000000 3 F 5.953480 5.290803 0.000000 4 O 2.845747 4.925250 4.201544 0.000000 5 H 3.744249 5.129851 4.312244 0.981520 0.000000 6 N 7.596575 7.046612 4.060061 4.796844 4.075065 7 N 5.585005 6.060425 4.040081 2.739640 1.910061 8 N 5.634136 6.207251 2.976550 2.938640 2.485440 9 N 2.562897 5.663116 5.330226 4.203931 5.167917 10 N 9.352401 11.782817 12.260391 11.749229 12.726658 11 C 6.836853 6.576201 4.511504 4.002035 3.132335 12 C 6.901033 6.797428 3.013336 4.231654 3.727854 13 C 4.671954 6.140825 2.758309 2.414702 2.476513 14 C 3.356645 4.911289 2.959899 1.379209 1.913936 15 C 3.718798 3.692600 2.416279 2.485772 2.959131 16 C 3.616260 2.337382 3.602184 2.807890 3.191628 17 C 4.736461 1.344537 3.988220 4.126594 4.399243 18 C 5.665589 2.402249 3.558983 5.044647 5.344056 19 C 5.851966 3.582187 2.340037 4.856492 5.126546 20 C 5.129615 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873237 3.241230 2.400861 3.215016 22 C 1.743846 5.045216 4.666400 2.908898 3.875517 23 C 1.715031 6.072719 7.061670 4.514348 5.441289 24 C 2.543270 6.206713 6.654327 4.946138 5.920545 25 C 3.989323 7.224234 7.701197 6.400717 7.377530 26 C 4.705945 8.070567 9.034677 7.372546 8.335848 27 C 6.079799 9.156773 10.074788 8.703152 9.672939 28 C 6.767746 9.481606 9.963871 9.170440 10.148175 29 C 6.299427 8.779839 8.778475 8.418298 9.386521 30 C 4.984027 7.641349 7.569152 7.034647 8.002330 31 C 8.197326 10.738483 11.218645 10.596530 11.574142 32 H 7.351808 6.869613 5.485840 4.583910 3.632899 33 H 7.406733 7.254389 2.735854 4.923137 4.572846 34 H 3.017687 2.587305 4.481236 2.440353 2.839838 35 H 6.313063 2.662673 4.490376 6.026129 6.370777 36 H 3.734068 5.618583 3.033868 3.327350 4.060819 37 H 2.444776 6.687318 8.098558 5.282319 6.154101 38 H 4.431794 8.054444 9.373157 7.234162 8.165294 39 H 6.775813 9.898865 11.087525 9.497672 10.454934 40 H 7.123166 9.272860 8.919013 9.030477 9.980812 41 H 4.918316 7.248927 6.647734 6.580810 7.521120 42 H 5.268353 6.497234 2.224437 3.351889 3.512468 43 H 4.667083 6.968247 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149636 0.000000 10 N 15.700086 14.237177 13.664704 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339657 7.201551 14.603336 13 C 3.608974 2.433222 1.453643 4.891517 12.322265 14 C 4.483402 2.890711 2.442641 3.774997 11.368308 15 C 4.966189 3.797460 3.315753 3.605309 10.973528 16 C 5.589397 4.292455 4.233200 4.026354 11.131505 17 C 6.173286 5.240931 5.159068 4.839100 11.392825 18 C 6.439103 5.905146 5.525945 5.125001 11.274111 19 C 5.693689 5.403458 4.756964 5.071817 11.463984 20 C 4.805056 4.318275 3.555082 4.523860 11.465640 21 C 5.794076 4.354065 3.769415 2.409212 9.945400 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247057 7.169026 2.303136 7.766413 24 C 9.310731 7.570253 7.251712 1.377638 6.860398 25 C 10.641960 8.983433 8.579008 2.458567 5.385952 26 C 11.818003 10.044657 9.751693 3.743064 4.826412 27 C 13.053037 11.344690 10.983426 4.878415 3.505828 28 C 13.233965 11.694338 11.182577 5.072164 2.591219 29 C 12.203709 10.805767 10.184401 4.219818 3.506383 30 C 10.876508 9.433839 8.845786 2.835659 4.827576 31 C 14.593096 13.098940 12.550481 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197464 33 H 2.149049 3.226985 2.129020 7.346411 14.521547 34 H 5.902280 4.281495 4.497594 4.105156 11.208081 35 H 7.472421 6.986923 6.609106 5.580760 11.050860 36 H 6.048109 4.897398 4.045267 2.566000 9.703492 37 H 10.040380 8.016915 8.055384 3.346183 7.734631 38 H 11.857685 9.960253 9.809189 4.102894 5.626935 39 H 13.960910 12.182277 11.890211 5.843237 3.488146 40 H 12.523117 11.279116 10.552429 4.848434 3.489157 41 H 10.101782 8.806672 8.111391 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953969 12.122440 43 H 4.151282 2.777999 2.083207 5.076894 12.376329 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722387 4.145095 2.695377 1.567214 0.000000 16 C 5.119114 5.058560 3.898470 2.589745 1.478807 17 C 5.840240 5.742633 4.984930 3.820047 2.449963 18 C 6.404636 5.876232 5.301487 4.368021 2.816774 19 C 5.879503 4.964888 4.502340 3.883116 2.436574 20 C 4.945182 3.923189 3.175611 2.672040 1.469111 21 C 5.501304 4.801015 2.594304 1.467668 1.580075 22 C 6.623488 6.177551 3.870907 2.617309 2.687446 23 C 8.502750 8.397952 6.064490 4.789599 4.902267 24 C 8.809126 8.383294 6.024074 4.833443 4.741532 25 C 10.211660 9.655737 7.300490 6.185181 5.973811 26 C 11.292597 10.882781 8.498285 7.339368 7.182933 27 C 12.585344 12.073095 9.696019 8.585196 8.356596 28 C 12.903629 12.176258 9.858061 8.844192 8.509084 29 C 11.978361 11.100998 8.854017 7.920749 7.523670 30 C 10.614373 9.797957 7.527565 6.552803 6.198317 31 C 14.300183 13.511614 11.214429 10.236632 9.864602 32 H 1.080583 3.137030 4.464561 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054570 4.431675 34 H 5.195889 5.483394 4.174777 2.766820 2.218762 35 H 7.461608 6.923781 6.344805 5.376466 3.812834 36 H 5.974546 4.904121 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002115 5.728811 5.881811 38 H 11.217757 11.003845 8.617473 7.404307 7.351750 39 H 13.433024 13.014275 10.620001 9.482268 9.289085 40 H 12.408875 11.374633 9.222742 8.393190 7.925113 41 H 9.943200 8.982210 6.796791 5.918969 5.502726 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639134 3.742174 4.081577 3.659905 2.647775 22 C 3.118965 4.178459 4.709146 4.631643 3.880467 23 C 4.785135 5.668896 6.416713 6.694772 6.158036 24 C 4.863313 5.629839 6.078375 6.235080 5.775624 25 C 6.109145 6.701982 6.964750 7.140293 6.829940 26 C 7.157695 7.722947 8.095705 8.395580 8.120349 27 C 8.362813 8.826829 9.066978 9.361579 9.176822 28 C 8.660512 9.039402 9.057549 9.244964 9.132620 29 C 7.824153 8.191413 8.068076 8.127058 8.012974 30 C 6.522393 6.990595 6.963806 6.999182 6.783713 31 C 10.020167 10.327430 10.262234 10.451539 10.408352 32 H 5.667118 6.319753 7.009590 6.635765 5.801745 33 H 5.513839 6.104642 5.988978 4.901069 3.914427 34 H 1.081342 2.107931 3.395056 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396280 4.401355 3.723676 2.718979 37 H 5.620592 6.454101 7.289131 7.668448 7.171266 38 H 7.193178 7.819301 8.373688 8.754119 8.428557 39 H 9.210372 9.666793 9.977688 10.339370 10.163856 40 H 8.327867 8.616902 8.316839 8.281082 8.233442 41 H 5.995833 6.453185 6.283414 6.169586 5.937915 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332615 7.343034 9.050654 9.479270 10.912339 33 H 5.011423 6.459034 8.787386 8.609849 9.786638 34 H 2.953468 3.075179 4.323901 4.700234 6.035546 35 H 4.926032 5.369075 6.841642 6.419984 7.126878 36 H 1.084759 2.125342 4.475127 3.907339 4.938963 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475677 6.206996 7.351040 43 H 3.057451 4.072794 6.035225 6.085983 7.359061 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452619 3.717733 32 H 11.926717 13.248396 13.644700 12.777358 11.402821 33 H 11.074527 12.194880 12.175700 11.024132 9.776408 34 H 6.941773 8.218878 8.687032 7.990300 6.669799 35 H 8.193522 9.051917 8.975036 8.017425 7.039144 36 H 6.269781 7.328700 7.303784 6.204594 4.915547 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631304 9.739457 9.746849 8.640143 7.374335 43 H 8.484752 9.690244 9.914087 8.977502 7.664030 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462525 4.166214 0.000000 34 H 10.077496 5.610826 6.084722 0.000000 35 H 10.094101 8.033227 6.981928 4.187721 0.000000 36 H 8.617834 6.902242 4.883703 3.962512 5.179996 37 H 6.628636 9.736494 9.759992 5.033676 7.658874 38 H 4.579181 11.773216 11.295937 6.817623 8.522580 39 H 2.673493 14.053228 13.177076 8.986833 9.937789 40 H 2.673744 13.256422 11.197347 8.613186 8.210542 41 H 4.593721 10.783829 8.886297 6.289791 6.408438 42 H 11.049285 5.198523 2.576441 4.789095 6.246651 43 H 11.269312 4.796672 3.546153 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633194 2.243272 0.000000 39 H 8.332290 4.693942 2.450941 0.000000 40 H 6.513247 6.336644 4.950816 4.297746 0.000000 41 H 4.096856 4.789742 4.289799 4.949459 2.475536 42 H 2.495793 7.477381 8.881634 10.716325 8.886694 43 H 3.193495 6.906274 8.548527 10.574672 9.391810 41 42 43 41 H 0.000000 42 H 6.535991 0.000000 43 H 7.008054 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200916 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3198477691 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000007 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 471. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2000 1916. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000978 0.000000128 -0.000000495 2 9 0.000000476 0.000001901 -0.000000498 3 9 0.000001320 -0.000000140 0.000000647 4 8 -0.000000457 -0.000000017 -0.000000189 5 1 -0.000000426 0.000000043 -0.000000216 6 7 0.000000840 -0.000000226 0.000000538 7 7 -0.000000014 -0.000000228 0.000000051 8 7 0.000000442 -0.000000406 0.000000396 9 7 -0.000000286 -0.000000220 -0.000000104 10 7 -0.000000652 -0.000000464 -0.000000010 11 6 0.000000350 0.000000054 0.000000095 12 6 0.000000926 -0.000000493 0.000000497 13 6 0.000000226 -0.000000710 0.000000442 14 6 -0.000000006 -0.000000188 0.000000111 15 6 0.000000406 0.000000292 0.000000058 16 6 0.000000415 0.000000908 -0.000000160 17 6 0.000000947 0.000001307 -0.000000105 18 6 0.000001290 0.000001295 0.000000087 19 6 0.000001580 0.000000825 0.000000357 20 6 0.000001162 0.000000186 0.000000467 21 6 0.000000105 -0.000000250 0.000000137 22 6 -0.000000323 -0.000000134 -0.000000103 23 6 -0.000001179 0.000000035 -0.000000568 24 6 -0.000000728 -0.000000088 -0.000000273 25 6 -0.000000711 -0.000000187 -0.000000252 26 6 -0.000001234 -0.000000091 -0.000000465 27 6 -0.000001162 -0.000000016 -0.000000434 28 6 -0.000000692 -0.000000317 -0.000000076 29 6 -0.000000234 -0.000000548 0.000000199 30 6 -0.000000183 -0.000000352 0.000000085 31 6 -0.000000547 -0.000000555 -0.000000380 32 1 0.000000157 0.000000267 -0.000000011 33 1 0.000001247 -0.000000733 0.000000843 34 1 -0.000000113 0.000001017 -0.000000424 35 1 0.000001529 0.000001605 0.000000094 36 1 0.000000372 -0.000000586 0.000000384 37 1 -0.000001600 0.000000184 -0.000000779 38 1 -0.000001594 0.000000067 -0.000000753 39 1 -0.000001540 -0.000000067 -0.000000692 40 1 0.000000217 -0.000000639 0.000000312 41 1 0.000000170 -0.000000483 0.000000244 42 1 0.000000609 -0.000000902 0.000000608 43 1 -0.000000126 -0.000001073 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 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 0.000000212 RMS 0.000000043 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 27 47 DE= 0.00D+00 DEPred=-1.89D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00059 0.00232 0.00249 0.00332 0.00948 Eigenvalues --- 0.01216 0.01522 0.01526 0.01592 0.01816 Eigenvalues --- 0.01859 0.01926 0.01952 0.02033 0.02110 Eigenvalues --- 0.02123 0.02170 0.02183 0.02189 0.02214 Eigenvalues --- 0.02217 0.02234 0.02243 0.02270 0.02405 Eigenvalues --- 0.02455 0.02534 0.02569 0.02613 0.02661 Eigenvalues --- 0.02896 0.03644 0.04114 0.05363 0.05618 Eigenvalues --- 0.05718 0.05890 0.06481 0.06585 0.07535 Eigenvalues --- 0.07858 0.08546 0.09208 0.10146 0.12658 Eigenvalues --- 0.13067 0.14520 0.15828 0.15887 0.15944 Eigenvalues --- 0.15997 0.16003 0.16014 0.16018 0.16114 Eigenvalues --- 0.16624 0.17814 0.19856 0.20317 0.21255 Eigenvalues --- 0.22013 0.22385 0.22864 0.22918 0.23965 Eigenvalues --- 0.24152 0.24300 0.24376 0.24496 0.24994 Eigenvalues --- 0.25148 0.25831 0.25942 0.26922 0.27710 Eigenvalues --- 0.29248 0.30022 0.30828 0.32068 0.32485 Eigenvalues --- 0.33296 0.34154 0.34423 0.34985 0.35072 Eigenvalues --- 0.35297 0.35345 0.35413 0.35456 0.35475 Eigenvalues --- 0.35484 0.35635 0.35698 0.35826 0.35948 Eigenvalues --- 0.35986 0.36318 0.36994 0.40610 0.42410 Eigenvalues --- 0.42761 0.44023 0.44194 0.46044 0.46346 Eigenvalues --- 0.46971 0.48065 0.48342 0.49153 0.49859 Eigenvalues --- 0.50696 0.51545 0.52287 0.53008 0.53580 Eigenvalues --- 0.54649 0.56446 0.57044 0.59011 0.60990 Eigenvalues --- 0.65111 0.67909 1.37706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.09804339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32708 0.67292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 0.00000 2.04819 R47 2.04567 0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 0.00000 -0.00000 0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 0.00000 0.00000 2.08083 A30 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11431 A43 2.10717 0.00000 -0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 -0.00000 0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 0.00000 2.08862 A60 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 -0.00000 0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00000 2.95563 D8 -0.00823 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 0.00000 -3.12968 D19 0.00973 0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 0.00000 0.00000 -0.00000 -0.00000 -3.02772 D22 1.18530 0.00000 0.00000 -0.00000 -0.00000 1.18530 D23 2.25165 0.00000 0.00000 -0.00000 -0.00000 2.25165 D24 0.09529 0.00000 0.00000 -0.00000 -0.00000 0.09529 D25 -1.97487 0.00000 0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 0.00000 0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85795 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 -0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 -0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 -0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07712 0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 0.00000 0.00000 2.69313 D73 2.76420 0.00000 -0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09333 -0.00000 0.00000 -0.00001 -0.00001 -0.09333 D76 3.02134 0.00000 0.00000 -0.00001 -0.00001 3.02134 D77 1.24515 -0.00000 0.00000 -0.00001 -0.00000 1.24514 D78 -1.92337 0.00000 0.00000 -0.00001 -0.00000 -1.92338 D79 -2.68965 -0.00000 0.00000 -0.00001 -0.00000 -2.68966 D80 0.42501 0.00000 0.00000 -0.00001 -0.00000 0.42501 D81 0.00549 0.00000 -0.00000 0.00000 0.00000 0.00549 D82 -3.13558 -0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14028 0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D85 -3.13931 -0.00000 -0.00000 -0.00000 -0.00001 -3.13932 D86 0.00228 -0.00000 -0.00000 -0.00000 -0.00001 0.00227 D87 0.00174 -0.00000 -0.00000 -0.00000 -0.00001 0.00173 D88 -3.13986 -0.00000 -0.00000 -0.00001 -0.00001 -3.13987 D89 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14153 -0.00000 -0.00000 0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.402085D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728857 5.277927 7.316790 2 9 0 -1.125667 7.880314 3.771379 3 9 0 3.832366 9.717971 3.954477 4 8 0 3.138748 5.678176 4.877469 5 1 0 3.377164 5.429821 3.958306 6 7 0 5.322733 7.403093 0.970478 7 7 0 4.498318 5.999975 2.520852 8 7 0 4.998405 7.112428 3.111060 9 7 0 2.015990 7.547904 8.471431 10 7 0 -0.444567 9.372469 15.439496 11 6 0 4.713132 6.224594 1.238922 12 6 0 5.480125 7.934854 2.169656 13 6 0 4.933349 7.261394 4.555585 14 6 0 3.529280 6.988483 5.058573 15 6 0 2.380150 8.045000 4.919172 16 6 0 1.043549 7.521094 4.564360 17 6 0 0.089436 8.349164 4.105273 18 6 0 0.282141 9.779897 4.196187 19 6 0 1.557724 10.217351 4.183373 20 6 0 2.589041 9.396520 4.382475 21 6 0 3.037548 7.616460 6.290601 22 6 0 2.288298 6.928975 7.362207 23 6 0 1.086627 5.483346 8.893709 24 6 0 1.331612 6.744128 9.356562 25 6 0 0.942204 7.293465 10.668429 26 6 0 0.248434 6.521604 11.607190 27 6 0 -0.110373 7.050907 12.833829 28 6 0 0.222763 8.373319 13.143676 29 6 0 0.915627 9.154601 12.215038 30 6 0 1.269319 8.614589 10.990484 31 6 0 -0.146567 8.926237 14.413886 32 1 0 4.420051 5.514107 0.479336 33 1 0 5.925479 8.891633 2.398539 34 1 0 0.837037 6.467191 4.690629 35 1 0 -0.579591 10.399874 4.437296 36 1 0 3.644154 8.421698 6.691004 37 1 0 0.575998 4.668835 9.384845 38 1 0 -0.017393 5.494973 11.384259 39 1 0 -0.647613 6.444900 13.553953 40 1 0 1.173646 10.179468 12.455480 41 1 0 1.805931 9.213394 10.265686 42 1 0 5.276787 8.258765 4.810328 43 1 0 5.594749 6.525104 5.018722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243154 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845747 4.925249 4.201543 0.000000 5 H 3.744249 5.129848 4.312244 0.981520 0.000000 6 N 7.596575 7.046605 4.060062 4.796844 4.075065 7 N 5.585005 6.060420 4.040082 2.739640 1.910062 8 N 5.634137 6.207247 2.976551 2.938640 2.485440 9 N 2.562897 5.663126 5.330224 4.203931 5.167917 10 N 9.352401 11.782842 12.260391 11.749228 12.726658 11 C 6.836853 6.576194 4.511505 4.002035 3.132336 12 C 6.901033 6.797424 3.013337 4.231654 3.727855 13 C 4.671955 6.140823 2.758308 2.414702 2.476513 14 C 3.356645 4.911288 2.959898 1.379209 1.913936 15 C 3.718796 3.692600 2.416279 2.485773 2.959131 16 C 3.616257 2.337382 3.602184 2.807889 3.191627 17 C 4.736458 1.344537 3.988220 4.126592 4.399240 18 C 5.665587 2.402249 3.558983 5.044647 5.344054 19 C 5.851965 3.582187 2.340037 4.856492 5.126544 20 C 5.129613 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743845 5.045220 4.666398 2.908898 3.875517 23 C 1.715031 6.072723 7.061668 4.514348 5.441289 24 C 2.543270 6.206723 6.654325 4.946137 5.920545 25 C 3.989323 7.224249 7.701196 6.400717 7.377529 26 C 4.705945 8.070575 9.034675 7.372546 8.335848 27 C 6.079798 9.156786 10.074786 8.703151 9.672938 28 C 6.767746 9.481628 9.963870 9.170439 10.148175 29 C 6.299427 8.779867 8.778475 8.418297 9.386521 30 C 4.984027 7.641374 7.569152 7.034646 8.002330 31 C 8.197326 10.738507 11.218645 10.596530 11.574141 32 H 7.351808 6.869605 5.485841 4.583910 3.632899 33 H 7.406734 7.254386 2.735854 4.923137 4.572846 34 H 3.017683 2.587305 4.481237 2.440353 2.839837 35 H 6.313063 2.662673 4.490376 6.026129 6.370774 36 H 3.734068 5.618585 3.033864 3.327350 4.060818 37 H 2.444776 6.687321 8.098556 5.282319 6.154101 38 H 4.431794 8.054444 9.373154 7.234162 8.165294 39 H 6.775813 9.898874 11.087522 9.497672 10.454934 40 H 7.123166 9.272893 8.919015 9.030476 9.980811 41 H 4.918316 7.248957 6.647736 6.580809 7.521119 42 H 5.268354 6.497234 2.224436 3.351889 3.512468 43 H 4.667085 6.968245 3.799080 2.601765 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198770 6.630794 6.149636 0.000000 10 N 15.700085 14.237176 13.664701 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603334 13 C 3.608974 2.433222 1.453643 4.891515 12.322261 14 C 4.483402 2.890711 2.442641 3.774997 11.368307 15 C 4.966188 3.797459 3.315753 3.605311 10.973533 16 C 5.589395 4.292453 4.233199 4.026359 11.131516 17 C 6.173280 5.240927 5.159065 4.839108 11.392845 18 C 6.439097 5.905142 5.525942 5.125011 11.274133 19 C 5.693684 5.403455 4.756962 5.071824 11.464000 20 C 4.805055 4.318274 3.555082 4.523862 11.465647 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247057 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860398 25 C 10.641959 8.983433 8.579007 2.458567 5.385952 26 C 11.818002 10.044658 9.751693 3.743064 4.826412 27 C 13.053037 11.344689 10.983425 4.878416 3.505828 28 C 13.233964 11.694337 11.182576 5.072164 2.591219 29 C 12.203708 10.805766 10.184398 4.219818 3.506383 30 C 10.876507 9.433838 8.845784 2.835659 4.827576 31 C 14.593095 13.098939 12.550478 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197465 33 H 2.149049 3.226985 2.129020 7.346410 14.521544 34 H 5.902279 4.281495 4.497593 4.105160 11.208090 35 H 7.472413 6.986918 6.609103 5.580773 11.050891 36 H 6.048108 4.897398 4.045267 2.565999 9.703489 37 H 10.040380 8.016915 8.055384 3.346183 7.734631 38 H 11.857685 9.960253 9.809190 4.102894 5.626935 39 H 13.960910 12.182277 11.890211 5.843237 3.488146 40 H 12.523116 11.279115 10.552426 4.848434 3.489157 41 H 10.101781 8.806671 8.111388 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953968 12.122435 43 H 4.151282 2.777999 2.083207 5.076892 12.376322 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722386 4.145095 2.695377 1.567214 0.000000 16 C 5.119111 5.058558 3.898470 2.589745 1.478807 17 C 5.840235 5.742629 4.984929 3.820047 2.449963 18 C 6.404630 5.876227 5.301486 4.368021 2.816774 19 C 5.879499 4.964884 4.502340 3.883117 2.436574 20 C 4.945180 3.923187 3.175611 2.672040 1.469110 21 C 5.501303 4.801014 2.594304 1.467668 1.580074 22 C 6.623488 6.177551 3.870907 2.617309 2.687446 23 C 8.502750 8.397952 6.064490 4.789599 4.902266 24 C 8.809125 8.383293 6.024073 4.833443 4.741533 25 C 10.211659 9.655736 7.300488 6.185181 5.973813 26 C 11.292597 10.882780 8.498285 7.339367 7.182934 27 C 12.585344 12.073094 9.696017 8.585195 8.356597 28 C 12.903628 12.176257 9.858058 8.844192 8.509089 29 C 11.978361 11.100996 8.854012 7.920748 7.523677 30 C 10.614372 9.797955 7.527561 6.552802 6.198323 31 C 14.300183 13.511612 11.214425 10.236631 9.864607 32 H 1.080583 3.137030 4.464561 4.892512 5.502614 33 H 3.150809 1.079886 2.880078 4.054569 4.431675 34 H 5.195888 5.483393 4.174777 2.766820 2.218762 35 H 7.461601 6.923776 6.344806 5.376467 3.812834 36 H 5.974545 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002116 5.728811 5.881810 38 H 11.217757 11.003845 8.617474 7.404307 7.351748 39 H 13.433023 13.014274 10.620001 9.482268 9.289086 40 H 12.408875 11.374630 9.222735 8.393189 7.925121 41 H 9.943199 8.982208 6.796785 5.918968 5.502734 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892871 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659907 2.647775 22 C 3.118966 4.178462 4.709151 4.631645 3.880467 23 C 4.785136 5.668899 6.416717 6.694774 6.158036 24 C 4.863317 5.629847 6.078384 6.235086 5.775626 25 C 6.109152 6.701994 6.964764 7.140302 6.829943 26 C 7.157698 7.722954 8.095713 8.395585 8.120350 27 C 8.362818 8.826838 9.066989 9.361586 9.176825 28 C 8.660522 9.039419 9.057568 9.244977 9.132626 29 C 7.824166 8.191435 8.068102 8.127076 8.012982 30 C 6.522405 6.990615 6.963830 6.999199 6.783720 31 C 10.020177 10.327449 10.262255 10.451554 10.408358 32 H 5.667115 6.319747 7.009583 6.635760 5.801744 33 H 5.513837 6.104639 5.988975 4.901066 3.914426 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088618 2.160071 3.324148 36 H 3.478052 4.396281 4.401357 3.723678 2.718979 37 H 5.620593 6.454103 7.289134 7.668450 7.171266 38 H 7.193176 7.819300 8.373689 8.754119 8.428555 39 H 9.210374 9.666799 9.977696 10.339374 10.163857 40 H 8.327883 8.616929 8.316871 8.281105 8.233453 41 H 5.995850 6.453211 6.283444 6.169608 5.937925 42 H 4.304063 5.235827 5.257138 4.249772 2.949834 43 H 4.681011 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702905 4.228453 32 H 6.332615 7.343033 9.050654 9.479270 10.912339 33 H 5.011423 6.459034 8.787386 8.609848 9.786636 34 H 2.953468 3.075179 4.323901 4.700237 6.035551 35 H 4.926035 5.369081 6.841648 6.419997 7.126896 36 H 1.084759 2.125342 4.475127 3.907338 4.938962 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475677 6.206995 7.351038 43 H 3.057452 4.072794 6.035225 6.085981 7.359058 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452618 3.717733 32 H 11.926717 13.248396 13.644700 12.777359 11.402822 33 H 11.074527 12.194878 12.175697 11.024129 9.776405 34 H 6.941774 8.218881 8.687040 7.990312 6.669810 35 H 8.193533 9.051934 8.975063 8.017459 7.039175 36 H 6.269781 7.328699 7.303782 6.204591 4.915544 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631303 9.739455 9.746845 8.640137 7.374330 43 H 8.484751 9.690241 9.914081 8.977494 7.664022 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462522 4.166214 0.000000 34 H 10.077505 5.610824 6.084721 0.000000 35 H 10.094130 8.033218 6.981924 4.187721 0.000000 36 H 8.617832 6.902241 4.883702 3.962512 5.180001 37 H 6.628636 9.736495 9.759992 5.033676 7.658880 38 H 4.579181 11.773216 11.295937 6.817620 8.522582 39 H 2.673493 14.053228 13.177075 8.986834 9.937801 40 H 2.673744 13.256423 11.197343 8.613200 8.210584 41 H 4.593721 10.783830 8.886293 6.289804 6.408477 42 H 11.049281 5.198523 2.576441 4.789096 6.246652 43 H 11.269305 4.796672 3.546154 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633195 2.243272 0.000000 39 H 8.332290 4.693942 2.450941 0.000000 40 H 6.513243 6.336644 4.950816 4.297746 0.000000 41 H 4.096851 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477381 8.881636 10.716324 8.886687 43 H 3.193496 6.906274 8.548529 10.574671 9.391799 41 42 43 41 H 0.000000 42 H 6.535984 0.000000 43 H 7.008043 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200913 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3196821639 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2531. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2749 1313. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2227 2134. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 4 cycles NFock= 4 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 -0.000001047 0.000000080 -0.000000480 2 9 0.000000711 0.000001950 -0.000000434 3 9 0.000001332 -0.000000148 0.000000671 4 8 -0.000000460 -0.000000029 -0.000000247 5 1 -0.000000426 0.000000043 -0.000000174 6 7 0.000000884 -0.000000171 0.000000352 7 7 0.000000084 -0.000000062 0.000000086 8 7 0.000000362 -0.000000493 0.000000314 9 7 -0.000000277 -0.000000221 -0.000000015 10 7 -0.000000578 -0.000000567 -0.000000223 11 6 0.000000302 -0.000000071 0.000000237 12 6 0.000000884 -0.000000544 0.000000711 13 6 0.000000223 -0.000000701 0.000000342 14 6 0.000000018 -0.000000267 0.000000104 15 6 0.000000667 0.000000323 0.000000131 16 6 0.000000259 0.000000919 -0.000000219 17 6 0.000000617 0.000001450 -0.000000255 18 6 0.000001366 0.000001231 0.000000127 19 6 0.000001462 0.000000733 0.000000398 20 6 0.000001144 0.000000345 0.000000366 21 6 0.000000138 -0.000000264 0.000000201 22 6 -0.000000319 -0.000000130 -0.000000122 23 6 -0.000001145 0.000000115 -0.000000567 24 6 -0.000000762 -0.000000143 -0.000000270 25 6 -0.000000711 -0.000000182 -0.000000246 26 6 -0.000001147 -0.000000077 -0.000000542 27 6 -0.000001158 -0.000000202 -0.000000460 28 6 -0.000000667 -0.000000389 -0.000000190 29 6 -0.000000171 -0.000000411 0.000000054 30 6 -0.000000240 -0.000000441 0.000000016 31 6 -0.000000695 -0.000000322 0.000000125 32 1 0.000000161 0.000000261 -0.000000053 33 1 0.000001251 -0.000000691 0.000000835 34 1 -0.000000117 0.000000886 -0.000000418 35 1 0.000001581 0.000001579 0.000000092 36 1 0.000000369 -0.000000557 0.000000388 37 1 -0.000001596 0.000000203 -0.000000802 38 1 -0.000001567 0.000000072 -0.000000727 39 1 -0.000001521 -0.000000073 -0.000000644 40 1 0.000000180 -0.000000611 0.000000325 41 1 0.000000133 -0.000000464 0.000000239 42 1 0.000000606 -0.000000892 0.000000620 43 1 -0.000000132 -0.000001065 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001950 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 0.000000158 RMS 0.000000027 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 27 48 DE= 8.19D-12 DEPred=-5.40D-12 R=-1.52D+00 Trust test=-1.52D+00 RLast= 2.47D-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 -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 --- 0.00066 0.00195 0.00229 0.00376 0.00933 Eigenvalues --- 0.01246 0.01515 0.01522 0.01595 0.01818 Eigenvalues --- 0.01860 0.01927 0.01951 0.02032 0.02110 Eigenvalues --- 0.02123 0.02159 0.02170 0.02183 0.02213 Eigenvalues --- 0.02217 0.02234 0.02243 0.02266 0.02405 Eigenvalues --- 0.02447 0.02533 0.02572 0.02605 0.02661 Eigenvalues --- 0.02858 0.03653 0.04072 0.05354 0.05612 Eigenvalues --- 0.05722 0.05880 0.06503 0.06564 0.07543 Eigenvalues --- 0.07853 0.08592 0.09198 0.10188 0.12709 Eigenvalues --- 0.13048 0.14448 0.15853 0.15895 0.15941 Eigenvalues --- 0.15997 0.16004 0.16013 0.16021 0.16120 Eigenvalues --- 0.16680 0.17756 0.19880 0.20306 0.21224 Eigenvalues --- 0.22022 0.22396 0.22844 0.22910 0.23965 Eigenvalues --- 0.24163 0.24307 0.24398 0.24521 0.24993 Eigenvalues --- 0.25157 0.25808 0.25947 0.26889 0.27883 Eigenvalues --- 0.29273 0.30009 0.30763 0.32040 0.32413 Eigenvalues --- 0.33293 0.34158 0.34432 0.34989 0.35072 Eigenvalues --- 0.35292 0.35343 0.35405 0.35459 0.35477 Eigenvalues --- 0.35515 0.35649 0.35711 0.35821 0.35949 Eigenvalues --- 0.35985 0.36331 0.36946 0.40593 0.42380 Eigenvalues --- 0.42763 0.43954 0.44207 0.46039 0.46440 Eigenvalues --- 0.46967 0.48030 0.48324 0.49266 0.49912 Eigenvalues --- 0.50773 0.51650 0.52248 0.52909 0.53530 Eigenvalues --- 0.54728 0.56452 0.57036 0.59075 0.61023 Eigenvalues --- 0.65099 0.67842 1.37753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-8.30932907D-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: 0.73386 0.26614 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 -0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95563 0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02772 -0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18530 -0.00000 0.00000 0.00000 0.00000 1.18530 D23 2.25165 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97487 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 -0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 -0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03862 D40 -2.56382 -0.00000 -0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07712 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56587 D61 2.31373 -0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 -0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09333 0.00000 0.00000 0.00001 0.00001 -0.09332 D76 3.02134 0.00000 0.00000 0.00001 0.00001 3.02135 D77 1.24514 0.00000 0.00000 0.00001 0.00001 1.24515 D78 -1.92338 0.00000 0.00000 0.00001 0.00001 -1.92337 D79 -2.68966 0.00000 0.00000 0.00001 0.00001 -2.68965 D80 0.42501 0.00000 0.00000 0.00001 0.00001 0.42502 D81 0.00549 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13932 0.00000 0.00000 -0.00000 0.00000 -3.13931 D86 0.00227 0.00000 0.00000 -0.00000 0.00000 0.00227 D87 0.00173 0.00000 0.00000 -0.00000 0.00000 0.00173 D88 -3.13987 0.00000 0.00000 -0.00000 0.00000 -3.13986 D89 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000055 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.541786D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728874 5.277920 7.316794 2 9 0 -1.125669 7.880325 3.771403 3 9 0 3.832369 9.717969 3.954474 4 8 0 3.138748 5.678174 4.877466 5 1 0 3.377162 5.429821 3.958302 6 7 0 5.322726 7.403092 0.970471 7 7 0 4.498311 5.999975 2.520846 8 7 0 4.998402 7.112426 3.111054 9 7 0 2.015996 7.547902 8.471431 10 7 0 -0.444591 9.372477 15.439482 11 6 0 4.713123 6.224594 1.238915 12 6 0 5.480122 7.934852 2.169650 13 6 0 4.933351 7.261391 4.555579 14 6 0 3.529283 6.988480 5.058571 15 6 0 2.380155 8.044999 4.919176 16 6 0 1.043551 7.521097 4.564370 17 6 0 0.089437 8.349171 4.105291 18 6 0 0.282146 9.779903 4.196209 19 6 0 1.557729 10.217354 4.183387 20 6 0 2.589046 9.396520 4.382481 21 6 0 3.037556 7.616456 6.290602 22 6 0 2.288308 6.928971 7.362208 23 6 0 1.086641 5.483340 8.893712 24 6 0 1.331619 6.744125 9.356563 25 6 0 0.942205 7.293464 10.668427 26 6 0 0.248438 6.521602 11.607189 27 6 0 -0.110375 7.050908 12.833825 28 6 0 0.222752 8.373323 13.143669 29 6 0 0.915614 9.154605 12.215029 30 6 0 1.269312 8.614591 10.990478 31 6 0 -0.146585 8.926242 14.413875 32 1 0 4.420038 5.514109 0.479329 33 1 0 5.925478 8.891630 2.398532 34 1 0 0.837038 6.467195 4.690637 35 1 0 -0.579583 10.399882 4.437325 36 1 0 3.644166 8.421692 6.691005 37 1 0 0.576015 4.668828 9.384850 38 1 0 -0.017382 5.494968 11.384261 39 1 0 -0.647613 6.444899 13.553950 40 1 0 1.173626 10.179474 12.455468 41 1 0 1.805922 9.213397 10.265679 42 1 0 5.276791 8.258760 4.810322 43 1 0 5.594751 6.525098 5.018714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243160 0.000000 3 F 5.953481 5.290803 0.000000 4 O 2.845747 4.925250 4.201544 0.000000 5 H 3.744249 5.129852 4.312244 0.981520 0.000000 6 N 7.596575 7.046613 4.060061 4.796844 4.075065 7 N 5.585004 6.060426 4.040081 2.739640 1.910061 8 N 5.634135 6.207252 2.976550 2.938640 2.485440 9 N 2.562897 5.663111 5.330226 4.203932 5.167918 10 N 9.352401 11.782804 12.260390 11.749229 12.726658 11 C 6.836853 6.576202 4.511503 4.002035 3.132335 12 C 6.901032 6.797430 3.013336 4.231654 3.727854 13 C 4.671952 6.140825 2.758309 2.414702 2.476512 14 C 3.356645 4.911289 2.959899 1.379209 1.913936 15 C 3.718800 3.692600 2.416279 2.485773 2.959132 16 C 3.616262 2.337382 3.602184 2.807890 3.191629 17 C 4.736464 1.344537 3.988220 4.126593 4.399244 18 C 5.665592 2.402249 3.558983 5.044647 5.344056 19 C 5.851969 3.582187 2.340037 4.856492 5.126546 20 C 5.129616 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873236 3.241231 2.400861 3.215016 22 C 1.743846 5.045215 4.666400 2.908898 3.875517 23 C 1.715031 6.072718 7.061670 4.514348 5.441289 24 C 2.543270 6.206708 6.654327 4.946138 5.920546 25 C 3.989323 7.224226 7.701197 6.400718 7.377530 26 C 4.705945 8.070554 9.034676 7.372546 8.335848 27 C 6.079799 9.156760 10.074787 8.703152 9.672939 28 C 6.767746 9.481595 9.963870 9.170440 10.148175 29 C 6.299427 8.779832 8.778475 8.418298 9.386521 30 C 4.984027 7.641343 7.569152 7.034647 8.002330 31 C 8.197326 10.738471 11.218644 10.596531 11.574142 32 H 7.351808 6.869614 5.485839 4.583910 3.632898 33 H 7.406733 7.254391 2.735854 4.923137 4.572846 34 H 3.017689 2.587305 4.481236 2.440353 2.839839 35 H 6.313066 2.662673 4.490376 6.026129 6.370777 36 H 3.734067 5.618583 3.033869 3.327350 4.060819 37 H 2.444776 6.687318 8.098559 5.282319 6.154101 38 H 4.431794 8.054429 9.373156 7.234162 8.165294 39 H 6.775813 9.898849 11.087523 9.497672 10.454934 40 H 7.123166 9.272854 8.919013 9.030478 9.980812 41 H 4.918316 7.248926 6.647735 6.580810 7.521120 42 H 5.268352 6.497234 2.224437 3.351889 3.512467 43 H 4.667080 6.968247 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149637 0.000000 10 N 15.700086 14.237178 13.664705 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339657 7.201552 14.603337 13 C 3.608974 2.433222 1.453643 4.891518 12.322268 14 C 4.483403 2.890710 2.442641 3.774998 11.368309 15 C 4.966189 3.797460 3.315753 3.605307 10.973524 16 C 5.589398 4.292456 4.233201 4.026350 11.131498 17 C 6.173287 5.240932 5.159069 4.839095 11.392815 18 C 6.439104 5.905146 5.525945 5.124997 11.274101 19 C 5.693689 5.403457 4.756964 5.071815 11.463978 20 C 4.805057 4.318275 3.555082 4.523858 11.465636 21 C 5.794076 4.354064 3.769415 2.409212 9.945400 22 C 7.091318 5.402401 5.044857 1.299078 8.870277 23 C 9.187362 7.247057 7.169026 2.303136 7.766413 24 C 9.310731 7.570253 7.251712 1.377638 6.860398 25 C 10.641960 8.983433 8.579009 2.458567 5.385952 26 C 11.818003 10.044658 9.751695 3.743064 4.826412 27 C 13.053038 11.344690 10.983427 4.878416 3.505828 28 C 13.233965 11.694339 11.182579 5.072164 2.591219 29 C 12.203710 10.805767 10.184401 4.219818 3.506383 30 C 10.876508 9.433839 8.845787 2.835659 4.827576 31 C 14.593096 13.098941 12.550482 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197463 33 H 2.149049 3.226985 2.129020 7.346412 14.521549 34 H 5.902282 4.281496 4.497594 4.105152 11.208074 35 H 7.472421 6.986923 6.609106 5.580755 11.050848 36 H 6.048109 4.897398 4.045267 2.566001 9.703493 37 H 10.040380 8.016914 8.055383 3.346183 7.734631 38 H 11.857685 9.960253 9.809190 4.102894 5.626935 39 H 13.960911 12.182277 11.890213 5.843237 3.488146 40 H 12.523118 11.279116 10.552430 4.848434 3.489157 41 H 10.101782 8.806672 8.111391 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953971 12.122443 43 H 4.151281 2.777999 2.083207 5.076896 12.376334 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612099 1.516208 0.000000 15 C 4.722387 4.145096 2.695377 1.567214 0.000000 16 C 5.119115 5.058561 3.898470 2.589745 1.478807 17 C 5.840241 5.742635 4.984930 3.820047 2.449963 18 C 6.404637 5.876233 5.301487 4.368021 2.816774 19 C 5.879503 4.964888 4.502340 3.883116 2.436574 20 C 4.945182 3.923189 3.175611 2.672040 1.469110 21 C 5.501304 4.801015 2.594303 1.467668 1.580075 22 C 6.623488 6.177551 3.870907 2.617309 2.687446 23 C 8.502750 8.397952 6.064490 4.789599 4.902267 24 C 8.809125 8.383295 6.024075 4.833443 4.741530 25 C 10.211660 9.655738 7.300491 6.185181 5.973809 26 C 11.292596 10.882782 8.498288 7.339368 7.182930 27 C 12.585344 12.073096 9.696021 8.585196 8.356592 28 C 12.903629 12.176259 9.858063 8.844193 8.509082 29 C 11.978361 11.100999 8.854019 7.920749 7.523668 30 C 10.614373 9.797958 7.527566 6.552803 6.198316 31 C 14.300183 13.511615 11.214431 10.236633 9.864599 32 H 1.080583 3.137030 4.464561 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054570 4.431675 34 H 5.195890 5.483395 4.174777 2.766820 2.218763 35 H 7.461608 6.923782 6.344805 5.376466 3.812834 36 H 5.974546 4.904121 2.751062 2.175347 2.208846 37 H 9.267811 9.315379 7.002115 5.728810 5.881811 38 H 11.217757 11.003846 8.617476 7.404307 7.351746 39 H 13.433023 13.014276 10.620004 9.482268 9.289081 40 H 12.408875 11.374634 9.222743 8.393191 7.925111 41 H 9.943200 8.982211 6.796791 5.918970 5.502726 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639134 3.742174 4.081577 3.659905 2.647775 22 C 3.118964 4.178458 4.709146 4.631643 3.880467 23 C 4.785135 5.668896 6.416713 6.694772 6.158036 24 C 4.863310 5.629835 6.078372 6.235078 5.775623 25 C 6.109140 6.701976 6.964744 7.140290 6.829938 26 C 7.157688 7.722938 8.095696 8.395574 8.120346 27 C 8.362805 8.826818 9.066968 9.361572 9.176818 28 C 8.660506 9.039393 9.057540 9.244959 9.132617 29 C 7.824149 8.191407 8.068071 8.127055 8.012972 30 C 6.522389 6.990590 6.963803 6.999180 6.783711 31 C 10.020160 10.327421 10.262225 10.451533 10.408348 32 H 5.667118 6.319754 7.009590 6.635765 5.801745 33 H 5.513840 6.104643 5.988979 4.901070 3.914428 34 H 1.081342 2.107931 3.395056 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396280 4.401355 3.723677 2.718980 37 H 5.620592 6.454101 7.289132 7.668449 7.171267 38 H 7.193170 7.819289 8.373678 8.754112 8.428553 39 H 9.210363 9.666781 9.977677 10.339362 10.163852 40 H 8.327864 8.616898 8.316836 8.281080 8.233441 41 H 5.995833 6.453184 6.283414 6.169587 5.937915 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332615 7.343033 9.050654 9.479270 10.912339 33 H 5.011424 6.459034 8.787386 8.609850 9.786639 34 H 2.953468 3.075177 4.323900 4.700231 6.035541 35 H 4.926032 5.369075 6.841642 6.419981 7.126871 36 H 1.084759 2.125343 4.475127 3.907340 4.938964 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475677 6.206997 7.351042 43 H 3.057451 4.072794 6.035224 6.085984 7.359064 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452619 3.717733 32 H 11.926716 13.248395 13.644699 12.777358 11.402821 33 H 11.074529 12.194881 12.175701 11.024134 9.776409 34 H 6.941765 8.218870 8.687026 7.990296 6.669796 35 H 8.193511 9.051905 8.975026 8.017419 7.039140 36 H 6.269783 7.328701 7.303785 6.204595 4.915548 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631307 9.739459 9.746851 8.640144 7.374336 43 H 8.484756 9.690248 9.914091 8.977505 7.664031 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462527 4.166214 0.000000 34 H 10.077489 5.610827 6.084723 0.000000 35 H 10.094090 8.033227 6.981929 4.187721 0.000000 36 H 8.617835 6.902242 4.883703 3.962511 5.179997 37 H 6.628636 9.736494 9.759992 5.033676 7.658876 38 H 4.579181 11.773216 11.295938 6.817614 8.522568 39 H 2.673493 14.053227 13.177077 8.986824 9.937774 40 H 2.673744 13.256422 11.197348 8.613182 8.210537 41 H 4.593721 10.783830 8.886297 6.289790 6.408438 42 H 11.049288 5.198523 2.576441 4.789095 6.246651 43 H 11.269316 4.796672 3.546153 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633196 2.243272 0.000000 39 H 8.332292 4.693942 2.450941 0.000000 40 H 6.513248 6.336644 4.950816 4.297747 0.000000 41 H 4.096856 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477380 8.881637 10.716328 8.886696 43 H 3.193495 6.906272 8.548532 10.574677 9.391812 41 42 43 41 H 0.000000 42 H 6.535991 0.000000 43 H 7.008054 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200917 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3199452195 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000007 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2070 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3402 2665. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001041 0.000000123 -0.000000529 2 9 0.000000568 0.000001913 -0.000000506 3 9 0.000001356 -0.000000128 0.000000679 4 8 -0.000000460 -0.000000031 -0.000000182 5 1 -0.000000424 0.000000042 -0.000000224 6 7 0.000000859 -0.000000237 0.000000522 7 7 0.000000022 -0.000000213 0.000000073 8 7 0.000000400 -0.000000444 0.000000382 9 7 -0.000000207 -0.000000258 -0.000000012 10 7 -0.000000569 -0.000000523 -0.000000091 11 6 0.000000383 0.000000044 0.000000113 12 6 0.000000879 -0.000000460 0.000000507 13 6 0.000000226 -0.000000715 0.000000404 14 6 0.000000067 -0.000000171 0.000000137 15 6 0.000000389 0.000000263 0.000000105 16 6 0.000000387 0.000000891 -0.000000153 17 6 0.000000844 0.000001375 -0.000000155 18 6 0.000001307 0.000001256 0.000000078 19 6 0.000001533 0.000000794 0.000000364 20 6 0.000001158 0.000000230 0.000000452 21 6 0.000000099 -0.000000257 0.000000141 22 6 -0.000000360 -0.000000126 -0.000000116 23 6 -0.000001216 0.000000082 -0.000000568 24 6 -0.000000726 -0.000000080 -0.000000282 25 6 -0.000000729 -0.000000185 -0.000000248 26 6 -0.000001190 -0.000000068 -0.000000524 27 6 -0.000001176 -0.000000238 -0.000000483 28 6 -0.000000629 -0.000000375 -0.000000212 29 6 -0.000000140 -0.000000438 0.000000041 30 6 -0.000000224 -0.000000401 0.000000035 31 6 -0.000000705 -0.000000372 0.000000015 32 1 0.000000173 0.000000254 -0.000000010 33 1 0.000001242 -0.000000720 0.000000840 34 1 -0.000000109 0.000000994 -0.000000418 35 1 0.000001541 0.000001599 0.000000061 36 1 0.000000370 -0.000000576 0.000000375 37 1 -0.000001601 0.000000194 -0.000000791 38 1 -0.000001583 0.000000083 -0.000000734 39 1 -0.000001530 -0.000000067 -0.000000643 40 1 0.000000208 -0.000000616 0.000000343 41 1 0.000000138 -0.000000478 0.000000253 42 1 0.000000607 -0.000000893 0.000000614 43 1 -0.000000135 -0.000001069 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 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 0.000000184 RMS 0.000000043 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 27 49 DE= -2.09D-11 DEPred=-1.54D-12 R= 1.36D+01 Trust test= 1.36D+01 RLast= 2.65D-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 -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 0.00221 0.00323 0.00355 0.00944 Eigenvalues --- 0.01209 0.01515 0.01520 0.01576 0.01820 Eigenvalues --- 0.01861 0.01928 0.01956 0.02037 0.02110 Eigenvalues --- 0.02126 0.02165 0.02171 0.02183 0.02213 Eigenvalues --- 0.02222 0.02234 0.02245 0.02265 0.02400 Eigenvalues --- 0.02451 0.02533 0.02590 0.02609 0.02669 Eigenvalues --- 0.02873 0.03647 0.04057 0.05313 0.05619 Eigenvalues --- 0.05717 0.05882 0.06522 0.06574 0.07538 Eigenvalues --- 0.07822 0.08519 0.09179 0.10094 0.12630 Eigenvalues --- 0.12980 0.14380 0.15824 0.15887 0.15943 Eigenvalues --- 0.15993 0.16003 0.16006 0.16014 0.16108 Eigenvalues --- 0.16617 0.17797 0.19699 0.20309 0.21259 Eigenvalues --- 0.22005 0.22331 0.22848 0.22913 0.23967 Eigenvalues --- 0.24138 0.24314 0.24335 0.24495 0.24992 Eigenvalues --- 0.25155 0.25798 0.25942 0.26880 0.27673 Eigenvalues --- 0.29165 0.29993 0.30702 0.32040 0.32450 Eigenvalues --- 0.33287 0.34127 0.34401 0.34982 0.35080 Eigenvalues --- 0.35285 0.35343 0.35407 0.35452 0.35473 Eigenvalues --- 0.35487 0.35634 0.35708 0.35821 0.35949 Eigenvalues --- 0.35985 0.36343 0.36951 0.40579 0.42346 Eigenvalues --- 0.42763 0.43885 0.44060 0.46039 0.46366 Eigenvalues --- 0.46969 0.48037 0.48341 0.49060 0.49870 Eigenvalues --- 0.50717 0.51440 0.52254 0.52944 0.53576 Eigenvalues --- 0.54595 0.56466 0.57064 0.59033 0.60988 Eigenvalues --- 0.65117 0.67796 1.34546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-5.21788473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.02803629D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96160 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08084 A30 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 0.00001 0.00001 3.13975 D5 -0.81310 -0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12967 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00001 -0.00001 -0.87137 D21 -3.02772 -0.00000 0.00000 -0.00001 -0.00001 -3.02773 D22 1.18530 -0.00000 0.00000 -0.00001 -0.00001 1.18529 D23 2.25165 -0.00000 0.00000 -0.00001 -0.00001 2.25164 D24 0.09529 -0.00000 0.00000 -0.00001 -0.00001 0.09528 D25 -1.97487 0.00000 0.00000 -0.00001 -0.00001 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00001 -0.00001 -3.14052 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 0.00000 -0.00001 -0.00001 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00001 -0.00001 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36107 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00001 0.00001 -2.85491 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00001 0.00001 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00001 -0.00001 0.03502 D54 3.04466 -0.00000 0.00000 -0.00001 -0.00001 3.04466 D55 -2.51650 -0.00000 0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49313 D57 1.19642 -0.00000 0.00000 -0.00001 -0.00001 1.19641 D58 -2.07712 -0.00000 0.00000 -0.00001 -0.00001 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84762 0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25823 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09332 -0.00000 0.00000 -0.00003 -0.00003 -0.09335 D76 3.02135 -0.00000 0.00000 -0.00003 -0.00003 3.02131 D77 1.24515 -0.00000 0.00000 -0.00003 -0.00003 1.24512 D78 -1.92337 -0.00000 0.00000 -0.00003 -0.00003 -1.92340 D79 -2.68965 -0.00000 0.00000 -0.00003 -0.00003 -2.68968 D80 0.42502 -0.00000 0.00000 -0.00003 -0.00003 0.42499 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.14028 -0.00000 0.00000 -0.00001 -0.00001 3.14028 D84 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13931 0.00000 0.00000 -0.00004 -0.00004 -3.13935 D86 0.00227 -0.00000 0.00000 -0.00004 -0.00004 0.00223 D87 0.00173 -0.00000 0.00000 -0.00004 -0.00004 0.00169 D88 -3.13986 -0.00000 0.00000 -0.00004 -0.00004 -3.13991 D89 -3.14139 -0.00000 0.00000 -0.00001 -0.00001 -3.14139 D90 0.00052 -0.00000 0.00000 -0.00001 -0.00001 0.00051 D91 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 -0.00000 0.00000 0.00000 0.00000 -0.00039 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000246 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.188666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728826 5.277941 7.316780 2 9 0 -1.125666 7.880273 3.771327 3 9 0 3.832347 9.717980 3.954477 4 8 0 3.138754 5.678181 4.877476 5 1 0 3.377181 5.429822 3.958318 6 7 0 5.322750 7.403095 0.970493 7 7 0 4.498346 5.999975 2.520870 8 7 0 4.998413 7.112439 3.111075 9 7 0 2.015976 7.547912 8.471430 10 7 0 -0.444504 9.372450 15.439529 11 6 0 4.713165 6.224589 1.238940 12 6 0 5.480126 7.934866 2.169669 13 6 0 4.933344 7.261413 4.555598 14 6 0 3.529273 6.988492 5.058576 15 6 0 2.380134 8.044998 4.919160 16 6 0 1.043543 7.521078 4.564337 17 6 0 0.089427 8.349136 4.105233 18 6 0 0.282118 9.779871 4.196141 19 6 0 1.557696 10.217338 4.183340 20 6 0 2.589019 9.396518 4.382460 21 6 0 3.037526 7.616472 6.290597 22 6 0 2.288276 6.928986 7.362202 23 6 0 1.086601 5.483358 8.893702 24 6 0 1.331595 6.744137 9.356560 25 6 0 0.942200 7.293469 10.668432 26 6 0 0.248391 6.521622 11.607176 27 6 0 -0.110399 7.050920 12.833822 28 6 0 0.222792 8.373312 13.143695 29 6 0 0.915694 9.154580 12.215073 30 6 0 1.269369 8.614574 10.990511 31 6 0 -0.146519 8.926223 14.413912 32 1 0 4.420099 5.514093 0.479356 33 1 0 5.925465 8.891653 2.398548 34 1 0 0.837040 6.467174 4.690609 35 1 0 -0.579624 10.399842 4.437235 36 1 0 3.644122 8.421717 6.691001 37 1 0 0.575973 4.668847 9.384839 38 1 0 -0.017481 5.495007 11.384225 39 1 0 -0.647669 6.444923 13.553933 40 1 0 1.173756 10.179432 12.455533 41 1 0 1.806010 9.213368 10.265725 42 1 0 5.276771 8.258788 4.810338 43 1 0 5.594746 6.525131 5.018745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243138 0.000000 3 F 5.953473 5.290804 0.000000 4 O 2.845750 4.925247 4.201544 0.000000 5 H 3.744251 5.129845 4.312248 0.981520 0.000000 6 N 7.596574 7.046591 4.060068 4.796842 4.075063 7 N 5.585009 6.060418 4.040092 2.739641 1.910062 8 N 5.634141 6.207241 2.976556 2.938639 2.485439 9 N 2.562897 5.663157 5.330222 4.203930 5.167917 10 N 9.352401 11.782934 12.260395 11.749226 12.726657 11 C 6.836854 6.576186 4.511515 4.002034 3.132335 12 C 6.901034 6.797410 3.013339 4.231651 3.727853 13 C 4.671962 6.140820 2.758308 2.414702 2.476512 14 C 3.356648 4.911287 2.959897 1.379209 1.913936 15 C 3.718789 3.692600 2.416279 2.485773 2.959133 16 C 3.616244 2.337382 3.602185 2.807888 3.191626 17 C 4.736444 1.344537 3.988221 4.126591 4.399239 18 C 5.665574 2.402249 3.558983 5.044646 5.344053 19 C 5.851955 3.582187 2.340037 4.856492 5.126546 20 C 5.129605 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873241 3.241224 2.400860 3.215016 22 C 1.743845 5.045229 4.666394 2.908898 3.875517 23 C 1.715031 6.072731 7.061664 4.514350 5.441290 24 C 2.543270 6.206752 6.654323 4.946137 5.920546 25 C 3.989323 7.224297 7.701194 6.400716 7.377530 26 C 4.705946 8.070595 9.034669 7.372547 8.335850 27 C 6.079799 9.156824 10.074782 8.703152 9.672939 28 C 6.767746 9.481704 9.963872 9.170438 10.148174 29 C 6.299427 8.779969 8.778481 8.418294 9.386519 30 C 4.984027 7.641467 7.569157 7.034643 8.002328 31 C 8.197326 10.738593 11.218647 10.596528 11.574141 32 H 7.351809 6.869599 5.485853 4.583910 3.632899 33 H 7.406734 7.254369 2.735850 4.923134 4.572844 34 H 3.017671 2.587304 4.481238 2.440352 2.839836 35 H 6.313049 2.662672 4.490376 6.026129 6.370774 36 H 3.734071 5.618588 3.033857 3.327350 4.060818 37 H 2.444776 6.687328 8.098552 5.282321 6.154103 38 H 4.431795 8.054426 9.373144 7.234165 8.165297 39 H 6.775814 9.898894 11.087516 9.497673 10.454936 40 H 7.123166 9.273021 8.919025 9.030472 9.980809 41 H 4.918315 7.249075 6.647746 6.580804 7.521116 42 H 5.268361 6.497232 2.224433 3.351889 3.512467 43 H 4.667097 6.968243 3.799080 2.601765 2.691059 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198768 6.630794 6.149633 0.000000 10 N 15.700082 14.237173 13.664691 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201546 14.603324 13 C 3.608974 2.433222 1.453643 4.891509 12.322243 14 C 4.483401 2.890712 2.442641 3.774996 11.368304 15 C 4.966186 3.797464 3.315754 3.605320 10.973553 16 C 5.589387 4.292455 4.233197 4.026379 11.131562 17 C 6.173270 5.240928 5.159061 4.839135 11.392915 18 C 6.439087 5.905144 5.525939 5.125037 11.274207 19 C 5.693679 5.403460 4.756962 5.071841 11.464049 20 C 4.805054 4.318281 3.555084 4.523870 11.465671 21 C 5.794073 4.354066 3.769415 2.409211 9.945399 22 C 7.091316 5.402403 5.044857 1.299078 8.870277 23 C 9.187361 7.247060 7.169027 2.303136 7.766413 24 C 9.310729 7.570254 7.251709 1.377638 6.860399 25 C 10.641958 8.983432 8.579002 2.458567 5.385952 26 C 11.818001 10.044659 9.751693 3.743064 4.826412 27 C 13.053035 11.344690 10.983422 4.878415 3.505829 28 C 13.233961 11.694335 11.182567 5.072164 2.591219 29 C 12.203705 10.805762 10.184386 4.219818 3.506383 30 C 10.876504 9.433835 8.845773 2.835658 4.827577 31 C 14.593093 13.098937 12.550469 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197470 33 H 2.149049 3.226985 2.129020 7.346403 14.521531 34 H 5.902271 4.281495 4.497590 4.105180 11.208134 35 H 7.472403 6.986920 6.609101 5.580804 11.050985 36 H 6.048107 4.897399 4.045267 2.565994 9.703479 37 H 10.040380 8.016918 8.055385 3.346183 7.734632 38 H 11.857684 9.960258 9.809194 4.102894 5.626935 39 H 13.960909 12.182279 11.890211 5.843237 3.488145 40 H 12.523113 11.279108 10.552410 4.848433 3.489157 41 H 10.101777 8.806665 8.111373 2.457097 5.644322 42 H 3.934302 3.309055 2.068598 4.953961 12.122415 43 H 4.151283 2.777996 2.083207 5.076881 12.376288 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612096 1.516208 0.000000 15 C 4.722388 4.145091 2.695378 1.567215 0.000000 16 C 5.119109 5.058550 3.898469 2.589744 1.478807 17 C 5.840230 5.742618 4.984927 3.820046 2.449963 18 C 6.404628 5.876217 5.301485 4.368021 2.816774 19 C 5.879501 4.964878 4.502340 3.883117 2.436575 20 C 4.945185 3.923184 3.175612 2.672040 1.469110 21 C 5.501304 4.801012 2.594304 1.467668 1.580075 22 C 6.623489 6.177548 3.870907 2.617309 2.687448 23 C 8.502751 8.397951 6.064491 4.789600 4.902266 24 C 8.809126 8.383290 6.024069 4.833442 4.741539 25 C 10.211660 9.655731 7.300479 6.185179 5.973824 26 C 11.292597 10.882778 8.498284 7.339368 7.182936 27 C 12.585344 12.073090 9.696012 8.585195 8.356604 28 C 12.903629 12.176249 9.858043 8.844189 8.509106 29 C 11.978361 11.100986 8.853990 7.920743 7.523702 30 C 10.614373 9.797946 7.527540 6.552798 6.198348 31 C 14.300184 13.511603 11.214408 10.236629 9.864626 32 H 1.080583 3.137030 4.464560 4.892512 5.502617 33 H 3.150809 1.079886 2.880078 4.054566 4.431667 34 H 5.195884 5.483385 4.174776 2.766820 2.218762 35 H 7.461598 6.923766 6.344806 5.376468 3.812835 36 H 5.974545 4.904118 2.751062 2.175347 2.208846 37 H 9.267813 9.315379 7.002117 5.728812 5.881810 38 H 11.217758 11.003846 8.617482 7.404309 7.351739 39 H 13.433025 13.014272 10.620000 9.482268 9.289087 40 H 12.408875 11.374617 9.222706 8.393184 7.925155 41 H 9.943199 8.982195 6.796756 5.918962 5.502769 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892870 3.180837 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639136 3.742178 4.081582 3.659908 2.647774 22 C 3.118972 4.178470 4.709157 4.631649 3.880467 23 C 4.785139 5.668904 6.416720 6.694775 6.158034 24 C 4.863334 5.629871 6.078406 6.235099 5.775631 25 C 6.109178 6.702032 6.964801 7.140326 6.829954 26 C 7.157707 7.722968 8.095725 8.395590 8.120350 27 C 8.362836 8.826866 9.067016 9.361602 9.176830 28 C 8.660561 9.039478 9.057629 9.245017 9.132645 29 C 7.824221 8.191517 8.068189 8.127136 8.013013 30 C 6.522457 6.990692 6.963910 6.999254 6.783749 31 C 10.020220 10.327515 10.262324 10.451600 10.408380 32 H 5.667115 6.319745 7.009583 6.635764 5.801750 33 H 5.513826 6.104624 5.988960 4.901054 3.914418 34 H 1.081342 2.107930 3.395055 3.852324 3.427163 35 H 3.307281 2.182486 1.088617 2.160071 3.324148 36 H 3.478054 4.396284 4.401361 3.723679 2.718978 37 H 5.620595 6.454107 7.289136 7.668450 7.171264 38 H 7.193164 7.819284 8.373671 8.754104 8.428543 39 H 9.210383 9.666813 9.977708 10.339379 10.163857 40 H 8.327952 8.617033 8.316984 8.281185 8.233495 41 H 5.995918 6.453311 6.283552 6.169686 5.937967 42 H 4.304063 5.235826 5.257138 4.249772 2.949834 43 H 4.681010 5.871119 6.284428 5.534264 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447179 6.306977 5.211568 4.269197 2.794733 29 C 6.478222 5.512495 4.953644 3.762221 2.420028 30 C 5.119744 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343035 9.050655 9.479273 10.912343 33 H 5.011419 6.459030 8.787383 8.609843 9.786628 34 H 2.953470 3.075186 4.323907 4.700255 6.035577 35 H 4.926040 5.369090 6.841653 6.420024 7.126943 36 H 1.084759 2.125341 4.475127 3.907334 4.938956 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931727 6.144068 5.894688 4.629233 3.402371 41 H 4.457393 3.725779 4.038933 2.673716 2.143444 42 H 2.760065 4.148673 6.475678 6.206990 7.351028 43 H 3.057452 4.072792 6.035226 6.085973 7.359042 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248399 13.644705 12.777364 11.402827 33 H 11.074522 12.194872 12.175686 11.024114 9.776391 34 H 6.941785 8.218901 8.687078 7.990363 6.669858 35 H 8.193550 9.051968 8.975140 8.017569 7.039275 36 H 6.269779 7.328695 7.303773 6.204577 4.915530 37 H 2.911850 4.247454 5.289310 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631301 9.739448 9.746828 8.640112 7.374307 43 H 8.484748 9.690231 9.914054 8.977454 7.663985 31 32 33 34 35 31 C 0.000000 32 H 15.055513 0.000000 33 H 13.462509 4.166214 0.000000 34 H 10.077547 5.610822 6.084711 0.000000 35 H 10.094218 8.033217 6.981909 4.187721 0.000000 36 H 8.617821 6.902242 4.883699 3.962514 5.180006 37 H 6.628637 9.736496 9.759990 5.033680 7.658883 38 H 4.579181 11.773217 11.295937 6.817610 8.522563 39 H 2.673493 14.053230 13.177071 8.986845 9.937817 40 H 2.673744 13.256430 11.197324 8.613263 8.210727 41 H 4.593722 10.783836 8.886275 6.289866 6.408609 42 H 11.049262 5.198523 2.576441 4.789095 6.246654 43 H 11.269274 4.796670 3.546157 4.769361 7.312619 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633198 2.243273 0.000000 39 H 8.332288 4.693943 2.450941 0.000000 40 H 6.513225 6.336644 4.950816 4.297746 0.000000 41 H 4.096831 4.789742 4.289798 4.949459 2.475537 42 H 2.495793 7.477382 8.881643 10.716322 8.886654 43 H 3.193496 6.906276 8.548543 10.574669 9.391746 41 42 43 41 H 0.000000 42 H 6.535951 0.000000 43 H 7.007992 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200901 0.0637569 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3188775817 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000001 -0.000008 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1500. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2222 2136. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2529 2079. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001013 0.000000151 -0.000000472 2 9 0.000000599 0.000001925 -0.000000465 3 9 0.000001249 -0.000000167 0.000000704 4 8 -0.000000479 -0.000000017 -0.000000188 5 1 -0.000000415 0.000000050 -0.000000194 6 7 0.000000848 -0.000000207 0.000000434 7 7 0.000000033 -0.000000127 0.000000062 8 7 0.000000329 -0.000000429 0.000000283 9 7 -0.000000240 -0.000000238 -0.000000092 10 7 -0.000000605 -0.000000534 -0.000000192 11 6 0.000000340 -0.000000030 0.000000164 12 6 0.000000961 -0.000000533 0.000000678 13 6 0.000000270 -0.000000713 0.000000450 14 6 -0.000000022 -0.000000328 0.000000061 15 6 0.000000623 0.000000424 0.000000088 16 6 0.000000332 0.000000891 -0.000000192 17 6 0.000000765 0.000001416 -0.000000189 18 6 0.000001307 0.000001219 0.000000104 19 6 0.000001582 0.000000715 0.000000411 20 6 0.000001189 0.000000312 0.000000311 21 6 0.000000058 -0.000000265 0.000000211 22 6 -0.000000246 -0.000000105 -0.000000122 23 6 -0.000001155 0.000000040 -0.000000511 24 6 -0.000000782 -0.000000144 -0.000000282 25 6 -0.000000709 -0.000000199 -0.000000222 26 6 -0.000001172 -0.000000083 -0.000000477 27 6 -0.000001133 -0.000000179 -0.000000478 28 6 -0.000000660 -0.000000382 -0.000000225 29 6 -0.000000192 -0.000000459 0.000000064 30 6 -0.000000229 -0.000000367 0.000000059 31 6 -0.000000657 -0.000000383 0.000000036 32 1 0.000000154 0.000000278 -0.000000039 33 1 0.000001234 -0.000000712 0.000000820 34 1 -0.000000117 0.000000946 -0.000000419 35 1 0.000001545 0.000001621 0.000000114 36 1 0.000000358 -0.000000564 0.000000374 37 1 -0.000001619 0.000000192 -0.000000794 38 1 -0.000001572 0.000000059 -0.000000730 39 1 -0.000001519 -0.000000081 -0.000000653 40 1 0.000000169 -0.000000599 0.000000310 41 1 0.000000119 -0.000000456 0.000000246 42 1 0.000000608 -0.000000894 0.000000606 43 1 -0.000000135 -0.000001043 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001925 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 0.000000121 RMS 0.000000034 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 27 50 DE= 3.23D-11 DEPred=-2.19D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 1.17D-04 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 -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 --- 0.00058 0.00203 0.00225 0.00361 0.00944 Eigenvalues --- 0.01225 0.01514 0.01529 0.01579 0.01819 Eigenvalues --- 0.01860 0.01933 0.01953 0.02030 0.02110 Eigenvalues --- 0.02124 0.02161 0.02171 0.02183 0.02213 Eigenvalues --- 0.02221 0.02234 0.02243 0.02265 0.02408 Eigenvalues --- 0.02452 0.02533 0.02588 0.02608 0.02663 Eigenvalues --- 0.02866 0.03669 0.04050 0.05310 0.05611 Eigenvalues --- 0.05718 0.05877 0.06533 0.06566 0.07546 Eigenvalues --- 0.07855 0.08551 0.09190 0.10091 0.12634 Eigenvalues --- 0.13083 0.14366 0.15841 0.15901 0.15940 Eigenvalues --- 0.15998 0.16004 0.16013 0.16016 0.16116 Eigenvalues --- 0.16645 0.17765 0.19681 0.20322 0.21231 Eigenvalues --- 0.22023 0.22409 0.22864 0.22910 0.23969 Eigenvalues --- 0.24151 0.24312 0.24383 0.24535 0.24993 Eigenvalues --- 0.25167 0.25821 0.25965 0.26958 0.27992 Eigenvalues --- 0.29253 0.29990 0.30880 0.32044 0.32417 Eigenvalues --- 0.33288 0.34172 0.34426 0.35002 0.35081 Eigenvalues --- 0.35283 0.35343 0.35407 0.35456 0.35477 Eigenvalues --- 0.35504 0.35645 0.35728 0.35822 0.35962 Eigenvalues --- 0.35987 0.36356 0.36920 0.40562 0.42364 Eigenvalues --- 0.42764 0.43837 0.44255 0.46038 0.46445 Eigenvalues --- 0.46971 0.48022 0.48327 0.49346 0.49965 Eigenvalues --- 0.50787 0.51763 0.52280 0.52982 0.53613 Eigenvalues --- 0.54706 0.56476 0.57099 0.59073 0.61004 Eigenvalues --- 0.65116 0.67740 1.35614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.75948618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44968 0.55032 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 -0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 -0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 -0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 -0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08084 -0.00000 -0.00000 0.00000 0.00000 2.08084 A30 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05394 A42 2.11431 0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 -0.00000 -0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 0.00000 2.02652 A46 2.14696 0.00000 -0.00000 0.00000 0.00000 2.14696 A47 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 0.00000 2.08862 A60 2.07429 0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13975 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 -0.00000 -0.00000 -0.00000 2.95563 D8 -0.00823 0.00000 0.00000 -0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 0.00000 -0.00000 3.13428 D18 -3.12967 0.00000 -0.00000 0.00000 -0.00000 -3.12967 D19 0.00973 -0.00000 -0.00000 0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 -0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 -0.00000 0.00000 -3.02773 D22 1.18529 0.00000 0.00000 -0.00000 0.00000 1.18529 D23 2.25164 0.00000 0.00000 -0.00000 0.00000 2.25164 D24 0.09528 0.00000 0.00001 -0.00000 0.00000 0.09528 D25 -1.97488 0.00000 0.00001 -0.00000 0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 0.00000 -3.12562 D28 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D30 1.14929 0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 0.00000 -0.54577 D36 -0.92431 0.00000 -0.00000 0.00000 0.00000 -0.92430 D37 2.85795 -0.00000 -0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 -0.00000 -0.07443 D43 0.10018 0.00000 -0.00000 0.00000 0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36107 0.00000 -0.00000 0.00000 0.00000 -2.36107 D46 0.21177 0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85491 -0.00000 -0.00000 0.00000 0.00000 -2.85491 D48 0.30109 -0.00000 -0.00000 0.00000 0.00000 0.30109 D49 -0.25974 -0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 0.00000 0.00000 2.89627 D51 2.31863 -0.00000 -0.00000 0.00000 0.00000 2.31864 D52 -0.80855 -0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00001 -0.00000 0.03501 D54 3.04466 0.00000 0.00000 -0.00000 -0.00000 3.04465 D55 -2.51650 -0.00000 0.00000 -0.00000 -0.00000 -2.51651 D56 0.49313 0.00000 0.00000 -0.00000 -0.00000 0.49313 D57 1.19641 0.00000 0.00001 -0.00001 -0.00000 1.19641 D58 -2.07713 0.00000 0.00000 -0.00001 -0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 -0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 0.00000 -2.56588 D61 2.31372 0.00000 -0.00000 0.00000 0.00000 2.31373 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25823 -0.00000 -0.00000 0.00000 0.00000 -0.25823 D72 2.69314 -0.00000 -0.00000 0.00000 0.00000 2.69314 D73 2.76420 0.00000 -0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09335 0.00000 0.00002 -0.00002 -0.00000 -0.09335 D76 3.02131 0.00000 0.00002 -0.00002 -0.00000 3.02131 D77 1.24512 0.00000 0.00002 -0.00002 -0.00000 1.24512 D78 -1.92340 0.00000 0.00002 -0.00002 -0.00000 -1.92340 D79 -2.68968 0.00000 0.00002 -0.00002 -0.00000 -2.68968 D80 0.42499 0.00000 0.00002 -0.00002 -0.00000 0.42499 D81 0.00550 -0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13935 0.00000 0.00002 0.00001 0.00003 -3.13932 D86 0.00223 0.00000 0.00002 0.00001 0.00003 0.00227 D87 0.00169 0.00000 0.00002 0.00001 0.00004 0.00173 D88 -3.13991 0.00000 0.00002 0.00001 0.00004 -3.13987 D89 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14099 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D103 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 -0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 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=-1.176894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728818 5.277942 7.316778 2 9 0 -1.125662 7.880291 3.771324 3 9 0 3.832359 9.717977 3.954484 4 8 0 3.138747 5.678180 4.877475 5 1 0 3.377172 5.429822 3.958316 6 7 0 5.322749 7.403093 0.970493 7 7 0 4.498338 5.999973 2.520868 8 7 0 4.998411 7.112433 3.111075 9 7 0 2.015977 7.547910 8.471432 10 7 0 -0.444510 9.372450 15.439527 11 6 0 4.713158 6.224589 1.238938 12 6 0 5.480129 7.934860 2.169671 13 6 0 4.933344 7.261404 4.555599 14 6 0 3.529272 6.988489 5.058576 15 6 0 2.380138 8.045000 4.919161 16 6 0 1.043544 7.521086 4.564336 17 6 0 0.089433 8.349149 4.105232 18 6 0 0.282130 9.779883 4.196141 19 6 0 1.557710 10.217345 4.183343 20 6 0 2.589029 9.396520 4.382464 21 6 0 3.037527 7.616469 6.290598 22 6 0 2.288275 6.928984 7.362202 23 6 0 1.086595 5.483358 8.893700 24 6 0 1.331594 6.744135 9.356560 25 6 0 0.942200 7.293467 10.668433 26 6 0 0.248423 6.521609 11.607191 27 6 0 -0.110369 7.050907 12.833836 28 6 0 0.222789 8.373311 13.143694 29 6 0 0.915660 9.154590 12.215058 30 6 0 1.269337 8.614584 10.990498 31 6 0 -0.146524 8.926223 14.413911 32 1 0 4.420088 5.514097 0.479353 33 1 0 5.925473 8.891644 2.398552 34 1 0 0.837036 6.467183 4.690607 35 1 0 -0.579610 10.399857 4.437234 36 1 0 3.644126 8.421712 6.691003 37 1 0 0.575961 4.668849 9.384834 38 1 0 -0.017421 5.494984 11.384252 39 1 0 -0.647614 6.444902 13.553959 40 1 0 1.173696 10.179451 12.455507 41 1 0 1.805954 9.213387 10.265701 42 1 0 5.276777 8.258777 4.810340 43 1 0 5.594743 6.525117 5.018743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243140 0.000000 3 F 5.953471 5.290804 0.000000 4 O 2.845749 4.925246 4.201544 0.000000 5 H 3.744250 5.129842 4.312248 0.981520 0.000000 6 N 7.596574 7.046587 4.060069 4.796842 4.075064 7 N 5.585009 6.060413 4.040091 2.739641 1.910063 8 N 5.634140 6.207239 2.976555 2.938640 2.485440 9 N 2.562897 5.663161 5.330220 4.203930 5.167917 10 N 9.352401 11.782931 12.260391 11.749226 12.726657 11 C 6.836854 6.576181 4.511514 4.002035 3.132336 12 C 6.901034 6.797408 3.013339 4.231652 3.727854 13 C 4.671961 6.140820 2.758307 2.414702 2.476512 14 C 3.356648 4.911287 2.959896 1.379209 1.913936 15 C 3.718790 3.692600 2.416278 2.485772 2.959132 16 C 3.616245 2.337382 3.602185 2.807888 3.191624 17 C 4.736446 1.344537 3.988221 4.126591 4.399237 18 C 5.665576 2.402248 3.558983 5.044645 5.344051 19 C 5.851957 3.582187 2.340037 4.856492 5.126544 20 C 5.129605 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873242 3.241222 2.400860 3.215016 22 C 1.743845 5.045231 4.666393 2.908897 3.875516 23 C 1.715031 6.072734 7.061662 4.514349 5.441289 24 C 2.543270 6.206757 6.654321 4.946137 5.920545 25 C 3.989323 7.224301 7.701193 6.400716 7.377529 26 C 4.705945 8.070622 9.034671 7.372545 8.335848 27 C 6.079799 9.156846 10.074783 8.703150 9.672938 28 C 6.767746 9.481704 9.963869 9.170437 10.148174 29 C 6.299427 8.779948 8.778475 8.418294 9.386519 30 C 4.984027 7.641444 7.569150 7.034643 8.002328 31 C 8.197326 10.738591 11.218644 10.596528 11.574140 32 H 7.351808 6.869592 5.485853 4.583910 3.632899 33 H 7.406734 7.254368 2.735851 4.923134 4.572845 34 H 3.017671 2.587304 4.481238 2.440352 2.839835 35 H 6.313052 2.662672 4.490376 6.026128 6.370772 36 H 3.734071 5.618588 3.033854 3.327350 4.060818 37 H 2.444776 6.687330 8.098551 5.282320 6.154102 38 H 4.431795 8.054475 9.373149 7.234162 8.165295 39 H 6.775813 9.898930 11.087519 9.497671 10.454934 40 H 7.123166 9.272984 8.919015 9.030473 9.980809 41 H 4.918316 7.249031 6.647735 6.580806 7.521117 42 H 5.268360 6.497232 2.224432 3.351889 3.512468 43 H 4.667096 6.968242 3.799079 2.601764 2.691059 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198767 6.630794 6.149632 0.000000 10 N 15.700082 14.237173 13.664692 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201546 14.603325 13 C 3.608974 2.433222 1.453643 4.891509 12.322245 14 C 4.483401 2.890712 2.442641 3.774996 11.368305 15 C 4.966185 3.797462 3.315753 3.605320 10.973552 16 C 5.589385 4.292452 4.233195 4.026380 11.131560 17 C 6.173266 5.240923 5.159058 4.839138 11.392913 18 C 6.439083 5.905139 5.525936 5.125040 11.274206 19 C 5.693676 5.403456 4.756960 5.071844 11.464048 20 C 4.805052 4.318278 3.555082 4.523870 11.465670 21 C 5.794073 4.354066 3.769415 2.409211 9.945399 22 C 7.091316 5.402403 5.044857 1.299078 8.870277 23 C 9.187360 7.247059 7.169027 2.303136 7.766413 24 C 9.310729 7.570253 7.251709 1.377638 6.860399 25 C 10.641957 8.983432 8.579002 2.458567 5.385952 26 C 11.818001 10.044657 9.751690 3.743064 4.826412 27 C 13.053035 11.344689 10.983420 4.878415 3.505829 28 C 13.233961 11.694335 11.182568 5.072164 2.591219 29 C 12.203705 10.805763 10.184389 4.219818 3.506383 30 C 10.876504 9.433836 8.845776 2.835659 4.827577 31 C 14.593092 13.098937 12.550470 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197469 33 H 2.149049 3.226986 2.129020 7.346403 14.521532 34 H 5.902271 4.281493 4.497590 4.105180 11.208131 35 H 7.472398 6.986915 6.609098 5.580809 11.050985 36 H 6.048106 4.897399 4.045267 2.565994 9.703480 37 H 10.040380 8.016917 8.055385 3.346183 7.734632 38 H 11.857684 9.960254 9.809188 4.102894 5.626936 39 H 13.960908 12.182277 11.890207 5.843237 3.488146 40 H 12.523113 11.279111 10.552415 4.848434 3.489157 41 H 10.101777 8.806668 8.111379 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953961 12.122417 43 H 4.151283 2.777996 2.083207 5.076881 12.376293 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612096 1.516208 0.000000 15 C 4.722386 4.145091 2.695378 1.567215 0.000000 16 C 5.119106 5.058549 3.898468 2.589744 1.478807 17 C 5.840225 5.742616 4.984927 3.820046 2.449962 18 C 6.404622 5.876214 5.301485 4.368021 2.816774 19 C 5.879496 4.964875 4.502340 3.883117 2.436575 20 C 4.945182 3.923183 3.175612 2.672040 1.469110 21 C 5.501303 4.801012 2.594304 1.467668 1.580075 22 C 6.623488 6.177548 3.870907 2.617309 2.687448 23 C 8.502751 8.397951 6.064491 4.789600 4.902267 24 C 8.809126 8.383290 6.024069 4.833442 4.741540 25 C 10.211660 9.655731 7.300479 6.185179 5.973825 26 C 11.292597 10.882776 8.498278 7.339366 7.182943 27 C 12.585344 12.073089 9.696008 8.585194 8.356610 28 C 12.903629 12.176249 9.858044 8.844189 8.509105 29 C 11.978360 11.100988 8.853997 7.920745 7.523696 30 C 10.614372 9.797948 7.527547 6.552799 6.198341 31 C 14.300183 13.511604 11.214410 10.236629 9.864626 32 H 1.080583 3.137030 4.464560 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054566 4.431668 34 H 5.195882 5.483385 4.174776 2.766821 2.218762 35 H 7.461592 6.923763 6.344806 5.376468 3.812835 36 H 5.974545 4.904118 2.751063 2.175347 2.208845 37 H 9.267813 9.315379 7.002117 5.728812 5.881810 38 H 11.217758 11.003843 8.617472 7.404307 7.351753 39 H 13.433024 13.014270 10.619993 9.482266 9.289096 40 H 12.408874 11.374620 9.222717 8.393185 7.925143 41 H 9.943199 8.982199 6.796769 5.918965 5.502754 42 H 4.148554 2.668223 1.085169 2.174632 2.906555 43 H 3.892870 3.180837 1.092735 2.117184 3.557197 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639137 3.742178 4.081583 3.659909 2.647774 22 C 3.118973 4.178472 4.709160 4.631651 3.880467 23 C 4.785141 5.668908 6.416724 6.694777 6.158035 24 C 4.863336 5.629874 6.078410 6.235102 5.775632 25 C 6.109179 6.702035 6.964805 7.140329 6.829954 26 C 7.157721 7.722990 8.095748 8.395607 8.120359 27 C 8.362847 8.826884 9.067036 9.361616 9.176837 28 C 8.660560 9.039478 9.057630 9.245018 9.132645 29 C 7.824208 8.191500 8.068171 8.127123 8.013004 30 C 6.522443 6.990673 6.963891 6.999240 6.783739 31 C 10.020219 10.327514 10.262324 10.451599 10.408379 32 H 5.667111 6.319738 7.009576 6.635759 5.801747 33 H 5.513826 6.104623 5.988958 4.901053 3.914418 34 H 1.081342 2.107930 3.395055 3.852324 3.427163 35 H 3.307281 2.182486 1.088618 2.160071 3.324147 36 H 3.478054 4.396284 4.401361 3.723679 2.718976 37 H 5.620595 6.454108 7.289138 7.668452 7.171264 38 H 7.193190 7.819323 8.373710 8.754132 8.428559 39 H 9.210401 9.666842 9.977738 10.339401 10.163868 40 H 8.327930 8.617002 8.316951 8.281160 8.233479 41 H 5.995891 6.453273 6.283511 6.169655 5.937948 42 H 4.304063 5.235826 5.257138 4.249773 2.949835 43 H 4.681009 5.871118 6.284428 5.534264 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332615 7.343034 9.050655 9.479272 10.912342 33 H 5.011419 6.459030 8.787383 8.609843 9.786629 34 H 2.953470 3.075187 4.323908 4.700256 6.035578 35 H 4.926041 5.369093 6.841658 6.420029 7.126949 36 H 1.084759 2.125341 4.475127 3.907334 4.938956 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148673 6.475677 6.206990 7.351028 43 H 3.057453 4.072793 6.035226 6.085973 7.359043 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248400 13.644704 12.777362 11.402825 33 H 11.074520 12.194870 12.175687 11.024117 9.776395 34 H 6.941798 8.218911 8.687076 7.990351 6.669845 35 H 8.193579 9.051993 8.975142 8.017548 7.039252 36 H 6.269776 7.328693 7.303774 6.204581 4.915534 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631296 9.739444 9.746829 8.640119 7.374314 43 H 8.484739 9.690224 9.914057 8.977466 7.663998 31 32 33 34 35 31 C 0.000000 32 H 15.055512 0.000000 33 H 13.462510 4.166214 0.000000 34 H 10.077544 5.610820 6.084712 0.000000 35 H 10.094218 8.033209 6.981908 4.187721 0.000000 36 H 8.617823 6.902241 4.883699 3.962514 5.180007 37 H 6.628637 9.736496 9.759991 5.033680 7.658887 38 H 4.579181 11.773218 11.295932 6.817635 8.522611 39 H 2.673493 14.053231 13.177068 8.986861 9.937855 40 H 2.673744 13.256427 11.197329 8.613242 8.210686 41 H 4.593721 10.783833 8.886281 6.289842 6.408561 42 H 11.049264 5.198523 2.576442 4.789096 6.246655 43 H 11.269278 4.796670 3.546157 4.769361 7.312619 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633193 2.243273 0.000000 39 H 8.332285 4.693942 2.450941 0.000000 40 H 6.513231 6.336644 4.950816 4.297747 0.000000 41 H 4.096839 4.789742 4.289799 4.949459 2.475537 42 H 2.495794 7.477382 8.881632 10.716315 8.886666 43 H 3.193498 6.906277 8.548524 10.574656 9.391766 41 42 43 41 H 0.000000 42 H 6.535966 0.000000 43 H 7.008015 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200902 0.0637569 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3189508470 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000023 0.000018 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3253. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1211 319. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001040 0.000000013 -0.000000478 2 9 0.000000626 0.000001930 -0.000000453 3 9 0.000001505 -0.000000100 0.000000584 4 8 -0.000000472 0.000000022 -0.000000226 5 1 -0.000000404 0.000000039 -0.000000188 6 7 0.000000903 -0.000000120 0.000000291 7 7 0.000000110 -0.000000022 0.000000071 8 7 0.000000322 -0.000000475 0.000000258 9 7 -0.000000342 -0.000000235 0.000000033 10 7 -0.000000633 -0.000000482 -0.000000034 11 6 0.000000243 -0.000000184 0.000000270 12 6 0.000000923 -0.000000535 0.000000849 13 6 0.000000265 -0.000000693 0.000000339 14 6 -0.000000020 -0.000000362 0.000000040 15 6 0.000000653 0.000000188 0.000000195 16 6 0.000000234 0.000000906 -0.000000219 17 6 0.000000798 0.000001441 -0.000000206 18 6 0.000001418 0.000001337 0.000000148 19 6 0.000001276 0.000000679 0.000000377 20 6 0.000001042 0.000000391 0.000000402 21 6 0.000000136 -0.000000228 0.000000112 22 6 -0.000000340 -0.000000099 -0.000000042 23 6 -0.000001123 0.000000109 -0.000000543 24 6 -0.000000725 -0.000000095 -0.000000357 25 6 -0.000000709 -0.000000202 -0.000000266 26 6 -0.000001204 -0.000000070 -0.000000501 27 6 -0.000001161 0.000000033 -0.000000409 28 6 -0.000000709 -0.000000320 -0.000000048 29 6 -0.000000234 -0.000000546 0.000000240 30 6 -0.000000203 -0.000000401 0.000000075 31 6 -0.000000537 -0.000000568 -0.000000427 32 1 0.000000168 0.000000267 -0.000000065 33 1 0.000001235 -0.000000699 0.000000818 34 1 -0.000000102 0.000000936 -0.000000421 35 1 0.000001601 0.000001565 0.000000096 36 1 0.000000400 -0.000000548 0.000000410 37 1 -0.000001600 0.000000196 -0.000000801 38 1 -0.000001630 0.000000073 -0.000000763 39 1 -0.000001562 -0.000000059 -0.000000709 40 1 0.000000237 -0.000000654 0.000000317 41 1 0.000000188 -0.000000483 0.000000255 42 1 0.000000600 -0.000000898 0.000000622 43 1 -0.000000134 -0.000001048 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 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 0.000000308 RMS 0.000000068 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 27 51 DE= -2.41D-11 DEPred=-1.18D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 7.04D-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= -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 --- 0.00046 0.00202 0.00308 0.00424 0.00965 Eigenvalues --- 0.01220 0.01517 0.01536 0.01569 0.01819 Eigenvalues --- 0.01861 0.01934 0.01950 0.02035 0.02110 Eigenvalues --- 0.02124 0.02170 0.02183 0.02203 0.02215 Eigenvalues --- 0.02222 0.02234 0.02245 0.02281 0.02407 Eigenvalues --- 0.02459 0.02537 0.02588 0.02611 0.02680 Eigenvalues --- 0.02944 0.03645 0.04074 0.05322 0.05626 Eigenvalues --- 0.05715 0.05907 0.06549 0.06596 0.07543 Eigenvalues --- 0.07832 0.08575 0.09227 0.10092 0.12558 Eigenvalues --- 0.12941 0.14453 0.15713 0.15879 0.15940 Eigenvalues --- 0.16000 0.16005 0.16014 0.16027 0.16108 Eigenvalues --- 0.16516 0.17781 0.19399 0.20379 0.21244 Eigenvalues --- 0.21948 0.22196 0.22876 0.22914 0.23968 Eigenvalues --- 0.24127 0.24308 0.24365 0.24482 0.24994 Eigenvalues --- 0.25164 0.25885 0.25948 0.26870 0.27490 Eigenvalues --- 0.29208 0.30052 0.30712 0.32034 0.32513 Eigenvalues --- 0.33306 0.34089 0.34409 0.34970 0.35090 Eigenvalues --- 0.35316 0.35345 0.35408 0.35442 0.35468 Eigenvalues --- 0.35480 0.35627 0.35715 0.35828 0.35947 Eigenvalues --- 0.35986 0.36357 0.36936 0.40611 0.42333 Eigenvalues --- 0.42767 0.43821 0.44189 0.46064 0.46336 Eigenvalues --- 0.46969 0.47904 0.48276 0.48882 0.49829 Eigenvalues --- 0.50656 0.51427 0.52313 0.53140 0.53430 Eigenvalues --- 0.54518 0.56461 0.56966 0.59034 0.60934 Eigenvalues --- 0.65121 0.67890 1.38527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.11769387D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14806 0.85194 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 -0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 -0.00000 0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08084 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05394 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 0.00000 2.02652 A46 2.14696 -0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 0.00000 1.93019 A48 1.94048 0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 0.00000 2.10881 A74 2.07633 0.00000 -0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D5 -0.81310 0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 0.00000 1.73458 D7 2.95563 0.00000 0.00000 -0.00000 0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 -0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 -0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12967 -0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 -0.00000 -0.00000 0.00000 0.00000 -3.02772 D22 1.18529 -0.00000 -0.00000 0.00000 0.00000 1.18529 D23 2.25164 -0.00000 -0.00000 0.00001 0.00001 2.25165 D24 0.09528 0.00000 -0.00000 0.00001 0.00001 0.09529 D25 -1.97488 0.00000 -0.00000 0.00001 0.00001 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14052 0.00000 -0.00000 0.00000 0.00000 -3.14051 D30 1.14929 -0.00000 -0.00000 0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54577 -0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92430 -0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 -0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07443 0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 0.00000 -0.00000 2.67303 D45 -2.36107 -0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85491 -0.00000 -0.00000 -0.00001 -0.00001 -2.85492 D48 0.30109 -0.00000 -0.00000 -0.00000 -0.00001 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89627 -0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31864 -0.00000 -0.00000 -0.00001 -0.00001 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00001 -0.80855 D53 0.03501 -0.00000 0.00000 0.00001 0.00001 0.03502 D54 3.04465 -0.00000 0.00000 0.00001 0.00001 3.04466 D55 -2.51651 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49313 -0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19641 0.00000 0.00000 0.00001 0.00001 1.19642 D58 -2.07713 0.00000 0.00000 0.00001 0.00001 -2.07713 D59 -0.21352 -0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 0.00000 0.00000 -2.56588 D61 2.31373 -0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25823 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09335 -0.00000 0.00000 0.00001 0.00002 -0.09334 D76 3.02131 0.00000 0.00000 0.00002 0.00002 3.02133 D77 1.24512 -0.00000 0.00000 0.00001 0.00001 1.24513 D78 -1.92340 0.00000 0.00000 0.00001 0.00001 -1.92338 D79 -2.68968 -0.00000 0.00000 0.00001 0.00001 -2.68966 D80 0.42499 -0.00000 0.00000 0.00001 0.00001 0.42500 D81 0.00550 0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 -0.00000 0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D85 -3.13932 -0.00000 -0.00003 0.00001 -0.00002 -3.13934 D86 0.00227 -0.00000 -0.00003 0.00001 -0.00002 0.00225 D87 0.00173 -0.00000 -0.00003 0.00001 -0.00002 0.00171 D88 -3.13987 -0.00000 -0.00003 0.00001 -0.00002 -3.13989 D89 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00051 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D93 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 -0.00000 0.00000 -0.00039 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 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 0.000095 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.092722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728852 5.277931 7.316788 2 9 0 -1.125669 7.880294 3.771368 3 9 0 3.832355 9.717975 3.954473 4 8 0 3.138753 5.678178 4.877472 5 1 0 3.377173 5.429822 3.958311 6 7 0 5.322740 7.403093 0.970481 7 7 0 4.498328 5.999976 2.520858 8 7 0 4.998407 7.112434 3.111063 9 7 0 2.015987 7.547907 8.471431 10 7 0 -0.444548 9.372463 15.439505 11 6 0 4.713145 6.224591 1.238927 12 6 0 5.480125 7.934859 2.169659 13 6 0 4.933347 7.261404 4.555588 14 6 0 3.529278 6.988487 5.058573 15 6 0 2.380144 8.044998 4.919167 16 6 0 1.043546 7.521085 4.564354 17 6 0 0.089430 8.349150 4.105264 18 6 0 0.282128 9.779884 4.196177 19 6 0 1.557709 10.217344 4.183364 20 6 0 2.589030 9.396519 4.382469 21 6 0 3.037541 7.616465 6.290599 22 6 0 2.288293 6.928978 7.362206 23 6 0 1.086623 5.483349 8.893708 24 6 0 1.331609 6.744131 9.356562 25 6 0 0.942204 7.293467 10.668429 26 6 0 0.248408 6.521615 11.607179 27 6 0 -0.110395 7.050917 12.833820 28 6 0 0.222772 8.373317 13.143681 29 6 0 0.915662 9.154590 12.215054 30 6 0 1.269348 8.614580 10.990498 31 6 0 -0.146552 8.926233 14.413893 32 1 0 4.420070 5.514101 0.479343 33 1 0 5.925473 8.891642 2.398539 34 1 0 0.837040 6.467182 4.690622 35 1 0 -0.579607 10.399858 4.437284 36 1 0 3.644142 8.421707 6.691002 37 1 0 0.575997 4.668837 9.384845 38 1 0 -0.017445 5.494993 11.384236 39 1 0 -0.647655 6.444916 13.553935 40 1 0 1.173704 10.179449 12.455506 41 1 0 1.805980 9.213378 10.265708 42 1 0 5.276779 8.258777 4.810328 43 1 0 5.594750 6.525118 5.018729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243147 0.000000 3 F 5.953476 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744249 5.129849 4.312246 0.981520 0.000000 6 N 7.596575 7.046607 4.060066 4.796844 4.075066 7 N 5.585006 6.060422 4.040086 2.739641 1.910062 8 N 5.634138 6.207247 2.976553 2.938640 2.485440 9 N 2.562897 5.663134 5.330225 4.203931 5.167917 10 N 9.352401 11.782866 12.260393 11.749227 12.726657 11 C 6.836854 6.576197 4.511509 4.002036 3.132336 12 C 6.901033 6.797424 3.013339 4.231653 3.727855 13 C 4.671957 6.140823 2.758309 2.414702 2.476512 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718794 3.692600 2.416279 2.485772 2.959132 16 C 3.616252 2.337382 3.602184 2.807889 3.191627 17 C 4.736452 1.344537 3.988220 4.126593 4.399242 18 C 5.665581 2.402249 3.558983 5.044647 5.344055 19 C 5.851961 3.582187 2.340037 4.856492 5.126546 20 C 5.129610 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743845 5.045222 4.666398 2.908897 3.875517 23 C 1.715031 6.072722 7.061667 4.514348 5.441289 24 C 2.543270 6.206728 6.654325 4.946137 5.920545 25 C 3.989323 7.224260 7.701196 6.400717 7.377529 26 C 4.705945 8.070566 9.034672 7.372546 8.335848 27 C 6.079799 9.156784 10.074784 8.703151 9.672938 28 C 6.767746 9.481647 9.963872 9.170438 10.148174 29 C 6.299427 8.779904 8.778479 8.418295 9.386520 30 C 4.984027 7.641409 7.569156 7.034644 8.002329 31 C 8.197326 10.738529 11.218646 10.596529 11.574141 32 H 7.351809 6.869609 5.485846 4.583911 3.632900 33 H 7.406734 7.254384 2.735855 4.923136 4.572846 34 H 3.017680 2.587304 4.481237 2.440353 2.839837 35 H 6.313055 2.662673 4.490376 6.026129 6.370776 36 H 3.734070 5.618585 3.033863 3.327350 4.060819 37 H 2.444776 6.687320 8.098555 5.282319 6.154101 38 H 4.431794 8.054414 9.373148 7.234163 8.165295 39 H 6.775813 9.898860 11.087518 9.497672 10.454934 40 H 7.123166 9.272944 8.919021 9.030474 9.980810 41 H 4.918316 7.249009 6.647744 6.580807 7.521118 42 H 5.268356 6.497233 2.224435 3.351889 3.512468 43 H 4.667089 6.968245 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149635 0.000000 10 N 15.700086 14.237175 13.664698 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432670 12 C 1.321201 2.197962 1.339657 7.201550 14.603332 13 C 3.608974 2.433222 1.453643 4.891513 12.322256 14 C 4.483403 2.890711 2.442641 3.774997 11.368306 15 C 4.966189 3.797460 3.315753 3.605314 10.973539 16 C 5.589395 4.292455 4.233199 4.026365 11.131530 17 C 6.173283 5.240930 5.159065 4.839115 11.392863 18 C 6.439100 5.905145 5.525943 5.125016 11.274151 19 C 5.693688 5.403458 4.756963 5.071827 11.464012 20 C 4.805057 4.318277 3.555083 4.523865 11.465654 21 C 5.794076 4.354065 3.769415 2.409212 9.945399 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247058 7.169027 2.303136 7.766413 24 C 9.310731 7.570253 7.251711 1.377638 6.860398 25 C 10.641960 8.983432 8.579006 2.458567 5.385952 26 C 11.818003 10.044658 9.751694 3.743064 4.826412 27 C 13.053037 11.344690 10.983425 4.878415 3.505828 28 C 13.233964 11.694337 11.182573 5.072164 2.591219 29 C 12.203709 10.805764 10.184393 4.219818 3.506383 30 C 10.876508 9.433837 8.845779 2.835659 4.827576 31 C 14.593096 13.098938 12.550476 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197467 33 H 2.149049 3.226985 2.129020 7.346408 14.521541 34 H 5.902278 4.281494 4.497592 4.105167 11.208105 35 H 7.472417 6.986922 6.609104 5.580777 11.050911 36 H 6.048109 4.897399 4.045267 2.565997 9.703486 37 H 10.040381 8.016916 8.055384 3.346183 7.734631 38 H 11.857686 9.960255 9.809193 4.102894 5.626935 39 H 13.960911 12.182278 11.890213 5.843237 3.488145 40 H 12.523117 11.279112 10.552419 4.848434 3.489157 41 H 10.101781 8.806668 8.111381 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953965 12.122429 43 H 4.151281 2.777998 2.083207 5.076888 12.376311 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722387 4.145095 2.695377 1.567214 0.000000 16 C 5.119113 5.058558 3.898469 2.589745 1.478807 17 C 5.840238 5.742630 4.984929 3.820047 2.449963 18 C 6.404635 5.876229 5.301486 4.368021 2.816774 19 C 5.879504 4.964886 4.502340 3.883117 2.436574 20 C 4.945184 3.923189 3.175611 2.672040 1.469110 21 C 5.501304 4.801015 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870906 2.617309 2.687447 23 C 8.502751 8.397952 6.064491 4.789599 4.902266 24 C 8.809126 8.383293 6.024072 4.833443 4.741535 25 C 10.211660 9.655735 7.300485 6.185180 5.973817 26 C 11.292597 10.882781 8.498287 7.339368 7.182931 27 C 12.585344 12.073094 9.696018 8.585195 8.356597 28 C 12.903629 12.176255 9.858053 8.844191 8.509094 29 C 11.978361 11.100993 8.854003 7.920746 7.523688 30 C 10.614373 9.797952 7.527552 6.552801 6.198335 31 C 14.300184 13.511610 11.214420 10.236631 9.864613 32 H 1.080583 3.137030 4.464561 4.892513 5.502616 33 H 3.150809 1.079886 2.880078 4.054569 4.431673 34 H 5.195887 5.483391 4.174776 2.766820 2.218763 35 H 7.461606 6.923778 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002116 5.728811 5.881810 38 H 11.217758 11.003848 8.617481 7.404308 7.351740 39 H 13.433024 13.014275 10.620004 9.482268 9.289082 40 H 12.408875 11.374626 9.222722 8.393187 7.925136 41 H 9.943200 8.982203 6.796771 5.918966 5.502752 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742175 4.081578 3.659906 2.647775 22 C 3.118968 4.178464 4.709150 4.631645 3.880467 23 C 4.785137 5.668898 6.416714 6.694772 6.158035 24 C 4.863322 5.629852 6.078386 6.235087 5.775627 25 C 6.109159 6.702002 6.964770 7.140307 6.829946 26 C 7.157694 7.722946 8.095703 8.395577 8.120346 27 C 8.362817 8.826836 9.066985 9.361582 9.176822 28 C 8.660533 9.039434 9.057582 9.244987 9.132631 29 C 7.824188 8.191465 8.068132 8.127098 8.012995 30 C 6.522427 6.990645 6.963859 6.999220 6.783733 31 C 10.020190 10.327466 10.262271 10.451565 10.408364 32 H 5.667117 6.319751 7.009589 6.635766 5.801748 33 H 5.513836 6.104638 5.988974 4.901066 3.914426 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307280 2.182487 1.088618 2.160071 3.324147 36 H 3.478053 4.396281 4.401356 3.723676 2.718978 37 H 5.620592 6.454102 7.289131 7.668448 7.171265 38 H 7.193160 7.819276 8.373663 8.754100 8.428544 39 H 9.210368 9.666788 9.977682 10.339364 10.163851 40 H 8.327913 8.616971 8.316915 8.281137 8.233472 41 H 5.995882 6.453256 6.283491 6.169643 5.937946 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702906 4.228453 32 H 6.332616 7.343035 9.050655 9.479272 10.912341 33 H 5.011422 6.459033 8.787385 8.609847 9.786635 34 H 2.953470 3.075183 4.323904 4.700244 6.035560 35 H 4.926034 5.369080 6.841644 6.419998 7.126903 36 H 1.084759 2.125342 4.475127 3.907337 4.938960 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206993 7.351035 43 H 3.057451 4.072793 6.035226 6.085979 7.359053 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248397 13.644703 12.777362 11.402825 33 H 11.074527 12.194878 12.175695 11.024125 9.776401 34 H 6.941773 8.218884 8.687053 7.990333 6.669831 35 H 8.193520 9.051927 8.975078 8.017495 7.039209 36 H 6.269782 7.328699 7.303779 6.204586 4.915538 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082522 42 H 8.631305 9.739455 9.746840 8.640127 7.374320 43 H 8.484755 9.690242 9.914073 8.977477 7.664005 31 32 33 34 35 31 C 0.000000 32 H 15.055511 0.000000 33 H 13.462519 4.166214 0.000000 34 H 10.077519 5.610824 6.084719 0.000000 35 H 10.094148 8.033225 6.981924 4.187721 0.000000 36 H 8.617829 6.902242 4.883702 3.962513 5.179998 37 H 6.628637 9.736496 9.759992 5.033678 7.658875 38 H 4.579181 11.773216 11.295939 6.817607 8.522550 39 H 2.673493 14.053228 13.177076 8.986831 9.937782 40 H 2.673744 13.256427 11.197336 8.613228 8.210637 41 H 4.593721 10.783834 8.886286 6.289835 6.408532 42 H 11.049275 5.198523 2.576441 4.789095 6.246651 43 H 11.269296 4.796671 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633199 2.243272 0.000000 39 H 8.332291 4.693942 2.450941 0.000000 40 H 6.513236 6.336644 4.950816 4.297746 0.000000 41 H 4.096842 4.789743 4.289799 4.949459 2.475537 42 H 2.495793 7.477381 8.881643 10.716327 8.886673 43 H 3.193496 6.906275 8.548542 10.574677 9.391775 41 42 43 41 H 0.000000 42 H 6.535968 0.000000 43 H 7.008018 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200909 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3194142776 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000030 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 220. 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 220. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2227 2134. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000990 0.000000124 -0.000000511 2 9 0.000000634 0.000001970 -0.000000469 3 9 0.000001309 -0.000000163 0.000000645 4 8 -0.000000471 0.000000008 -0.000000170 5 1 -0.000000417 0.000000045 -0.000000240 6 7 0.000000846 -0.000000248 0.000000588 7 7 0.000000006 -0.000000218 0.000000085 8 7 0.000000438 -0.000000469 0.000000443 9 7 -0.000000234 -0.000000197 -0.000000036 10 7 -0.000000652 -0.000000413 0.000000122 11 6 0.000000367 0.000000088 0.000000056 12 6 0.000000877 -0.000000434 0.000000429 13 6 0.000000283 -0.000000681 0.000000366 14 6 0.000000075 -0.000000297 0.000000112 15 6 0.000000415 0.000000353 0.000000169 16 6 0.000000415 0.000000846 -0.000000167 17 6 0.000000682 0.000001290 -0.000000188 18 6 0.000001268 0.000001329 0.000000091 19 6 0.000001595 0.000000771 0.000000385 20 6 0.000001225 0.000000263 0.000000449 21 6 0.000000110 -0.000000223 0.000000094 22 6 -0.000000440 -0.000000155 -0.000000124 23 6 -0.000001243 0.000000060 -0.000000588 24 6 -0.000000712 -0.000000129 -0.000000269 25 6 -0.000000724 -0.000000200 -0.000000255 26 6 -0.000001203 -0.000000103 -0.000000463 27 6 -0.000001160 -0.000000195 -0.000000468 28 6 -0.000000649 -0.000000313 -0.000000147 29 6 -0.000000208 -0.000000476 0.000000073 30 6 -0.000000214 -0.000000321 0.000000061 31 6 -0.000000599 -0.000000544 -0.000000333 32 1 0.000000162 0.000000241 -0.000000002 33 1 0.000001258 -0.000000726 0.000000848 34 1 -0.000000113 0.000000987 -0.000000412 35 1 0.000001528 0.000001585 0.000000069 36 1 0.000000402 -0.000000597 0.000000394 37 1 -0.000001582 0.000000209 -0.000000784 38 1 -0.000001548 0.000000081 -0.000000726 39 1 -0.000001504 -0.000000072 -0.000000649 40 1 0.000000188 -0.000000618 0.000000322 41 1 0.000000129 -0.000000483 0.000000240 42 1 0.000000604 -0.000000902 0.000000615 43 1 -0.000000155 -0.000001070 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001970 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 0.000000226 RMS 0.000000028 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 27 52 DE= -1.96D-11 DEPred=-2.09D-11 R= 9.34D-01 Trust test= 9.34D-01 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -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 --- 0.00068 0.00216 0.00226 0.00378 0.00950 Eigenvalues --- 0.01241 0.01514 0.01529 0.01584 0.01819 Eigenvalues --- 0.01862 0.01930 0.01956 0.02034 0.02111 Eigenvalues --- 0.02124 0.02147 0.02170 0.02183 0.02213 Eigenvalues --- 0.02219 0.02234 0.02243 0.02274 0.02411 Eigenvalues --- 0.02453 0.02534 0.02588 0.02599 0.02660 Eigenvalues --- 0.02853 0.03624 0.04062 0.05311 0.05608 Eigenvalues --- 0.05720 0.05889 0.06540 0.06583 0.07555 Eigenvalues --- 0.07808 0.08580 0.09194 0.10140 0.12631 Eigenvalues --- 0.13015 0.14451 0.15835 0.15898 0.15938 Eigenvalues --- 0.15997 0.16004 0.16015 0.16017 0.16126 Eigenvalues --- 0.16662 0.17693 0.19753 0.20366 0.21212 Eigenvalues --- 0.22015 0.22369 0.22857 0.22914 0.23972 Eigenvalues --- 0.24168 0.24322 0.24380 0.24542 0.24994 Eigenvalues --- 0.25176 0.25828 0.25974 0.26949 0.27943 Eigenvalues --- 0.29242 0.29971 0.30834 0.31981 0.32399 Eigenvalues --- 0.33295 0.34183 0.34426 0.34993 0.35070 Eigenvalues --- 0.35293 0.35344 0.35405 0.35459 0.35475 Eigenvalues --- 0.35500 0.35643 0.35721 0.35825 0.35962 Eigenvalues --- 0.35986 0.36369 0.36931 0.40608 0.42392 Eigenvalues --- 0.42765 0.43766 0.44098 0.46045 0.46408 Eigenvalues --- 0.46958 0.47995 0.48333 0.49249 0.49899 Eigenvalues --- 0.50803 0.51682 0.52319 0.52858 0.53499 Eigenvalues --- 0.54633 0.56451 0.57096 0.59114 0.60976 Eigenvalues --- 0.65102 0.67817 1.37045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.15441534D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79863 0.20137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 -0.00000 0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 -0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 -0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 -0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 0.00000 0.00000 2.10299 A31 2.10047 0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 0.00000 0.00000 -0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 -0.00000 0.00000 2.14695 A47 1.93019 0.00000 -0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 -0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 -0.00000 0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 0.00000 0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00000 -3.02773 D22 1.18529 -0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 -0.00000 -0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 -0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 0.00000 -0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 0.00000 0.00000 -0.00000 0.00000 1.54945 D39 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 -0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 -0.00000 0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 0.00000 -0.00000 0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 0.00000 0.00000 2.92332 D67 -2.84762 -0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09334 0.00000 -0.00000 -0.00000 -0.00001 -0.09334 D76 3.02133 -0.00000 -0.00000 -0.00000 -0.00001 3.02132 D77 1.24513 0.00000 -0.00000 -0.00000 -0.00000 1.24513 D78 -1.92338 -0.00000 -0.00000 -0.00000 -0.00001 -1.92339 D79 -2.68966 0.00000 -0.00000 -0.00000 -0.00000 -2.68967 D80 0.42500 -0.00000 -0.00000 -0.00000 -0.00001 0.42500 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D86 0.00225 0.00000 0.00000 -0.00000 0.00000 0.00225 D87 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D88 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000008 0.000004 NO Predicted change in Energy=-1.671583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728838 5.277935 7.316784 2 9 0 -1.125668 7.880291 3.771351 3 9 0 3.832354 9.717976 3.954474 4 8 0 3.138751 5.678179 4.877473 5 1 0 3.377174 5.429822 3.958313 6 7 0 5.322745 7.403093 0.970486 7 7 0 4.498334 5.999975 2.520863 8 7 0 4.998409 7.112434 3.111068 9 7 0 2.015982 7.547909 8.471431 10 7 0 -0.444531 9.372457 15.439515 11 6 0 4.713153 6.224590 1.238932 12 6 0 5.480127 7.934860 2.169663 13 6 0 4.933346 7.261406 4.555593 14 6 0 3.529276 6.988489 5.058574 15 6 0 2.380141 8.044999 4.919165 16 6 0 1.043545 7.521085 4.564347 17 6 0 0.089430 8.349148 4.105252 18 6 0 0.282127 9.779883 4.196163 19 6 0 1.557707 10.217344 4.183355 20 6 0 2.589028 9.396519 4.382466 21 6 0 3.037535 7.616468 6.290598 22 6 0 2.288285 6.928981 7.362204 23 6 0 1.086612 5.483353 8.893704 24 6 0 1.331602 6.744133 9.356561 25 6 0 0.942202 7.293467 10.668430 26 6 0 0.248410 6.521614 11.607182 27 6 0 -0.110388 7.050915 12.833825 28 6 0 0.222780 8.373315 13.143687 29 6 0 0.915666 9.154589 12.215058 30 6 0 1.269348 8.614581 10.990500 31 6 0 -0.146539 8.926228 14.413901 32 1 0 4.420081 5.514097 0.479348 33 1 0 5.925472 8.891644 2.398544 34 1 0 0.837038 6.467181 4.690617 35 1 0 -0.579610 10.399856 4.437264 36 1 0 3.644135 8.421709 6.691002 37 1 0 0.575983 4.668842 9.384841 38 1 0 -0.017443 5.494993 11.384239 39 1 0 -0.647645 6.444913 13.553941 40 1 0 1.173709 10.179447 12.455511 41 1 0 1.805977 9.213380 10.265708 42 1 0 5.276777 8.258779 4.810333 43 1 0 5.594747 6.525120 5.018735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243143 0.000000 3 F 5.953475 5.290803 0.000000 4 O 2.845749 4.925248 4.201544 0.000000 5 H 3.744250 5.129848 4.312246 0.981520 0.000000 6 N 7.596575 7.046601 4.060066 4.796843 4.075065 7 N 5.585008 6.060421 4.040087 2.739641 1.910062 8 N 5.634139 6.207245 2.976553 2.938640 2.485440 9 N 2.562897 5.663143 5.330225 4.203931 5.167917 10 N 9.352401 11.782892 12.260395 11.749227 12.726657 11 C 6.836854 6.576193 4.511510 4.002035 3.132336 12 C 6.901034 6.797419 3.013338 4.231653 3.727854 13 C 4.671959 6.140822 2.758308 2.414702 2.476512 14 C 3.356647 4.911288 2.959898 1.379209 1.913936 15 C 3.718792 3.692600 2.416279 2.485772 2.959132 16 C 3.616249 2.337382 3.602184 2.807889 3.191627 17 C 4.736449 1.344537 3.988221 4.126592 4.399241 18 C 5.665578 2.402249 3.558983 5.044646 5.344054 19 C 5.851958 3.582187 2.340037 4.856492 5.126545 20 C 5.129608 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873239 3.241227 2.400860 3.215016 22 C 1.743845 5.045224 4.666397 2.908898 3.875517 23 C 1.715031 6.072725 7.061666 4.514349 5.441290 24 C 2.543270 6.206738 6.654325 4.946137 5.920546 25 C 3.989323 7.224275 7.701197 6.400717 7.377530 26 C 4.705945 8.070584 9.034673 7.372546 8.335849 27 C 6.079799 9.156805 10.074785 8.703151 9.672939 28 C 6.767746 9.481669 9.963873 9.170438 10.148175 29 C 6.299427 8.779924 8.778481 8.418295 9.386520 30 C 4.984027 7.641426 7.569157 7.034644 8.002329 31 C 8.197326 10.738554 11.218648 10.596529 11.574141 32 H 7.351809 6.869606 5.485848 4.583911 3.632899 33 H 7.406734 7.254378 2.735852 4.923135 4.572845 34 H 3.017675 2.587304 4.481237 2.440352 2.839837 35 H 6.313053 2.662673 4.490376 6.026129 6.370775 36 H 3.734070 5.618586 3.033862 3.327350 4.060818 37 H 2.444776 6.687322 8.098555 5.282320 6.154102 38 H 4.431795 8.054431 9.373149 7.234163 8.165296 39 H 6.775813 9.898883 11.087520 9.497672 10.454935 40 H 7.123166 9.272965 8.919023 9.030474 9.980810 41 H 4.918316 7.249023 6.647744 6.580806 7.521118 42 H 5.268358 6.497233 2.224434 3.351889 3.512467 43 H 4.667092 6.968245 3.799080 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630794 6.149634 0.000000 10 N 15.700085 14.237174 13.664695 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201548 14.603329 13 C 3.608974 2.433222 1.453643 4.891511 12.322251 14 C 4.483402 2.890712 2.442641 3.774996 11.368306 15 C 4.966188 3.797462 3.315753 3.605316 10.973545 16 C 5.589393 4.292456 4.233198 4.026370 11.131542 17 C 6.173278 5.240930 5.159064 4.839123 11.392884 18 C 6.439095 5.905145 5.525942 5.125025 11.274174 19 C 5.693684 5.403459 4.756963 5.071833 11.464028 20 C 4.805056 4.318279 3.555083 4.523867 11.465661 21 C 5.794075 4.354066 3.769415 2.409212 9.945399 22 C 7.091317 5.402403 5.044857 1.299078 8.870277 23 C 9.187362 7.247059 7.169027 2.303136 7.766413 24 C 9.310730 7.570253 7.251710 1.377638 6.860398 25 C 10.641959 8.983433 8.579004 2.458567 5.385952 26 C 11.818002 10.044659 9.751693 3.743064 4.826412 27 C 13.053037 11.344690 10.983424 4.878415 3.505828 28 C 13.233963 11.694336 11.182571 5.072164 2.591219 29 C 12.203708 10.805764 10.184391 4.219818 3.506383 30 C 10.876507 9.433836 8.845778 2.835659 4.827576 31 C 14.593095 13.098938 12.550473 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197469 33 H 2.149049 3.226985 2.129020 7.346406 14.521537 34 H 5.902276 4.281495 4.497592 4.105172 11.208116 35 H 7.472412 6.986921 6.609103 5.580789 11.050942 36 H 6.048108 4.897399 4.045267 2.565996 9.703483 37 H 10.040380 8.016917 8.055385 3.346183 7.734631 38 H 11.857685 9.960256 9.809192 4.102894 5.626935 39 H 13.960910 12.182278 11.890211 5.843237 3.488145 40 H 12.523116 11.279111 10.552417 4.848434 3.489157 41 H 10.101780 8.806668 8.111379 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953964 12.122424 43 H 4.151282 2.777997 2.083207 5.076885 12.376302 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722388 4.145094 2.695377 1.567214 0.000000 16 C 5.119112 5.058555 3.898469 2.589744 1.478807 17 C 5.840236 5.742626 4.984929 3.820047 2.449963 18 C 6.404632 5.876224 5.301486 4.368021 2.816774 19 C 5.879502 4.964883 4.502340 3.883117 2.436574 20 C 4.945184 3.923187 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687447 23 C 8.502751 8.397952 6.064491 4.789600 4.902266 24 C 8.809126 8.383292 6.024070 4.833443 4.741537 25 C 10.211660 9.655733 7.300482 6.185180 5.973820 26 C 11.292598 10.882779 8.498284 7.339368 7.182935 27 C 12.585345 12.073092 9.696014 8.585195 8.356601 28 C 12.903629 12.176253 9.858049 8.844190 8.509099 29 C 11.978362 11.100991 8.854000 7.920745 7.523692 30 C 10.614373 9.797950 7.527549 6.552800 6.198338 31 C 14.300184 13.511608 11.214415 10.236630 9.864618 32 H 1.080583 3.137030 4.464561 4.892513 5.502617 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195887 5.483389 4.174776 2.766820 2.218762 35 H 7.461603 6.923773 6.344806 5.376467 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267813 9.315379 7.002117 5.728811 5.881810 38 H 11.217758 11.003846 8.617479 7.404308 7.351743 39 H 13.433025 13.014273 10.620000 9.482268 9.289087 40 H 12.408875 11.374623 9.222718 8.393186 7.925141 41 H 9.943200 8.982201 6.796769 5.918965 5.502755 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639136 3.742176 4.081580 3.659907 2.647774 22 C 3.118969 4.178466 4.709153 4.631647 3.880467 23 C 4.785137 5.668901 6.416717 6.694774 6.158035 24 C 4.863327 5.629859 6.078395 6.235092 5.775629 25 C 6.109166 6.702015 6.964783 7.140316 6.829950 26 C 7.157702 7.722960 8.095718 8.395587 8.120350 27 C 8.362828 8.826853 9.067003 9.361594 9.176828 28 C 8.660544 9.039451 9.057601 9.245000 9.132637 29 C 7.824198 8.191481 8.068150 8.127110 8.013000 30 C 6.522435 6.990658 6.963875 6.999230 6.783737 31 C 10.020202 10.327486 10.262293 10.451579 10.408371 32 H 5.667117 6.319750 7.009587 6.635765 5.801749 33 H 5.513832 6.104632 5.988968 4.901061 3.914422 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396282 4.401359 3.723678 2.718978 37 H 5.620593 6.454103 7.289133 7.668449 7.171264 38 H 7.193168 7.819289 8.373677 8.754109 8.428548 39 H 9.210379 9.666806 9.977701 10.339376 10.163857 40 H 8.327923 8.616988 8.316934 8.281150 8.233478 41 H 5.995889 6.453267 6.283505 6.169652 5.937950 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702905 4.228453 32 H 6.332616 7.343035 9.050655 9.479273 10.912342 33 H 5.011421 6.459032 8.787385 8.609846 9.786632 34 H 2.953469 3.075183 4.323904 4.700248 6.035566 35 H 4.926037 5.369084 6.841648 6.420010 7.126920 36 H 1.084759 2.125342 4.475127 3.907336 4.938958 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206992 7.351032 43 H 3.057452 4.072793 6.035226 6.085976 7.359048 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452619 3.717733 32 H 11.926719 13.248399 13.644704 12.777363 11.402826 33 H 11.074524 12.194875 12.175691 11.024121 9.776398 34 H 6.941780 8.218893 8.687062 7.990341 6.669838 35 H 8.193540 9.051950 8.975104 8.017519 7.039229 36 H 6.269780 7.328697 7.303777 6.204583 4.915536 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631302 9.739451 9.746835 8.640123 7.374317 43 H 8.484749 9.690235 9.914066 8.977470 7.664000 31 32 33 34 35 31 C 0.000000 32 H 15.055512 0.000000 33 H 13.462515 4.166214 0.000000 34 H 10.077529 5.610825 6.084716 0.000000 35 H 10.094177 8.033222 6.981918 4.187721 0.000000 36 H 8.617826 6.902242 4.883701 3.962513 5.180002 37 H 6.628637 9.736496 9.759991 5.033678 7.658879 38 H 4.579181 11.773217 11.295937 6.817614 8.522568 39 H 2.673493 14.053230 13.177073 8.986840 9.937807 40 H 2.673744 13.256429 11.197333 8.613236 8.210663 41 H 4.593721 10.783835 8.886283 6.289840 6.408550 42 H 11.049270 5.198523 2.576441 4.789095 6.246652 43 H 11.269287 4.796671 3.546155 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633197 2.243272 0.000000 39 H 8.332289 4.693942 2.450941 0.000000 40 H 6.513233 6.336644 4.950816 4.297746 0.000000 41 H 4.096840 4.789742 4.289799 4.949459 2.475537 42 H 2.495793 7.477382 8.881640 10.716323 8.886668 43 H 3.193495 6.906276 8.548537 10.574670 9.391768 41 42 43 41 H 0.000000 42 H 6.535965 0.000000 43 H 7.008013 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200906 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3191899150 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000010 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1745 1239. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2000 1916. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 2 cycles NFock= 2 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 -0.000000940 0.000000203 -0.000000462 2 9 0.000000503 0.000001936 -0.000000468 3 9 0.000001212 -0.000000153 0.000000692 4 8 -0.000000460 -0.000000043 -0.000000201 5 1 -0.000000430 0.000000050 -0.000000198 6 7 0.000000815 -0.000000257 0.000000612 7 7 -0.000000084 -0.000000304 0.000000049 8 7 0.000000462 -0.000000387 0.000000452 9 7 -0.000000248 -0.000000185 -0.000000201 10 7 -0.000000684 -0.000000460 -0.000000051 11 6 0.000000393 0.000000162 0.000000050 12 6 0.000000963 -0.000000508 0.000000353 13 6 0.000000242 -0.000000702 0.000000483 14 6 -0.000000048 -0.000000210 0.000000102 15 6 0.000000415 0.000000404 0.000000041 16 6 0.000000483 0.000000899 -0.000000168 17 6 0.000000860 0.000001205 -0.000000134 18 6 0.000001227 0.000001314 0.000000129 19 6 0.000001737 0.000000863 0.000000409 20 6 0.000001221 0.000000126 0.000000326 21 6 0.000000052 -0.000000252 0.000000202 22 6 -0.000000267 -0.000000166 -0.000000154 23 6 -0.000001163 -0.000000009 -0.000000571 24 6 -0.000000793 -0.000000141 -0.000000217 25 6 -0.000000704 -0.000000181 -0.000000223 26 6 -0.000001209 -0.000000106 -0.000000444 27 6 -0.000001154 -0.000000086 -0.000000455 28 6 -0.000000682 -0.000000333 -0.000000140 29 6 -0.000000236 -0.000000507 0.000000138 30 6 -0.000000197 -0.000000335 0.000000083 31 6 -0.000000555 -0.000000514 -0.000000249 32 1 0.000000137 0.000000273 0.000000004 33 1 0.000001255 -0.000000741 0.000000856 34 1 -0.000000118 0.000001029 -0.000000433 35 1 0.000001510 0.000001623 0.000000125 36 1 0.000000362 -0.000000601 0.000000373 37 1 -0.000001605 0.000000181 -0.000000770 38 1 -0.000001570 0.000000064 -0.000000741 39 1 -0.000001533 -0.000000068 -0.000000678 40 1 0.000000187 -0.000000625 0.000000306 41 1 0.000000156 -0.000000475 0.000000238 42 1 0.000000610 -0.000000900 0.000000601 43 1 -0.000000126 -0.000001081 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 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 0.000000226 RMS 0.000000061 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 27 53 DE= 5.37D-11 DEPred=-1.67D-12 R=-3.21D+01 Trust test=-3.21D+01 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -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 --- 0.00066 0.00169 0.00229 0.00372 0.00914 Eigenvalues --- 0.01206 0.01511 0.01529 0.01587 0.01816 Eigenvalues --- 0.01858 0.01931 0.01958 0.02024 0.02111 Eigenvalues --- 0.02123 0.02157 0.02170 0.02185 0.02213 Eigenvalues --- 0.02222 0.02234 0.02242 0.02272 0.02396 Eigenvalues --- 0.02450 0.02534 0.02583 0.02620 0.02669 Eigenvalues --- 0.02868 0.03640 0.04083 0.05334 0.05621 Eigenvalues --- 0.05719 0.05888 0.06555 0.06589 0.07547 Eigenvalues --- 0.07774 0.08527 0.09184 0.10099 0.12629 Eigenvalues --- 0.13089 0.14421 0.15818 0.15896 0.15945 Eigenvalues --- 0.15990 0.16003 0.16013 0.16019 0.16118 Eigenvalues --- 0.16638 0.17801 0.19811 0.20369 0.21235 Eigenvalues --- 0.22019 0.22457 0.22863 0.22912 0.23973 Eigenvalues --- 0.24173 0.24320 0.24367 0.24513 0.24993 Eigenvalues --- 0.25177 0.25829 0.25977 0.26956 0.27949 Eigenvalues --- 0.29229 0.29930 0.30979 0.31978 0.32453 Eigenvalues --- 0.33278 0.34204 0.34401 0.35007 0.35088 Eigenvalues --- 0.35284 0.35349 0.35413 0.35449 0.35473 Eigenvalues --- 0.35486 0.35627 0.35731 0.35835 0.35970 Eigenvalues --- 0.35987 0.36377 0.36935 0.40639 0.42438 Eigenvalues --- 0.42766 0.43845 0.44228 0.46037 0.46310 Eigenvalues --- 0.46963 0.48074 0.48346 0.49235 0.50008 Eigenvalues --- 0.50769 0.51682 0.52355 0.52932 0.53616 Eigenvalues --- 0.54765 0.56447 0.57131 0.59070 0.60962 Eigenvalues --- 0.65124 0.67729 1.34529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-8.26211736D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46439 0.53561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73351 0.00000 -0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 -0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15127 A28 1.94635 0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 -0.00000 0.00000 0.00000 2.10300 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 0.00000 -0.00000 0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 0.00000 2.10150 A63 2.07292 0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 -0.00000 -0.00000 -0.00000 0.00933 D2 3.12548 0.00000 0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 -0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 0.00000 0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00972 D20 -0.87137 0.00000 0.00000 0.00000 0.00001 -0.87137 D21 -3.02773 0.00000 0.00000 0.00000 0.00001 -3.02772 D22 1.18529 0.00000 0.00000 0.00001 0.00001 1.18530 D23 2.25164 0.00000 0.00000 0.00001 0.00001 2.25165 D24 0.09529 0.00000 0.00000 0.00001 0.00001 0.09530 D25 -1.97488 0.00000 0.00000 0.00001 0.00001 -1.97487 D26 -0.00793 -0.00000 -0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 -0.00000 -0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00001 -3.14051 D30 1.14929 0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00001 0.00001 -0.03862 D40 -2.56382 0.00000 -0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00001 0.00001 2.45078 D42 -0.07442 -0.00000 -0.00000 0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 -0.00001 -0.00001 0.10018 D44 2.67303 0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 -0.00001 -0.00001 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00001 -0.00001 -2.85492 D48 0.30109 -0.00000 -0.00000 -0.00000 -0.00001 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00001 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80856 D53 0.03502 0.00000 0.00000 0.00001 0.00001 0.03503 D54 3.04466 0.00000 0.00000 0.00001 0.00001 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00001 0.00001 1.19642 D58 -2.07713 0.00000 0.00000 0.00001 0.00001 -2.07712 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56587 D61 2.31373 0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 -0.00000 0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09334 0.00000 0.00000 0.00004 0.00004 -0.09330 D76 3.02132 0.00000 0.00000 0.00003 0.00004 3.02136 D77 1.24513 0.00000 0.00000 0.00003 0.00004 1.24517 D78 -1.92339 0.00000 0.00000 0.00003 0.00003 -1.92335 D79 -2.68967 0.00000 0.00000 0.00003 0.00003 -2.68963 D80 0.42500 0.00000 0.00000 0.00003 0.00003 0.42503 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 -0.00000 -0.00001 -0.00001 -3.13558 D83 3.14028 0.00000 0.00000 0.00001 0.00001 3.14028 D84 -0.00079 -0.00000 -0.00000 0.00000 0.00000 -0.00079 D85 -3.13934 -0.00000 -0.00000 0.00004 0.00003 -3.13930 D86 0.00225 -0.00000 -0.00000 0.00004 0.00004 0.00228 D87 0.00171 -0.00000 -0.00000 0.00004 0.00004 0.00175 D88 -3.13989 0.00000 -0.00000 0.00004 0.00004 -3.13985 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 -0.00000 0.00001 0.00001 0.00052 D91 0.00021 0.00000 -0.00000 0.00000 0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000250 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.845604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728896 5.277910 7.316801 2 9 0 -1.125671 7.880345 3.771438 3 9 0 3.832378 9.717965 3.954475 4 8 0 3.138745 5.678171 4.877460 5 1 0 3.377154 5.429819 3.958295 6 7 0 5.322717 7.403091 0.970462 7 7 0 4.498297 5.999975 2.520835 8 7 0 4.998397 7.112421 3.111045 9 7 0 2.016003 7.547897 8.471431 10 7 0 -0.444628 9.372488 15.439462 11 6 0 4.713107 6.224596 1.238905 12 6 0 5.480120 7.934846 2.169642 13 6 0 4.933353 7.261382 4.555571 14 6 0 3.529286 6.988475 5.058568 15 6 0 2.380163 8.045000 4.919182 16 6 0 1.043554 7.521105 4.564385 17 6 0 0.089440 8.349184 4.105317 18 6 0 0.282157 9.779915 4.196237 19 6 0 1.557743 10.217361 4.183406 20 6 0 2.589057 9.396521 4.382490 21 6 0 3.037570 7.616449 6.290604 22 6 0 2.288321 6.928964 7.362211 23 6 0 1.086660 5.483331 8.893717 24 6 0 1.331629 6.744119 9.356564 25 6 0 0.942208 7.293461 10.668424 26 6 0 0.248454 6.521595 11.607193 27 6 0 -0.110369 7.050904 12.833825 28 6 0 0.222735 8.373327 13.143658 29 6 0 0.915583 9.154615 12.215012 30 6 0 1.269291 8.614597 10.990465 31 6 0 -0.146612 8.926251 14.413859 32 1 0 4.420016 5.514115 0.479317 33 1 0 5.925482 8.891621 2.398526 34 1 0 0.837037 6.467203 4.690650 35 1 0 -0.579567 10.399898 4.437362 36 1 0 3.644184 8.421681 6.691007 37 1 0 0.576036 4.668819 9.384856 38 1 0 -0.017347 5.494955 11.384273 39 1 0 -0.647595 6.444892 13.553954 40 1 0 1.173577 10.179490 12.455442 41 1 0 1.805891 9.213406 10.265661 42 1 0 5.276797 8.258749 4.810315 43 1 0 5.594753 6.525086 5.018700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243169 0.000000 3 F 5.953483 5.290803 0.000000 4 O 2.845745 4.925251 4.201543 0.000000 5 H 3.744248 5.129857 4.312243 0.981520 0.000000 6 N 7.596576 7.046626 4.060060 4.796845 4.075066 7 N 5.585002 6.060431 4.040077 2.739639 1.910060 8 N 5.634133 6.207256 2.976548 2.938640 2.485439 9 N 2.562897 5.663089 5.330225 4.203933 5.167918 10 N 9.352401 11.782746 12.260386 11.749231 12.726660 11 C 6.836853 6.576212 4.511500 4.002035 3.132336 12 C 6.901032 6.797440 3.013336 4.231655 3.727855 13 C 4.671947 6.140826 2.758309 2.414702 2.476512 14 C 3.356643 4.911289 2.959900 1.379209 1.913936 15 C 3.718805 3.692600 2.416278 2.485773 2.959132 16 C 3.616270 2.337382 3.602184 2.807890 3.191632 17 C 4.736473 1.344537 3.988220 4.126594 4.399247 18 C 5.665600 2.402249 3.558982 5.044647 5.344059 19 C 5.851977 3.582188 2.340037 4.856493 5.126547 20 C 5.129621 4.058494 1.353651 3.791211 4.066419 21 C 2.869577 4.873234 3.241233 2.400861 3.215017 22 C 1.743846 5.045207 4.666402 2.908898 3.875517 23 C 1.715030 6.072712 7.061671 4.514348 5.441288 24 C 2.543270 6.206688 6.654327 4.946138 5.920546 25 C 3.989324 7.224194 7.701196 6.400719 7.377530 26 C 4.705945 8.070532 9.034677 7.372547 8.335849 27 C 6.079799 9.156728 10.074786 8.703153 9.672940 28 C 6.767746 9.481547 9.963867 9.170442 10.148177 29 C 6.299428 8.779774 8.778470 8.418300 9.386523 30 C 4.984027 7.641291 7.569148 7.034649 8.002332 31 C 8.197327 10.738418 11.218640 10.596533 11.574143 32 H 7.351810 6.869625 5.485836 4.583910 3.632899 33 H 7.406732 7.254401 2.735856 4.923138 4.572847 34 H 3.017697 2.587305 4.481236 2.440354 2.839842 35 H 6.313076 2.662673 4.490376 6.026129 6.370780 36 H 3.734065 5.618580 3.033871 3.327351 4.060819 37 H 2.444776 6.687314 8.098560 5.282318 6.154100 38 H 4.431794 8.054423 9.373159 7.234162 8.165294 39 H 6.775813 9.898824 11.087523 9.497673 10.454935 40 H 7.123167 9.272785 8.919006 9.030480 9.980813 41 H 4.918317 7.248865 6.647729 6.580813 7.521121 42 H 5.268347 6.497234 2.224437 3.351889 3.512467 43 H 4.667073 6.968249 3.799082 2.601767 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184438 1.354985 0.000000 9 N 8.198772 6.630794 6.149638 0.000000 10 N 15.700088 14.237180 13.664710 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339656 7.201554 14.603342 13 C 3.608974 2.433222 1.453643 4.891521 12.322278 14 C 4.483404 2.890710 2.442641 3.774998 11.368310 15 C 4.966192 3.797458 3.315752 3.605301 10.973512 16 C 5.589405 4.292457 4.233202 4.026336 11.131470 17 C 6.173297 5.240934 5.159071 4.839076 11.392771 18 C 6.439112 5.905147 5.525947 5.124979 11.274056 19 C 5.693694 5.403457 4.756964 5.071804 11.463948 20 C 4.805059 4.318273 3.555081 4.523852 11.465621 21 C 5.794077 4.354064 3.769414 2.409212 9.945400 22 C 7.091319 5.402401 5.044857 1.299078 8.870277 23 C 9.187362 7.247055 7.169025 2.303136 7.766413 24 C 9.310732 7.570253 7.251713 1.377638 6.860398 25 C 10.641962 8.983434 8.579011 2.458567 5.385952 26 C 11.818004 10.044658 9.751695 3.743064 4.826411 27 C 13.053039 11.344691 10.983429 4.878416 3.505828 28 C 13.233967 11.694340 11.182583 5.072164 2.591219 29 C 12.203711 10.805770 10.184407 4.219818 3.506383 30 C 10.876510 9.433841 8.845792 2.835659 4.827576 31 C 14.593098 13.098943 12.550487 6.472189 1.157498 32 H 2.150424 2.099996 3.132905 8.590077 16.197461 33 H 2.149049 3.226985 2.129019 7.346414 14.521555 34 H 5.902288 4.281498 4.497596 4.105139 11.208047 35 H 7.472430 6.986924 6.609108 5.580735 11.050791 36 H 6.048110 4.897397 4.045266 2.566005 9.703499 37 H 10.040381 8.016913 8.055382 3.346183 7.734631 38 H 11.857687 9.960252 9.809189 4.102894 5.626935 39 H 13.960912 12.182277 11.890214 5.843238 3.488145 40 H 12.523120 11.279119 10.552437 4.848434 3.489157 41 H 10.101784 8.806675 8.111398 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953973 12.122454 43 H 4.151280 2.778000 2.083207 5.076903 12.376353 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612100 1.516208 0.000000 15 C 4.722387 4.145098 2.695376 1.567213 0.000000 16 C 5.119119 5.058566 3.898470 2.589744 1.478807 17 C 5.840248 5.742642 4.984931 3.820047 2.449962 18 C 6.404641 5.876239 5.301486 4.368020 2.816773 19 C 5.879506 4.964893 4.502340 3.883117 2.436574 20 C 4.945182 3.923192 3.175610 2.672040 1.469110 21 C 5.501304 4.801016 2.594302 1.467668 1.580075 22 C 6.623489 6.177552 3.870907 2.617309 2.687445 23 C 8.502750 8.397952 6.064488 4.789598 4.902267 24 C 8.809126 8.383296 6.024077 4.833443 4.741527 25 C 10.211660 9.655740 7.300496 6.185182 5.973802 26 C 11.292597 10.882783 8.498290 7.339368 7.182927 27 C 12.585344 12.073099 9.696025 8.585196 8.356587 28 C 12.903629 12.176263 9.858071 8.844194 8.509072 29 C 11.978361 11.101004 8.854029 7.920751 7.523655 30 C 10.614373 9.797962 7.527576 6.552805 6.198303 31 C 14.300184 13.511619 11.214441 10.236634 9.864588 32 H 1.080583 3.137030 4.464561 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054571 4.431678 34 H 5.195895 5.483400 4.174777 2.766819 2.218762 35 H 7.461614 6.923788 6.344805 5.376465 3.812833 36 H 5.974545 4.904121 2.751060 2.175347 2.208846 37 H 9.267811 9.315379 7.002112 5.728809 5.881812 38 H 11.217757 11.003847 8.617474 7.404306 7.351747 39 H 13.433023 13.014278 10.620006 9.482268 9.289078 40 H 12.408875 11.374640 9.222756 8.393193 7.925094 41 H 9.943200 8.982216 6.796804 5.918972 5.502709 42 H 4.148554 2.668222 1.085169 2.174632 2.906550 43 H 3.892871 3.180833 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639133 3.742172 4.081576 3.659906 2.647776 22 C 3.118959 4.178452 4.709141 4.631641 3.880466 23 C 4.785133 5.668892 6.416711 6.694773 6.158037 24 C 4.863299 5.629819 6.078357 6.235070 5.775619 25 C 6.109123 6.701951 6.964720 7.140275 6.829930 26 C 7.157678 7.722921 8.095682 8.395566 8.120342 27 C 8.362790 8.826795 9.066946 9.361559 9.176812 28 C 8.660482 9.039356 9.057503 9.244934 9.132605 29 C 7.824118 8.191361 8.068023 8.127022 8.012955 30 C 6.522361 6.990548 6.963759 6.999151 6.783696 31 C 10.020134 10.327380 10.262183 10.451505 10.408334 32 H 5.667123 6.319761 7.009595 6.635767 5.801745 33 H 5.513845 6.104651 5.988986 4.901075 3.914431 34 H 1.081342 2.107931 3.395056 3.852324 3.427162 35 H 3.307281 2.182487 1.088618 2.160071 3.324147 36 H 3.478050 4.396277 4.401353 3.723676 2.718981 37 H 5.620591 6.454099 7.289132 7.668451 7.171268 38 H 7.193168 7.819286 8.373676 8.754114 8.428555 39 H 9.210352 9.666763 9.977660 10.339352 10.163848 40 H 8.327827 8.616842 8.316776 8.281038 8.233419 41 H 5.995798 6.453133 6.283360 6.169548 5.937894 42 H 4.304062 5.235826 5.257135 4.249769 2.949832 43 H 4.681012 5.871122 6.284428 5.534263 4.205248 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890043 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343034 9.050654 9.479270 10.912338 33 H 5.011425 6.459035 8.787386 8.609852 9.786642 34 H 2.953466 3.075172 4.323897 4.700219 6.035523 35 H 4.926030 5.369069 6.841640 6.419964 7.126842 36 H 1.084759 2.125343 4.475127 3.907342 4.938968 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725781 4.038933 2.673717 2.143445 42 H 2.760062 4.148673 6.475675 6.206998 7.351046 43 H 3.057450 4.072795 6.035223 6.085990 7.359074 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452619 3.717733 32 H 11.926716 13.248395 13.644698 12.777356 11.402819 33 H 11.074530 12.194884 12.175706 11.024140 9.776415 34 H 6.941754 8.218855 8.687003 7.990267 6.669769 35 H 8.193493 9.051877 8.974979 8.017359 7.039086 36 H 6.269784 7.328704 7.303791 6.204603 4.915555 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397453 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867244 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082522 42 H 8.631308 9.739463 9.746859 8.640156 7.374346 43 H 8.484761 9.690257 9.914107 8.977526 7.664050 31 32 33 34 35 31 C 0.000000 32 H 15.055505 0.000000 33 H 13.462532 4.166214 0.000000 34 H 10.077464 5.610832 6.084728 0.000000 35 H 10.094037 8.033233 6.981936 4.187722 0.000000 36 H 8.617841 6.902242 4.883703 3.962510 5.179994 37 H 6.628637 9.736495 9.759992 5.033674 7.658876 38 H 4.579181 11.773216 11.295938 6.817612 8.522566 39 H 2.673493 14.053226 13.177080 8.986812 9.937754 40 H 2.673744 13.256420 11.197356 8.613149 8.210463 41 H 4.593721 10.783828 8.886304 6.289758 6.408373 42 H 11.049298 5.198523 2.576441 4.789094 6.246648 43 H 11.269334 4.796672 3.546150 4.769363 7.312616 36 37 38 39 40 36 H 0.000000 37 H 5.545658 0.000000 38 H 6.633196 2.243273 0.000000 39 H 8.332294 4.693942 2.450941 0.000000 40 H 6.513257 6.336644 4.950816 4.297746 0.000000 41 H 4.096866 4.789743 4.289799 4.949459 2.475536 42 H 2.495791 7.477377 8.881635 10.716330 8.886710 43 H 3.193494 6.906270 8.548530 10.574683 9.391838 41 42 43 41 H 0.000000 42 H 6.536005 0.000000 43 H 7.008078 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200924 0.0637573 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3203991350 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000007 0.000005 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2715 78. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2344 42. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001005 0.000000117 -0.000000523 2 9 0.000000775 0.000002011 -0.000000448 3 9 0.000001617 -0.000000121 0.000000577 4 8 -0.000000530 -0.000000011 0.000000010 5 1 -0.000000421 0.000000063 -0.000000363 6 7 0.000000839 -0.000000292 0.000000582 7 7 0.000000085 -0.000000113 0.000000114 8 7 0.000000424 -0.000000591 0.000000369 9 7 -0.000000281 -0.000000201 0.000000147 10 7 -0.000000670 -0.000000336 0.000000299 11 6 0.000000352 0.000000043 0.000000024 12 6 0.000000815 -0.000000323 0.000000580 13 6 0.000000306 -0.000000776 0.000000284 14 6 0.000000385 -0.000000074 0.000000077 15 6 0.000000351 -0.000000100 0.000000390 16 6 0.000000312 0.000000791 -0.000000247 17 6 0.000000630 0.000001627 -0.000000263 18 6 0.000001387 0.000001338 0.000000132 19 6 0.000001102 0.000000549 0.000000414 20 6 0.000001153 0.000000523 0.000000461 21 6 0.000000041 -0.000000187 -0.000000134 22 6 -0.000000439 -0.000000184 -0.000000070 23 6 -0.000001332 0.000000072 -0.000000467 24 6 -0.000000648 -0.000000138 -0.000000390 25 6 -0.000000753 -0.000000276 -0.000000306 26 6 -0.000001236 -0.000000099 -0.000000399 27 6 -0.000001178 -0.000000328 -0.000000590 28 6 -0.000000603 -0.000000227 -0.000000147 29 6 -0.000000153 -0.000000543 -0.000000013 30 6 -0.000000198 -0.000000191 0.000000100 31 6 -0.000000594 -0.000000624 -0.000000481 32 1 0.000000163 0.000000217 -0.000000009 33 1 0.000001294 -0.000000718 0.000000810 34 1 -0.000000115 0.000000938 -0.000000372 35 1 0.000001626 0.000001499 0.000000026 36 1 0.000000418 -0.000000573 0.000000389 37 1 -0.000001567 0.000000235 -0.000000799 38 1 -0.000001570 0.000000106 -0.000000727 39 1 -0.000001537 -0.000000074 -0.000000646 40 1 0.000000229 -0.000000593 0.000000340 41 1 0.000000138 -0.000000507 0.000000285 42 1 0.000000623 -0.000000908 0.000000618 43 1 -0.000000234 -0.000001021 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002011 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 0.000000417 RMS 0.000000069 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 27 54 DE= -1.09D-11 DEPred=-2.85D-11 R= 3.84D-01 Trust test= 3.84D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -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 --- 0.00068 0.00203 0.00285 0.00342 0.00947 Eigenvalues --- 0.01219 0.01520 0.01526 0.01587 0.01819 Eigenvalues --- 0.01861 0.01935 0.01957 0.02033 0.02112 Eigenvalues --- 0.02127 0.02169 0.02171 0.02185 0.02215 Eigenvalues --- 0.02222 0.02234 0.02245 0.02272 0.02407 Eigenvalues --- 0.02450 0.02534 0.02591 0.02621 0.02693 Eigenvalues --- 0.02875 0.03653 0.04026 0.05360 0.05619 Eigenvalues --- 0.05722 0.05884 0.06554 0.06605 0.07547 Eigenvalues --- 0.07807 0.08561 0.09186 0.10091 0.12631 Eigenvalues --- 0.13052 0.14365 0.15802 0.15881 0.15945 Eigenvalues --- 0.15997 0.16004 0.16014 0.16023 0.16120 Eigenvalues --- 0.16655 0.17771 0.19768 0.20377 0.21258 Eigenvalues --- 0.22000 0.22314 0.22837 0.22904 0.23968 Eigenvalues --- 0.24174 0.24327 0.24402 0.24537 0.24993 Eigenvalues --- 0.25176 0.25865 0.25953 0.26940 0.27819 Eigenvalues --- 0.29288 0.29996 0.30872 0.32027 0.32442 Eigenvalues --- 0.33283 0.34167 0.34427 0.34984 0.35092 Eigenvalues --- 0.35297 0.35348 0.35412 0.35469 0.35476 Eigenvalues --- 0.35504 0.35641 0.35730 0.35841 0.35958 Eigenvalues --- 0.35986 0.36375 0.36883 0.40629 0.42365 Eigenvalues --- 0.42767 0.43854 0.44288 0.46039 0.46407 Eigenvalues --- 0.46973 0.47999 0.48312 0.49161 0.49926 Eigenvalues --- 0.50725 0.51723 0.52310 0.53005 0.53495 Eigenvalues --- 0.54591 0.56451 0.57059 0.59197 0.60946 Eigenvalues --- 0.65113 0.67737 1.37293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-5.93189739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.76249258D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15127 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10300 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00933 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 0.00001 0.00001 3.13974 D5 -0.81310 -0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00972 0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 0.00000 -0.00000 -0.00000 -3.02772 D22 1.18530 -0.00000 0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 0.00000 -0.00001 -0.00001 2.25165 D24 0.09530 -0.00000 0.00000 -0.00001 -0.00001 0.09529 D25 -1.97487 -0.00000 0.00000 -0.00001 -0.00001 -1.97488 D26 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 0.00000 0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85794 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 0.00000 -0.00001 -0.00001 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45078 -0.00000 0.00000 -0.00001 -0.00001 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00001 0.00001 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00001 0.00001 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80856 -0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03503 0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07712 -0.00000 0.00000 -0.00001 -0.00001 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09330 -0.00000 0.00000 -0.00004 -0.00004 -0.09334 D76 3.02136 -0.00000 0.00000 -0.00003 -0.00003 3.02133 D77 1.24517 -0.00000 0.00000 -0.00003 -0.00003 1.24513 D78 -1.92335 -0.00000 0.00000 -0.00003 -0.00003 -1.92339 D79 -2.68963 -0.00000 0.00000 -0.00003 -0.00003 -2.68967 D80 0.42503 -0.00000 0.00000 -0.00003 -0.00003 0.42500 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.14028 -0.00000 0.00000 -0.00001 -0.00001 3.14028 D84 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13930 -0.00000 0.00000 -0.00005 -0.00005 -3.13935 D86 0.00228 -0.00000 0.00000 -0.00005 -0.00005 0.00223 D87 0.00175 -0.00000 0.00000 -0.00005 -0.00005 0.00169 D88 -3.13985 -0.00000 0.00000 -0.00006 -0.00006 -3.13991 D89 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 0.00000 -0.00001 -0.00001 0.00051 D91 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00001 -0.00001 -3.14107 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 -0.00000 0.00000 0.00000 0.00000 -0.00039 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000294 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.388324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728849 5.277932 7.316787 2 9 0 -1.125670 7.880284 3.771363 3 9 0 3.832349 9.717976 3.954469 4 8 0 3.138756 5.678178 4.877473 5 1 0 3.377178 5.429822 3.958312 6 7 0 5.322741 7.403096 0.970483 7 7 0 4.498334 5.999977 2.520860 8 7 0 4.998409 7.112437 3.111065 9 7 0 2.015986 7.547908 8.471431 10 7 0 -0.444540 9.372463 15.439509 11 6 0 4.713151 6.224592 1.238930 12 6 0 5.480124 7.934863 2.169659 13 6 0 4.933347 7.261409 4.555590 14 6 0 3.529278 6.988489 5.058573 15 6 0 2.380142 8.044997 4.919166 16 6 0 1.043545 7.521081 4.564352 17 6 0 0.089428 8.349143 4.105260 18 6 0 0.282122 9.779878 4.196173 19 6 0 1.557702 10.217340 4.183361 20 6 0 2.589025 9.396517 4.382467 21 6 0 3.037539 7.616467 6.290598 22 6 0 2.288291 6.928980 7.362205 23 6 0 1.086620 5.483350 8.893707 24 6 0 1.331607 6.744132 9.356562 25 6 0 0.942203 7.293467 10.668429 26 6 0 0.248394 6.521620 11.607174 27 6 0 -0.110406 7.050922 12.833815 28 6 0 0.222776 8.373317 13.143683 29 6 0 0.915678 9.154585 12.215062 30 6 0 1.269363 8.614576 10.990505 31 6 0 -0.146546 8.926232 14.413896 32 1 0 4.420078 5.514099 0.479346 33 1 0 5.925469 8.891647 2.398539 34 1 0 0.837041 6.467177 4.690621 35 1 0 -0.579615 10.399849 4.437279 36 1 0 3.644139 8.421709 6.691001 37 1 0 0.575995 4.668838 9.384845 38 1 0 -0.017471 5.495003 11.384225 39 1 0 -0.647676 6.444925 13.553926 40 1 0 1.173732 10.179440 12.455519 41 1 0 1.806004 9.213370 10.265719 42 1 0 5.276777 8.258783 4.810329 43 1 0 5.594751 6.525125 5.018732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243143 0.000000 3 F 5.953477 5.290802 0.000000 4 O 2.845750 4.925249 4.201544 0.000000 5 H 3.744251 5.129849 4.312245 0.981520 0.000000 6 N 7.596576 7.046606 4.060064 4.796843 4.075064 7 N 5.585008 6.060424 4.040085 2.739640 1.910062 8 N 5.634140 6.207248 2.976552 2.938640 2.485439 9 N 2.562897 5.663136 5.330226 4.203931 5.167918 10 N 9.352401 11.782876 12.260395 11.749228 12.726658 11 C 6.836854 6.576197 4.511508 4.002035 3.132335 12 C 6.901035 6.797423 3.013337 4.231653 3.727854 13 C 4.671959 6.140823 2.758309 2.414702 2.476512 14 C 3.356647 4.911288 2.959899 1.379209 1.913936 15 C 3.718793 3.692600 2.416279 2.485772 2.959132 16 C 3.616249 2.337382 3.602184 2.807889 3.191628 17 C 4.736449 1.344537 3.988220 4.126593 4.399242 18 C 5.665577 2.402249 3.558983 5.044647 5.344056 19 C 5.851958 3.582186 2.340037 4.856492 5.126546 20 C 5.129609 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241229 2.400860 3.215016 22 C 1.743845 5.045221 4.666399 2.908898 3.875517 23 C 1.715031 6.072720 7.061668 4.514350 5.441291 24 C 2.543270 6.206730 6.654326 4.946138 5.920546 25 C 3.989323 7.224263 7.701197 6.400718 7.377530 26 C 4.705945 8.070560 9.034672 7.372548 8.335850 27 C 6.079799 9.156781 10.074784 8.703153 9.672940 28 C 6.767746 9.481654 9.963873 9.170439 10.148175 29 C 6.299427 8.779920 8.778483 8.418295 9.386520 30 C 4.984027 7.641425 7.569160 7.034644 8.002329 31 C 8.197326 10.738538 11.218648 10.596530 11.574142 32 H 7.351809 6.869610 5.485845 4.583910 3.632898 33 H 7.406735 7.254382 2.735853 4.923136 4.572845 34 H 3.017677 2.587304 4.481237 2.440353 2.839837 35 H 6.313051 2.662673 4.490376 6.026129 6.370776 36 H 3.734070 5.618586 3.033865 3.327350 4.060818 37 H 2.444776 6.687318 8.098556 5.282321 6.154103 38 H 4.431795 8.054399 9.373147 7.234166 8.165297 39 H 6.775813 9.898852 11.087518 9.497674 10.454936 40 H 7.123166 9.272967 8.919026 9.030474 9.980810 41 H 4.918315 7.249033 6.647749 6.580806 7.521117 42 H 5.268358 6.497233 2.224435 3.351889 3.512467 43 H 4.667092 6.968245 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198770 6.630794 6.149635 0.000000 10 N 15.700085 14.237175 13.664697 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432670 12 C 1.321201 2.197963 1.339657 7.201549 14.603330 13 C 3.608974 2.433222 1.453643 4.891512 12.322253 14 C 4.483402 2.890711 2.442641 3.774997 11.368306 15 C 4.966189 3.797462 3.315754 3.605314 10.973541 16 C 5.589395 4.292456 4.233199 4.026366 11.131534 17 C 6.173282 5.240931 5.159066 4.839116 11.392870 18 C 6.439100 5.905147 5.525944 5.125017 11.274158 19 C 5.693688 5.403460 4.756964 5.071828 11.464016 20 C 4.805057 4.318278 3.555083 4.523865 11.465656 21 C 5.794075 4.354065 3.769415 2.409212 9.945399 22 C 7.091318 5.402403 5.044857 1.299078 8.870277 23 C 9.187362 7.247059 7.169028 2.303136 7.766413 24 C 9.310731 7.570254 7.251711 1.377638 6.860398 25 C 10.641960 8.983433 8.579005 2.458567 5.385952 26 C 11.818003 10.044660 9.751695 3.743064 4.826412 27 C 13.053037 11.344691 10.983426 4.878415 3.505829 28 C 13.233963 11.694337 11.182572 5.072164 2.591219 29 C 12.203708 10.805763 10.184391 4.219818 3.506383 30 C 10.876507 9.433836 8.845777 2.835658 4.827576 31 C 14.593095 13.098938 12.550474 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197468 33 H 2.149049 3.226985 2.129020 7.346408 14.521539 34 H 5.902277 4.281495 4.497592 4.105169 11.208110 35 H 7.472417 6.986923 6.609105 5.580779 11.050920 36 H 6.048108 4.897398 4.045267 2.565997 9.703484 37 H 10.040381 8.016917 8.055385 3.346183 7.734632 38 H 11.857686 9.960258 9.809196 4.102894 5.626936 39 H 13.960911 12.182280 11.890214 5.843237 3.488146 40 H 12.523115 11.279110 10.552416 4.848433 3.489157 41 H 10.101779 8.806666 8.111377 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953965 12.122426 43 H 4.151282 2.777998 2.083207 5.076887 12.376307 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722388 4.145095 2.695377 1.567214 0.000000 16 C 5.119113 5.058557 3.898469 2.589745 1.478807 17 C 5.840238 5.742629 4.984929 3.820047 2.449963 18 C 6.404636 5.876228 5.301486 4.368021 2.816774 19 C 5.879504 4.964886 4.502340 3.883117 2.436574 20 C 4.945184 3.923188 3.175611 2.672040 1.469111 21 C 5.501304 4.801014 2.594304 1.467668 1.580074 22 C 6.623489 6.177551 3.870907 2.617310 2.687447 23 C 8.502751 8.397953 6.064492 4.789600 4.902265 24 C 8.809127 8.383293 6.024072 4.833443 4.741535 25 C 10.211660 9.655735 7.300484 6.185180 5.973817 26 C 11.292598 10.882781 8.498289 7.339369 7.182929 27 C 12.585345 12.073094 9.696019 8.585196 8.356595 28 C 12.903629 12.176254 9.858051 8.844191 8.509095 29 C 11.978361 11.100991 8.853999 7.920745 7.523691 30 C 10.614373 9.797950 7.527548 6.552800 6.198338 31 C 14.300184 13.511609 11.214418 10.236630 9.864615 32 H 1.080583 3.137030 4.464560 4.892512 5.502617 33 H 3.150809 1.079886 2.880078 4.054568 4.431673 34 H 5.195887 5.483390 4.174777 2.766820 2.218763 35 H 7.461607 6.923777 6.344806 5.376466 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267813 9.315380 7.002117 5.728812 5.881809 38 H 11.217759 11.003849 8.617485 7.404310 7.351735 39 H 13.433025 13.014276 10.620006 9.482269 9.289079 40 H 12.408875 11.374623 9.222716 8.393186 7.925142 41 H 9.943200 8.982200 6.796764 5.918964 5.502759 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180836 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659906 2.647775 22 C 3.118968 4.178463 4.709150 4.631644 3.880467 23 C 4.785135 5.668896 6.416712 6.694770 6.158034 24 C 4.863322 5.629852 6.078386 6.235087 5.775627 25 C 6.109161 6.702005 6.964772 7.140307 6.829946 26 C 7.157690 7.722941 8.095697 8.395572 8.120343 27 C 8.362815 8.826833 9.066981 9.361579 9.176821 28 C 8.660537 9.039439 9.057587 9.244989 9.132633 29 C 7.824196 8.191478 8.068145 8.127107 8.012999 30 C 6.522436 6.990657 6.963872 6.999229 6.783738 31 C 10.020194 10.327473 10.262277 10.451568 10.408366 32 H 5.667118 6.319752 7.009590 6.635767 5.801748 33 H 5.513835 6.104636 5.988973 4.901065 3.914425 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396282 4.401357 3.723677 2.718979 37 H 5.620591 6.454100 7.289129 7.668446 7.171264 38 H 7.193151 7.819263 8.373649 8.754090 8.428538 39 H 9.210363 9.666781 9.977674 10.339357 10.163847 40 H 8.327925 8.616990 8.316935 8.281151 8.233479 41 H 5.995896 6.453276 6.283513 6.169659 5.937955 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702905 4.228453 32 H 6.332616 7.343035 9.050655 9.479272 10.912341 33 H 5.011422 6.459033 8.787386 8.609847 9.786634 34 H 2.953469 3.075183 4.323903 4.700245 6.035562 35 H 4.926034 5.369079 6.841641 6.419998 7.126905 36 H 1.084759 2.125342 4.475127 3.907337 4.938959 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144068 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475678 6.206993 7.351034 43 H 3.057451 4.072793 6.035227 6.085978 7.359051 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452619 3.717733 32 H 11.926718 13.248397 13.644703 12.777362 11.402825 33 H 11.074527 12.194878 12.175693 11.024121 9.776398 34 H 6.941770 8.218882 8.687057 7.990341 6.669839 35 H 8.193513 9.051922 8.975084 8.017511 7.039225 36 H 6.269782 7.328699 7.303778 6.204583 4.915535 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631307 9.739456 9.746837 8.640122 7.374315 43 H 8.484758 9.690243 9.914069 8.977469 7.663998 31 32 33 34 35 31 C 0.000000 32 H 15.055511 0.000000 33 H 13.462517 4.166214 0.000000 34 H 10.077523 5.610825 6.084718 0.000000 35 H 10.094156 8.033226 6.981923 4.187721 0.000000 36 H 8.617827 6.902242 4.883702 3.962513 5.180000 37 H 6.628637 9.736496 9.759993 5.033677 7.658872 38 H 4.579181 11.773216 11.295941 6.817599 8.522534 39 H 2.673493 14.053228 13.177076 8.986827 9.937772 40 H 2.673744 13.256428 11.197332 8.613239 8.210662 41 H 4.593721 10.783835 8.886282 6.289847 6.408558 42 H 11.049272 5.198523 2.576441 4.789095 6.246651 43 H 11.269291 4.796671 3.546155 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633200 2.243272 0.000000 39 H 8.332292 4.693942 2.450941 0.000000 40 H 6.513232 6.336644 4.950816 4.297747 0.000000 41 H 4.096837 4.789742 4.289798 4.949459 2.475537 42 H 2.495792 7.477382 8.881647 10.716329 8.886665 43 H 3.193494 6.906277 8.548549 10.574681 9.391764 41 42 43 41 H 0.000000 42 H 6.535960 0.000000 43 H 7.008006 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200908 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3193397031 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000010 -0.000017 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. 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 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2999 2912. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001015 0.000000132 -0.000000511 2 9 0.000000617 0.000001920 -0.000000470 3 9 0.000001146 -0.000000178 0.000000745 4 8 -0.000000474 -0.000000046 -0.000000202 5 1 -0.000000430 0.000000040 -0.000000192 6 7 0.000000855 -0.000000201 0.000000411 7 7 0.000000066 -0.000000100 0.000000086 8 7 0.000000363 -0.000000482 0.000000287 9 7 -0.000000266 -0.000000250 -0.000000095 10 7 -0.000000573 -0.000000605 -0.000000297 11 6 0.000000338 -0.000000022 0.000000177 12 6 0.000000910 -0.000000539 0.000000703 13 6 0.000000229 -0.000000707 0.000000406 14 6 0.000000027 -0.000000287 0.000000104 15 6 0.000000571 0.000000504 0.000000008 16 6 0.000000304 0.000000902 -0.000000204 17 6 0.000000730 0.000001402 -0.000000151 18 6 0.000001346 0.000001143 0.000000053 19 6 0.000001785 0.000000708 0.000000449 20 6 0.000001128 0.000000359 0.000000273 21 6 0.000000118 -0.000000278 0.000000254 22 6 -0.000000302 -0.000000131 -0.000000074 23 6 -0.000001153 0.000000055 -0.000000533 24 6 -0.000000751 -0.000000098 -0.000000310 25 6 -0.000000703 -0.000000176 -0.000000229 26 6 -0.000001185 -0.000000067 -0.000000488 27 6 -0.000001108 -0.000000081 -0.000000438 28 6 -0.000000688 -0.000000388 -0.000000144 29 6 -0.000000244 -0.000000502 0.000000133 30 6 -0.000000225 -0.000000399 0.000000050 31 6 -0.000000645 -0.000000340 0.000000038 32 1 0.000000155 0.000000278 -0.000000047 33 1 0.000001241 -0.000000720 0.000000811 34 1 -0.000000121 0.000000918 -0.000000416 35 1 0.000001495 0.000001655 0.000000116 36 1 0.000000358 -0.000000550 0.000000379 37 1 -0.000001604 0.000000183 -0.000000795 38 1 -0.000001560 0.000000043 -0.000000732 39 1 -0.000001504 -0.000000081 -0.000000655 40 1 0.000000164 -0.000000608 0.000000303 41 1 0.000000116 -0.000000456 0.000000228 42 1 0.000000613 -0.000000884 0.000000620 43 1 -0.000000124 -0.000001063 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 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 0.000000240 RMS 0.000000046 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 27 55 DE= -2.96D-11 DEPred=-2.39D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -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 --- 0.00057 0.00202 0.00231 0.00358 0.00941 Eigenvalues --- 0.01226 0.01526 0.01538 0.01589 0.01819 Eigenvalues --- 0.01862 0.01933 0.01959 0.02029 0.02112 Eigenvalues --- 0.02127 0.02159 0.02171 0.02184 0.02213 Eigenvalues --- 0.02222 0.02234 0.02243 0.02271 0.02416 Eigenvalues --- 0.02457 0.02535 0.02586 0.02619 0.02685 Eigenvalues --- 0.02896 0.03695 0.04061 0.05319 0.05613 Eigenvalues --- 0.05725 0.05883 0.06554 0.06621 0.07549 Eigenvalues --- 0.07808 0.08564 0.09186 0.10144 0.12641 Eigenvalues --- 0.13070 0.14347 0.15844 0.15897 0.15946 Eigenvalues --- 0.15996 0.16004 0.16015 0.16023 0.16123 Eigenvalues --- 0.16684 0.17789 0.19747 0.20377 0.21240 Eigenvalues --- 0.22024 0.22410 0.22850 0.22912 0.23975 Eigenvalues --- 0.24169 0.24322 0.24385 0.24572 0.24995 Eigenvalues --- 0.25183 0.25842 0.25979 0.27032 0.27995 Eigenvalues --- 0.29246 0.29979 0.30881 0.32110 0.32458 Eigenvalues --- 0.33282 0.34174 0.34431 0.35016 0.35090 Eigenvalues --- 0.35286 0.35347 0.35409 0.35461 0.35477 Eigenvalues --- 0.35502 0.35648 0.35741 0.35832 0.35955 Eigenvalues --- 0.35988 0.36365 0.36932 0.40641 0.42424 Eigenvalues --- 0.42767 0.43967 0.44142 0.46040 0.46419 Eigenvalues --- 0.46984 0.48057 0.48408 0.49389 0.49949 Eigenvalues --- 0.50836 0.51639 0.52326 0.53039 0.53656 Eigenvalues --- 0.54689 0.56421 0.57185 0.59136 0.60972 Eigenvalues --- 0.65121 0.67730 1.36365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.48409007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44457 0.55543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 -0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 0.00000 -0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 -0.00000 0.00000 -0.00000 2.77349 R23 2.79454 0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 0.00000 -0.00000 2.79165 R33 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 -0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 0.00000 0.00000 2.08083 A30 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 0.00000 -0.00000 2.11432 A43 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 0.00000 2.02652 A46 2.14695 0.00000 -0.00000 0.00000 0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 -0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 -0.00000 0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 0.00000 0.00000 -0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 0.00000 0.00000 -0.00000 -0.00000 -3.02773 D22 1.18529 0.00000 0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 0.00000 0.00000 -0.00001 -0.00000 2.25164 D24 0.09529 0.00000 0.00000 -0.00001 -0.00000 0.09529 D25 -1.97488 0.00000 0.00000 -0.00001 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 0.00000 -3.12562 D28 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 0.00000 0.00000 -0.92431 D37 2.85795 -0.00000 -0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 0.00000 0.00000 0.10018 D44 2.67303 0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 0.00000 0.00000 -2.36108 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 0.00000 0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 -0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 -0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 0.00000 -2.56588 D61 2.31372 0.00000 -0.00000 0.00000 0.00000 2.31372 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 -0.00000 0.00000 0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 0.00000 0.00000 2.69313 D73 2.76420 0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09334 0.00000 0.00002 -0.00002 0.00000 -0.09334 D76 3.02133 0.00000 0.00002 -0.00002 -0.00000 3.02133 D77 1.24513 0.00000 0.00002 -0.00002 0.00000 1.24513 D78 -1.92339 0.00000 0.00002 -0.00002 -0.00000 -1.92339 D79 -2.68967 0.00000 0.00002 -0.00002 0.00000 -2.68967 D80 0.42500 0.00000 0.00002 -0.00002 -0.00000 0.42500 D81 0.00550 -0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13935 0.00000 0.00003 0.00001 0.00004 -3.13932 D86 0.00223 0.00000 0.00003 0.00001 0.00004 0.00227 D87 0.00169 0.00000 0.00003 0.00001 0.00004 0.00173 D88 -3.13991 0.00000 0.00003 0.00001 0.00004 -3.13987 D89 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D94 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14099 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 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 0.000129 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.747707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728839 5.277933 7.316784 2 9 0 -1.125666 7.880306 3.771359 3 9 0 3.832362 9.717974 3.954478 4 8 0 3.138747 5.678177 4.877470 5 1 0 3.377168 5.429821 3.958309 6 7 0 5.322741 7.403092 0.970484 7 7 0 4.498328 5.999974 2.520859 8 7 0 4.998408 7.112430 3.111066 9 7 0 2.015985 7.547906 8.471431 10 7 0 -0.444544 9.372462 15.439508 11 6 0 4.713145 6.224590 1.238928 12 6 0 5.480127 7.934856 2.169662 13 6 0 4.933347 7.261399 4.555591 14 6 0 3.529276 6.988485 5.058574 15 6 0 2.380145 8.045000 4.919167 16 6 0 1.043547 7.521091 4.564350 17 6 0 0.089434 8.349159 4.105258 18 6 0 0.282136 9.779892 4.196173 19 6 0 1.557717 10.217349 4.183364 20 6 0 2.589036 9.396520 4.382471 21 6 0 3.037539 7.616464 6.290599 22 6 0 2.288288 6.928978 7.362204 23 6 0 1.086612 5.483351 8.893704 24 6 0 1.331604 6.744131 9.356561 25 6 0 0.942202 7.293466 10.668430 26 6 0 0.248430 6.521606 11.607190 27 6 0 -0.110371 7.050907 12.833832 28 6 0 0.222774 8.373316 13.143683 29 6 0 0.915640 9.154597 12.215045 30 6 0 1.269326 8.614587 10.990488 31 6 0 -0.146549 8.926232 14.413895 32 1 0 4.420069 5.514100 0.479343 33 1 0 5.925476 8.891638 2.398544 34 1 0 0.837037 6.467188 4.690618 35 1 0 -0.579599 10.399868 4.437278 36 1 0 3.644142 8.421703 6.691004 37 1 0 0.575981 4.668841 9.384840 38 1 0 -0.017402 5.494977 11.384257 39 1 0 -0.647611 6.444900 13.553956 40 1 0 1.173665 10.179462 12.455489 41 1 0 1.805939 9.213391 10.265690 42 1 0 5.276782 8.258770 4.810332 43 1 0 5.594747 6.525110 5.018731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243146 0.000000 3 F 5.953476 5.290803 0.000000 4 O 2.845749 4.925249 4.201544 0.000000 5 H 3.744250 5.129848 4.312247 0.981520 0.000000 6 N 7.596575 7.046601 4.060065 4.796843 4.075065 7 N 5.585007 6.060421 4.040087 2.739641 1.910062 8 N 5.634139 6.207246 2.976553 2.938640 2.485440 9 N 2.562897 5.663138 5.330224 4.203931 5.167917 10 N 9.352401 11.782875 12.260392 11.749227 12.726657 11 C 6.836854 6.576193 4.511510 4.002035 3.132336 12 C 6.901034 6.797419 3.013338 4.231653 3.727854 13 C 4.671958 6.140823 2.758308 2.414702 2.476512 14 C 3.356647 4.911288 2.959898 1.379209 1.913936 15 C 3.718793 3.692600 2.416279 2.485772 2.959132 16 C 3.616251 2.337382 3.602184 2.807889 3.191627 17 C 4.736452 1.344537 3.988220 4.126593 4.399241 18 C 5.665580 2.402249 3.558983 5.044647 5.344055 19 C 5.851960 3.582187 2.340037 4.856492 5.126546 20 C 5.129609 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873239 3.241227 2.400860 3.215016 22 C 1.743845 5.045223 4.666397 2.908898 3.875517 23 C 1.715031 6.072725 7.061666 4.514349 5.441290 24 C 2.543270 6.206734 6.654325 4.946137 5.920546 25 C 3.989323 7.224268 7.701195 6.400717 7.377530 26 C 4.705945 8.070592 9.034675 7.372546 8.335849 27 C 6.079799 9.156808 10.074786 8.703151 9.672939 28 C 6.767746 9.481656 9.963871 9.170439 10.148175 29 C 6.299427 8.779896 8.778475 8.418296 9.386520 30 C 4.984027 7.641399 7.569152 7.034645 8.002329 31 C 8.197326 10.738538 11.218645 10.596529 11.574141 32 H 7.351809 6.869606 5.485847 4.583910 3.632899 33 H 7.406734 7.254379 2.735853 4.923136 4.572846 34 H 3.017679 2.587304 4.481237 2.440353 2.839836 35 H 6.313054 2.662673 4.490376 6.026129 6.370775 36 H 3.734070 5.618585 3.033862 3.327350 4.060819 37 H 2.444776 6.687322 8.098555 5.282320 6.154102 38 H 4.431795 8.054455 9.373153 7.234163 8.165295 39 H 6.775813 9.898895 11.087522 9.497672 10.454935 40 H 7.123166 9.272926 8.919015 9.030475 9.980810 41 H 4.918316 7.248983 6.647736 6.580808 7.521118 42 H 5.268357 6.497233 2.224435 3.351889 3.512468 43 H 4.667091 6.968245 3.799081 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630794 6.149634 0.000000 10 N 15.700084 14.237175 13.664697 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201549 14.603330 13 C 3.608974 2.433222 1.453643 4.891512 12.322254 14 C 4.483402 2.890711 2.442641 3.774997 11.368306 15 C 4.966187 3.797461 3.315753 3.605315 10.973540 16 C 5.589392 4.292455 4.233198 4.026368 11.131534 17 C 6.173278 5.240929 5.159064 4.839119 11.392870 18 C 6.439096 5.905145 5.525942 5.125019 11.274158 19 C 5.693685 5.403459 4.756963 5.071829 11.464016 20 C 4.805056 4.318278 3.555083 4.523865 11.465655 21 C 5.794075 4.354065 3.769415 2.409212 9.945399 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247059 7.169027 2.303136 7.766413 24 C 9.310730 7.570253 7.251710 1.377638 6.860398 25 C 10.641959 8.983433 8.579005 2.458567 5.385952 26 C 11.818002 10.044658 9.751692 3.743064 4.826412 27 C 13.053036 11.344689 10.983423 4.878415 3.505829 28 C 13.233963 11.694337 11.182572 5.072164 2.591219 29 C 12.203707 10.805765 10.184394 4.219818 3.506383 30 C 10.876506 9.433837 8.845781 2.835659 4.827576 31 C 14.593094 13.098938 12.550475 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197467 33 H 2.149049 3.226985 2.129020 7.346407 14.521539 34 H 5.902275 4.281494 4.497591 4.105170 11.208109 35 H 7.472412 6.986921 6.609103 5.580782 11.050921 36 H 6.048108 4.897399 4.045267 2.565997 9.703485 37 H 10.040380 8.016917 8.055385 3.346183 7.734632 38 H 11.857685 9.960254 9.809189 4.102894 5.626935 39 H 13.960910 12.182277 11.890209 5.843237 3.488146 40 H 12.523115 11.279113 10.552421 4.848433 3.489157 41 H 10.101779 8.806669 8.111384 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953965 12.122427 43 H 4.151282 2.777997 2.083207 5.076887 12.376309 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722387 4.145093 2.695377 1.567214 0.000000 16 C 5.119111 5.058555 3.898469 2.589745 1.478807 17 C 5.840235 5.742626 4.984929 3.820047 2.449963 18 C 6.404632 5.876225 5.301486 4.368021 2.816774 19 C 5.879502 4.964883 4.502340 3.883117 2.436574 20 C 4.945184 3.923187 3.175611 2.672040 1.469111 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687447 23 C 8.502751 8.397952 6.064491 4.789600 4.902267 24 C 8.809126 8.383292 6.024071 4.833443 4.741536 25 C 10.211660 9.655734 7.300484 6.185180 5.973818 26 C 11.292597 10.882779 8.498282 7.339367 7.182938 27 C 12.585344 12.073092 9.696013 8.585195 8.356603 28 C 12.903629 12.176253 9.858052 8.844191 8.509095 29 C 11.978361 11.100993 8.854005 7.920746 7.523684 30 C 10.614372 9.797952 7.527555 6.552801 6.198330 31 C 14.300183 13.511608 11.214419 10.236630 9.864614 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195886 5.483389 4.174777 2.766821 2.218763 35 H 7.461603 6.923774 6.344805 5.376467 3.812834 36 H 5.974545 4.904120 2.751062 2.175347 2.208846 37 H 9.267813 9.315379 7.002117 5.728812 5.881810 38 H 11.217758 11.003845 8.617473 7.404307 7.351750 39 H 13.433024 13.014272 10.619997 9.482267 9.289090 40 H 12.408874 11.374626 9.222727 8.393187 7.925129 41 H 9.943199 8.982204 6.796778 5.918967 5.502742 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892871 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639136 3.742176 4.081579 3.659906 2.647774 22 C 3.118969 4.178465 4.709152 4.631646 3.880467 23 C 4.785138 5.668900 6.416716 6.694773 6.158035 24 C 4.863325 5.629856 6.078391 6.235089 5.775628 25 C 6.109163 6.702008 6.964776 7.140310 6.829947 26 C 7.157708 7.722967 8.095724 8.395591 8.120353 27 C 8.362830 8.826855 9.067004 9.361595 9.176829 28 C 8.660537 9.039440 9.057588 9.244990 9.132632 29 C 7.824183 8.191458 8.068124 8.127091 8.012989 30 C 6.522420 6.990636 6.963849 6.999211 6.783727 31 C 10.020194 10.327473 10.262278 10.451568 10.408365 32 H 5.667116 6.319749 7.009586 6.635765 5.801748 33 H 5.513833 6.104633 5.988970 4.901062 3.914423 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396281 4.401357 3.723677 2.718978 37 H 5.620593 6.454103 7.289132 7.668448 7.171264 38 H 7.193183 7.819308 8.373695 8.754122 8.428556 39 H 9.210386 9.666815 9.977710 10.339382 10.163861 40 H 8.327902 8.616955 8.316897 8.281122 8.233462 41 H 5.995866 6.453232 6.283465 6.169622 5.937933 42 H 4.304063 5.235826 5.257137 4.249772 2.949834 43 H 4.681011 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702906 4.228453 32 H 6.332615 7.343034 9.050655 9.479272 10.912341 33 H 5.011421 6.459032 8.787385 8.609846 9.786633 34 H 2.953470 3.075184 4.323905 4.700247 6.035564 35 H 4.926035 5.369082 6.841647 6.420004 7.126911 36 H 1.084759 2.125342 4.475127 3.907336 4.938959 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475678 6.206993 7.351034 43 H 3.057452 4.072793 6.035226 6.085978 7.359051 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452619 3.717733 32 H 11.926719 13.248398 13.644703 12.777361 11.402824 33 H 11.074524 12.194875 12.175692 11.024124 9.776401 34 H 6.941786 8.218896 8.687057 7.990329 6.669825 35 H 8.193546 9.051951 8.975087 8.017487 7.039198 36 H 6.269778 7.328696 7.303778 6.204587 4.915540 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631300 9.739450 9.746838 8.640129 7.374323 43 H 8.484746 9.690234 9.914071 8.977482 7.664011 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462517 4.166214 0.000000 34 H 10.077523 5.610823 6.084717 0.000000 35 H 10.094158 8.033222 6.981919 4.187721 0.000000 36 H 8.617827 6.902242 4.883701 3.962513 5.180000 37 H 6.628637 9.736496 9.759992 5.033679 7.658877 38 H 4.579181 11.773218 11.295935 6.817629 8.522589 39 H 2.673493 14.053230 13.177072 8.986848 9.937817 40 H 2.673744 13.256425 11.197337 8.613218 8.210617 41 H 4.593721 10.783832 8.886288 6.289820 6.408503 42 H 11.049273 5.198523 2.576441 4.789095 6.246652 43 H 11.269293 4.796671 3.546155 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633194 2.243273 0.000000 39 H 8.332287 4.693942 2.450941 0.000000 40 H 6.513238 6.336644 4.950816 4.297746 0.000000 41 H 4.096846 4.789742 4.289799 4.949459 2.475536 42 H 2.495793 7.477382 8.881634 10.716320 8.886678 43 H 3.193496 6.906276 8.548527 10.574664 9.391785 41 42 43 41 H 0.000000 42 H 6.535976 0.000000 43 H 7.008031 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200908 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3193578862 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3128 2946. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3307 1211. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 4 cycles NFock= 4 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 -0.000001011 0.000000111 -0.000000491 2 9 0.000000580 0.000001927 -0.000000479 3 9 0.000001407 -0.000000113 0.000000637 4 8 -0.000000469 0.000000003 -0.000000217 5 1 -0.000000413 0.000000048 -0.000000191 6 7 0.000000867 -0.000000188 0.000000443 7 7 0.000000036 -0.000000149 0.000000078 8 7 0.000000386 -0.000000461 0.000000364 9 7 -0.000000270 -0.000000243 -0.000000059 10 7 -0.000000611 -0.000000512 -0.000000105 11 6 0.000000332 -0.000000018 0.000000149 12 6 0.000000912 -0.000000506 0.000000605 13 6 0.000000237 -0.000000689 0.000000397 14 6 -0.000000028 -0.000000274 0.000000118 15 6 0.000000530 0.000000280 0.000000140 16 6 0.000000363 0.000000896 -0.000000184 17 6 0.000000813 0.000001356 -0.000000169 18 6 0.000001346 0.000001311 0.000000100 19 6 0.000001497 0.000000757 0.000000391 20 6 0.000001062 0.000000236 0.000000407 21 6 0.000000111 -0.000000223 0.000000106 22 6 -0.000000304 -0.000000115 -0.000000103 23 6 -0.000001157 0.000000063 -0.000000544 24 6 -0.000000753 -0.000000108 -0.000000287 25 6 -0.000000719 -0.000000201 -0.000000235 26 6 -0.000001171 -0.000000077 -0.000000503 27 6 -0.000001160 -0.000000195 -0.000000472 28 6 -0.000000662 -0.000000368 -0.000000184 29 6 -0.000000167 -0.000000447 0.000000066 30 6 -0.000000228 -0.000000387 0.000000048 31 6 -0.000000649 -0.000000406 -0.000000046 32 1 0.000000162 0.000000270 -0.000000028 33 1 0.000001242 -0.000000722 0.000000831 34 1 -0.000000105 0.000000986 -0.000000419 35 1 0.000001550 0.000001591 0.000000095 36 1 0.000000371 -0.000000584 0.000000394 37 1 -0.000001611 0.000000195 -0.000000792 38 1 -0.000001589 0.000000077 -0.000000737 39 1 -0.000001537 -0.000000067 -0.000000657 40 1 0.000000196 -0.000000617 0.000000328 41 1 0.000000142 -0.000000473 0.000000252 42 1 0.000000607 -0.000000904 0.000000614 43 1 -0.000000134 -0.000001062 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 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 0.000000069 RMS 0.000000013 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 27 56 DE= 3.73D-11 DEPred=-1.75D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -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 --- 0.00063 0.00199 0.00276 0.00329 0.00929 Eigenvalues --- 0.01212 0.01517 0.01526 0.01577 0.01819 Eigenvalues --- 0.01862 0.01932 0.01960 0.02032 0.02112 Eigenvalues --- 0.02127 0.02162 0.02171 0.02185 0.02214 Eigenvalues --- 0.02222 0.02234 0.02244 0.02273 0.02405 Eigenvalues --- 0.02450 0.02535 0.02590 0.02613 0.02687 Eigenvalues --- 0.02869 0.03685 0.04078 0.05301 0.05624 Eigenvalues --- 0.05719 0.05892 0.06555 0.06629 0.07545 Eigenvalues --- 0.07781 0.08505 0.09189 0.10124 0.12600 Eigenvalues --- 0.12987 0.14371 0.15803 0.15887 0.15943 Eigenvalues --- 0.15990 0.16004 0.16006 0.16015 0.16118 Eigenvalues --- 0.16616 0.17787 0.19682 0.20386 0.21247 Eigenvalues --- 0.21998 0.22326 0.22868 0.22908 0.23979 Eigenvalues --- 0.24138 0.24328 0.24351 0.24536 0.24994 Eigenvalues --- 0.25186 0.25832 0.25967 0.26935 0.27780 Eigenvalues --- 0.29171 0.29994 0.30660 0.32040 0.32433 Eigenvalues --- 0.33285 0.34174 0.34406 0.34983 0.35088 Eigenvalues --- 0.35284 0.35349 0.35415 0.35464 0.35477 Eigenvalues --- 0.35510 0.35644 0.35733 0.35834 0.35949 Eigenvalues --- 0.35987 0.36361 0.36929 0.40626 0.42360 Eigenvalues --- 0.42767 0.43774 0.44037 0.46037 0.46392 Eigenvalues --- 0.46982 0.48045 0.48372 0.49062 0.49841 Eigenvalues --- 0.50763 0.51445 0.52358 0.52994 0.53498 Eigenvalues --- 0.54539 0.56459 0.57096 0.59220 0.60948 Eigenvalues --- 0.65122 0.67842 1.34308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.28036739D-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: 0.76956 0.23044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 -0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 -0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 0.00000 -0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 -0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 0.00000 -0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 -0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 -0.00000 1.96128 A19 1.87404 0.00000 -0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11432 A43 2.10718 0.00000 -0.00000 0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 -0.00000 0.00000 0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 0.00000 1.93019 A48 1.94048 0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 0.00000 2.07429 A61 2.10877 0.00000 -0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 0.00000 2.09387 A68 2.09394 0.00000 -0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 0.00000 -0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 -0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 -0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 -0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 -0.00000 0.00000 -0.00000 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 -0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 0.00000 -0.00000 2.89626 D51 2.31863 0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00000 0.00000 0.03502 D54 3.04466 -0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 -0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 -0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 0.00000 0.00000 -2.56588 D61 2.31372 -0.00000 -0.00000 0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 0.00000 -2.84763 D68 0.47167 0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 -0.00000 0.00000 0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09334 0.00000 -0.00000 0.00001 0.00001 -0.09333 D76 3.02133 0.00000 0.00000 0.00001 0.00001 3.02133 D77 1.24513 -0.00000 -0.00000 0.00001 0.00001 1.24514 D78 -1.92339 0.00000 0.00000 0.00001 0.00001 -1.92338 D79 -2.68967 -0.00000 -0.00000 0.00001 0.00001 -2.68966 D80 0.42500 0.00000 0.00000 0.00001 0.00001 0.42501 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 0.00000 -0.00000 0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D85 -3.13932 -0.00000 -0.00001 -0.00000 -0.00001 -3.13932 D86 0.00227 -0.00000 -0.00001 0.00000 -0.00001 0.00226 D87 0.00173 -0.00000 -0.00001 -0.00000 -0.00001 0.00172 D88 -3.13987 -0.00000 -0.00001 0.00000 -0.00001 -3.13988 D89 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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 0.000007 0.000004 NO Predicted change in Energy=-1.049125D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728854 5.277928 7.316788 2 9 0 -1.125668 7.880308 3.771373 3 9 0 3.832362 9.717973 3.954476 4 8 0 3.138749 5.678177 4.877470 5 1 0 3.377168 5.429821 3.958308 6 7 0 5.322736 7.403092 0.970480 7 7 0 4.498324 5.999974 2.520855 8 7 0 4.998406 7.112430 3.111062 9 7 0 2.015988 7.547905 8.471431 10 7 0 -0.444558 9.372466 15.439500 11 6 0 4.713139 6.224591 1.238925 12 6 0 5.480124 7.934856 2.169657 13 6 0 4.933348 7.261398 4.555587 14 6 0 3.529279 6.988485 5.058573 15 6 0 2.380147 8.044999 4.919170 16 6 0 1.043548 7.521091 4.564357 17 6 0 0.089434 8.349160 4.105269 18 6 0 0.282136 9.779893 4.196183 19 6 0 1.557718 10.217349 4.183370 20 6 0 2.589037 9.396520 4.382473 21 6 0 3.037544 7.616462 6.290600 22 6 0 2.288295 6.928976 7.362206 23 6 0 1.086625 5.483347 8.893708 24 6 0 1.331610 6.744129 9.356562 25 6 0 0.942203 7.293465 10.668429 26 6 0 0.248425 6.521608 11.607186 27 6 0 -0.110380 7.050910 12.833826 28 6 0 0.222767 8.373318 13.143679 29 6 0 0.915640 9.154597 12.215044 30 6 0 1.269329 8.614586 10.990489 31 6 0 -0.146560 8.926235 14.413889 32 1 0 4.420061 5.514102 0.479339 33 1 0 5.925475 8.891637 2.398539 34 1 0 0.837038 6.467188 4.690625 35 1 0 -0.579597 10.399869 4.437291 36 1 0 3.644149 8.421701 6.691003 37 1 0 0.575997 4.668836 9.384845 38 1 0 -0.017411 5.494980 11.384251 39 1 0 -0.647627 6.444905 13.553947 40 1 0 1.173667 10.179461 12.455489 41 1 0 1.805948 9.213389 10.265693 42 1 0 5.276783 8.258770 4.810328 43 1 0 5.594749 6.525109 5.018726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243152 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744249 5.129849 4.312246 0.981520 0.000000 6 N 7.596575 7.046605 4.060065 4.796843 4.075065 7 N 5.585006 6.060423 4.040085 2.739640 1.910062 8 N 5.634137 6.207247 2.976552 2.938639 2.485439 9 N 2.562897 5.663130 5.330224 4.203931 5.167917 10 N 9.352401 11.782854 12.260392 11.749228 12.726658 11 C 6.836853 6.576196 4.511508 4.002035 3.132335 12 C 6.901033 6.797423 3.013338 4.231653 3.727854 13 C 4.671956 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718796 3.692600 2.416279 2.485772 2.959132 16 C 3.616255 2.337382 3.602184 2.807889 3.191628 17 C 4.736456 1.344537 3.988220 4.126593 4.399242 18 C 5.665585 2.402249 3.558983 5.044647 5.344055 19 C 5.851964 3.582187 2.340037 4.856492 5.126546 20 C 5.129612 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743845 5.045221 4.666398 2.908898 3.875517 23 C 1.715031 6.072723 7.061667 4.514348 5.441289 24 C 2.543270 6.206726 6.654325 4.946137 5.920545 25 C 3.989323 7.224254 7.701196 6.400717 7.377530 26 C 4.705945 8.070574 9.034674 7.372546 8.335848 27 C 6.079799 9.156788 10.074785 8.703151 9.672939 28 C 6.767746 9.481637 9.963871 9.170439 10.148175 29 C 6.299427 8.779882 8.778476 8.418296 9.386520 30 C 4.984027 7.641388 7.569153 7.034645 8.002330 31 C 8.197326 10.738518 11.218645 10.596530 11.574141 32 H 7.351808 6.869609 5.485845 4.583910 3.632899 33 H 7.406733 7.254383 2.735853 4.923136 4.572845 34 H 3.017682 2.587304 4.481237 2.440353 2.839838 35 H 6.313060 2.662673 4.490376 6.026129 6.370776 36 H 3.734069 5.618585 3.033863 3.327350 4.060819 37 H 2.444776 6.687322 8.098556 5.282319 6.154101 38 H 4.431794 8.054435 9.373152 7.234163 8.165295 39 H 6.775813 9.898872 11.087521 9.497672 10.454935 40 H 7.123166 9.272913 8.919016 9.030475 9.980811 41 H 4.918316 7.248977 6.647738 6.580808 7.521118 42 H 5.268355 6.497233 2.224435 3.351889 3.512467 43 H 4.667087 6.968245 3.799081 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149635 0.000000 10 N 15.700085 14.237176 13.664700 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603332 13 C 3.608974 2.433222 1.453643 4.891514 12.322258 14 C 4.483402 2.890711 2.442641 3.774997 11.368307 15 C 4.966188 3.797461 3.315753 3.605312 10.973536 16 C 5.589394 4.292455 4.233199 4.026362 11.131523 17 C 6.173281 5.240930 5.159065 4.839111 11.392854 18 C 6.439098 5.905145 5.525943 5.125013 11.274141 19 C 5.693686 5.403458 4.756963 5.071825 11.464005 20 C 4.805056 4.318277 3.555083 4.523863 11.465650 21 C 5.794075 4.354065 3.769415 2.409212 9.945399 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247058 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860398 25 C 10.641959 8.983433 8.579006 2.458567 5.385952 26 C 11.818002 10.044658 9.751693 3.743064 4.826412 27 C 13.053037 11.344690 10.983425 4.878415 3.505828 28 C 13.233964 11.694337 11.182574 5.072164 2.591219 29 C 12.203708 10.805765 10.184396 4.219818 3.506383 30 C 10.876507 9.433838 8.845782 2.835659 4.827576 31 C 14.593095 13.098939 12.550477 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197466 33 H 2.149049 3.226985 2.129020 7.346409 14.521542 34 H 5.902278 4.281495 4.497592 4.105163 11.208097 35 H 7.472415 6.986922 6.609104 5.580774 11.050900 36 H 6.048108 4.897398 4.045267 2.565998 9.703488 37 H 10.040380 8.016915 8.055384 3.346183 7.734631 38 H 11.857685 9.960254 9.809191 4.102894 5.626935 39 H 13.960910 12.182277 11.890211 5.843237 3.488146 40 H 12.523116 11.279114 10.552423 4.848434 3.489157 41 H 10.101781 8.806670 8.111385 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953967 12.122432 43 H 4.151282 2.777998 2.083207 5.076890 12.376317 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722387 4.145094 2.695377 1.567214 0.000000 16 C 5.119113 5.058557 3.898469 2.589745 1.478807 17 C 5.840237 5.742629 4.984929 3.820047 2.449963 18 C 6.404634 5.876227 5.301486 4.368021 2.816774 19 C 5.879503 4.964885 4.502340 3.883117 2.436574 20 C 4.945183 3.923188 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397952 6.064490 4.789599 4.902267 24 C 8.809126 8.383293 6.024072 4.833443 4.741534 25 C 10.211660 9.655735 7.300486 6.185180 5.973815 26 C 11.292597 10.882780 8.498285 7.339367 7.182933 27 C 12.585344 12.073094 9.696017 8.585195 8.356598 28 C 12.903629 12.176255 9.858056 8.844191 8.509091 29 C 11.978361 11.100995 8.854008 7.920747 7.523681 30 C 10.614373 9.797954 7.527557 6.552801 6.198328 31 C 14.300184 13.511611 11.214423 10.236631 9.864610 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054568 4.431673 34 H 5.195888 5.483391 4.174777 2.766820 2.218762 35 H 7.461605 6.923776 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002115 5.728811 5.881810 38 H 11.217758 11.003846 8.617477 7.404307 7.351745 39 H 13.433024 13.014274 10.620001 9.482268 9.289085 40 H 12.408875 11.374628 9.222730 8.393188 7.925127 41 H 9.943200 8.982205 6.796780 5.918967 5.502741 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659907 2.647775 22 C 3.118967 4.178463 4.709150 4.631645 3.880467 23 C 4.785137 5.668900 6.416716 6.694773 6.158036 24 C 4.863320 5.629850 6.078385 6.235086 5.775626 25 C 6.109155 6.701998 6.964767 7.140304 6.829944 26 C 7.157698 7.722952 8.095710 8.395583 8.120349 27 C 8.362819 8.826839 9.066989 9.361585 9.176824 28 C 8.660527 9.039426 9.057574 9.244981 9.132628 29 C 7.824175 8.191447 8.068114 8.127085 8.012987 30 C 6.522414 6.990627 6.963841 6.999207 6.783725 31 C 10.020184 10.327457 10.262263 10.451559 10.408361 32 H 5.667117 6.319751 7.009588 6.635765 5.801747 33 H 5.513835 6.104636 5.988972 4.901064 3.914424 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478053 4.396281 4.401357 3.723677 2.718979 37 H 5.620593 6.454104 7.289134 7.668450 7.171266 38 H 7.193171 7.819293 8.373680 8.754113 8.428551 39 H 9.210374 9.666797 9.977693 10.339371 10.163855 40 H 8.327895 8.616946 8.316888 8.281117 8.233460 41 H 5.995862 6.453228 6.283461 6.169620 5.937933 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702906 4.228453 32 H 6.332616 7.343034 9.050654 9.479271 10.912340 33 H 5.011422 6.459033 8.787385 8.609847 9.786635 34 H 2.953469 3.075181 4.323903 4.700241 6.035555 35 H 4.926035 5.369081 6.841647 6.419997 7.126899 36 H 1.084759 2.125342 4.475127 3.907338 4.938961 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475677 6.206994 7.351036 43 H 3.057451 4.072793 6.035225 6.085980 7.359055 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248397 13.644702 12.777360 11.402823 33 H 11.074526 12.194878 12.175695 11.024127 9.776403 34 H 6.941775 8.218884 8.687046 7.990321 6.669818 35 H 8.193529 9.051933 8.975070 8.017473 7.039188 36 H 6.269781 7.328699 7.303781 6.204589 4.915542 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631304 9.739454 9.746842 8.640133 7.374326 43 H 8.484751 9.690240 9.914077 8.977487 7.664015 31 32 33 34 35 31 C 0.000000 32 H 15.055509 0.000000 33 H 13.462520 4.166214 0.000000 34 H 10.077512 5.610825 6.084719 0.000000 35 H 10.094138 8.033224 6.981922 4.187721 0.000000 36 H 8.617830 6.902242 4.883701 3.962512 5.180000 37 H 6.628637 9.736495 9.759992 5.033678 7.658879 38 H 4.579181 11.773216 11.295937 6.817617 8.522572 39 H 2.673493 14.053228 13.177074 8.986835 9.937795 40 H 2.673744 13.256425 11.197340 8.613211 8.210604 41 H 4.593721 10.783832 8.886290 6.289816 6.408497 42 H 11.049278 5.198523 2.576441 4.789095 6.246651 43 H 11.269300 4.796671 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633196 2.243273 0.000000 39 H 8.332290 4.693942 2.450941 0.000000 40 H 6.513240 6.336644 4.950816 4.297747 0.000000 41 H 4.096848 4.789742 4.289799 4.949459 2.475536 42 H 2.495793 7.477381 8.881638 10.716324 8.886681 43 H 3.193495 6.906274 8.548533 10.574672 9.391789 41 42 43 41 H 0.000000 42 H 6.535978 0.000000 43 H 7.008033 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200911 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3195217957 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000012 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1886 13. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001069 0.000000100 -0.000000511 2 9 0.000000625 0.000001929 -0.000000484 3 9 0.000001461 -0.000000112 0.000000631 4 8 -0.000000460 0.000000002 -0.000000178 5 1 -0.000000419 0.000000038 -0.000000227 6 7 0.000000876 -0.000000215 0.000000443 7 7 0.000000067 -0.000000117 0.000000084 8 7 0.000000375 -0.000000492 0.000000342 9 7 -0.000000212 -0.000000250 0.000000030 10 7 -0.000000600 -0.000000482 -0.000000009 11 6 0.000000337 -0.000000030 0.000000158 12 6 0.000000873 -0.000000468 0.000000629 13 6 0.000000230 -0.000000718 0.000000359 14 6 0.000000071 -0.000000211 0.000000126 15 6 0.000000486 0.000000182 0.000000171 16 6 0.000000328 0.000000899 -0.000000191 17 6 0.000000776 0.000001441 -0.000000206 18 6 0.000001347 0.000001281 0.000000111 19 6 0.000001380 0.000000748 0.000000376 20 6 0.000001102 0.000000296 0.000000481 21 6 0.000000126 -0.000000246 0.000000093 22 6 -0.000000367 -0.000000112 -0.000000125 23 6 -0.000001220 0.000000097 -0.000000569 24 6 -0.000000713 -0.000000114 -0.000000295 25 6 -0.000000727 -0.000000200 -0.000000254 26 6 -0.000001174 -0.000000083 -0.000000488 27 6 -0.000001127 -0.000000152 -0.000000447 28 6 -0.000000659 -0.000000332 -0.000000127 29 6 -0.000000221 -0.000000477 0.000000104 30 6 -0.000000249 -0.000000367 0.000000046 31 6 -0.000000623 -0.000000489 -0.000000245 32 1 0.000000173 0.000000251 -0.000000029 33 1 0.000001251 -0.000000702 0.000000834 34 1 -0.000000109 0.000000957 -0.000000416 35 1 0.000001579 0.000001567 0.000000062 36 1 0.000000379 -0.000000576 0.000000386 37 1 -0.000001605 0.000000205 -0.000000799 38 1 -0.000001549 0.000000066 -0.000000724 39 1 -0.000001488 -0.000000081 -0.000000646 40 1 0.000000174 -0.000000618 0.000000311 41 1 0.000000111 -0.000000464 0.000000229 42 1 0.000000608 -0.000000894 0.000000617 43 1 -0.000000144 -0.000001057 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001929 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 0.000000221 RMS 0.000000043 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 27 57 DE= 6.82D-12 DEPred=-1.05D-12 R=-6.50D+00 Trust test=-6.50D+00 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -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 --- 0.00051 0.00204 0.00273 0.00341 0.00968 Eigenvalues --- 0.01230 0.01513 0.01538 0.01583 0.01821 Eigenvalues --- 0.01863 0.01935 0.01963 0.02040 0.02113 Eigenvalues --- 0.02130 0.02157 0.02172 0.02183 0.02213 Eigenvalues --- 0.02225 0.02234 0.02244 0.02272 0.02408 Eigenvalues --- 0.02450 0.02534 0.02595 0.02621 0.02717 Eigenvalues --- 0.02897 0.03675 0.04046 0.05287 0.05612 Eigenvalues --- 0.05720 0.05882 0.06547 0.06649 0.07550 Eigenvalues --- 0.07828 0.08566 0.09171 0.10089 0.12640 Eigenvalues --- 0.13015 0.14290 0.15845 0.15896 0.15942 Eigenvalues --- 0.15997 0.16004 0.16015 0.16023 0.16128 Eigenvalues --- 0.16705 0.17742 0.19687 0.20403 0.21236 Eigenvalues --- 0.22016 0.22365 0.22861 0.22906 0.23974 Eigenvalues --- 0.24178 0.24322 0.24411 0.24665 0.24993 Eigenvalues --- 0.25192 0.25827 0.25987 0.26954 0.27954 Eigenvalues --- 0.29247 0.29976 0.30840 0.32038 0.32407 Eigenvalues --- 0.33282 0.34193 0.34440 0.34989 0.35083 Eigenvalues --- 0.35286 0.35348 0.35411 0.35464 0.35478 Eigenvalues --- 0.35522 0.35664 0.35733 0.35828 0.35955 Eigenvalues --- 0.35987 0.36364 0.36864 0.40652 0.42415 Eigenvalues --- 0.42767 0.43746 0.44257 0.46034 0.46444 Eigenvalues --- 0.46967 0.48007 0.48341 0.49342 0.49852 Eigenvalues --- 0.50772 0.51679 0.52342 0.52991 0.53511 Eigenvalues --- 0.54563 0.56471 0.57158 0.59304 0.60971 Eigenvalues --- 0.65111 0.67664 1.36378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-5.23962863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17762 0.82238 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 -0.00000 0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 0.00000 -0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 0.00000 2.60633 R7 2.55814 0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 -0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 -0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 -0.00000 0.00000 2.18736 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 2.86522 -0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 -0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 0.00000 2.77622 R25 2.98591 0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 0.00000 -0.00000 0.00000 1.79676 A4 1.79611 0.00000 -0.00000 0.00000 -0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 0.00000 2.15933 A11 2.12588 0.00000 -0.00000 0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 0.00000 -0.00000 1.97106 A22 2.00552 0.00000 -0.00000 0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 -0.00000 0.00000 2.08275 A33 2.09987 0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 0.00000 2.03338 A38 2.06208 0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 -0.00000 2.05395 A42 2.11432 0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 -0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 0.00000 0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 -0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 -0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 -0.00000 0.00000 -0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 -0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00000 -3.02773 D22 1.18529 -0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 0.00000 -0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 -0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 -0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 -0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 -0.00000 0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 -0.00000 0.00000 0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 -0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 -0.00000 0.00000 -0.24084 D75 -0.09333 -0.00000 -0.00001 -0.00000 -0.00001 -0.09334 D76 3.02133 -0.00000 -0.00001 -0.00000 -0.00001 3.02133 D77 1.24514 0.00000 -0.00001 -0.00000 -0.00001 1.24513 D78 -1.92338 -0.00000 -0.00001 -0.00000 -0.00001 -1.92339 D79 -2.68966 0.00000 -0.00001 -0.00000 -0.00001 -2.68967 D80 0.42501 -0.00000 -0.00001 -0.00000 -0.00001 0.42500 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13932 0.00000 0.00001 0.00000 0.00001 -3.13932 D86 0.00226 0.00000 0.00001 0.00000 0.00001 0.00227 D87 0.00172 0.00000 0.00001 -0.00000 0.00001 0.00173 D88 -3.13988 0.00000 0.00001 -0.00000 0.00001 -3.13987 D89 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 -0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D93 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14150 D104 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000033 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.418921D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728838 5.277933 7.316783 2 9 0 -1.125666 7.880305 3.771357 3 9 0 3.832361 9.717975 3.954478 4 8 0 3.138747 5.678178 4.877471 5 1 0 3.377169 5.429821 3.958310 6 7 0 5.322742 7.403091 0.970485 7 7 0 4.498329 5.999973 2.520860 8 7 0 4.998408 7.112430 3.111066 9 7 0 2.015984 7.547906 8.471431 10 7 0 -0.444540 9.372461 15.439509 11 6 0 4.713147 6.224589 1.238929 12 6 0 5.480127 7.934856 2.169662 13 6 0 4.933346 7.261400 4.555591 14 6 0 3.529276 6.988486 5.058574 15 6 0 2.380144 8.045000 4.919166 16 6 0 1.043546 7.521090 4.564349 17 6 0 0.089433 8.349158 4.105257 18 6 0 0.282135 9.779891 4.196171 19 6 0 1.557716 10.217349 4.183363 20 6 0 2.589035 9.396520 4.382470 21 6 0 3.037538 7.616464 6.290599 22 6 0 2.288287 6.928979 7.362204 23 6 0 1.086611 5.483351 8.893704 24 6 0 1.331603 6.744131 9.356561 25 6 0 0.942202 7.293466 10.668430 26 6 0 0.248429 6.521606 11.607190 27 6 0 -0.110372 7.050908 12.833832 28 6 0 0.222775 8.373316 13.143684 29 6 0 0.915643 9.154596 12.215047 30 6 0 1.269327 8.614587 10.990490 31 6 0 -0.146547 8.926231 14.413897 32 1 0 4.420072 5.514099 0.479344 33 1 0 5.925475 8.891638 2.398544 34 1 0 0.837037 6.467187 4.690617 35 1 0 -0.579600 10.399866 4.437276 36 1 0 3.644141 8.421704 6.691003 37 1 0 0.575980 4.668842 9.384839 38 1 0 -0.017406 5.494978 11.384255 39 1 0 -0.647613 6.444901 13.553955 40 1 0 1.173670 10.179460 12.455491 41 1 0 1.805942 9.213391 10.265692 42 1 0 5.276781 8.258772 4.810333 43 1 0 5.594746 6.525111 5.018732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243146 0.000000 3 F 5.953476 5.290803 0.000000 4 O 2.845749 4.925248 4.201544 0.000000 5 H 3.744250 5.129848 4.312247 0.981520 0.000000 6 N 7.596575 7.046601 4.060066 4.796843 4.075064 7 N 5.585007 6.060421 4.040088 2.739641 1.910062 8 N 5.634139 6.207245 2.976554 2.938639 2.485440 9 N 2.562897 5.663140 5.330224 4.203931 5.167917 10 N 9.352401 11.782879 12.260392 11.749227 12.726657 11 C 6.836854 6.576193 4.511511 4.002035 3.132335 12 C 6.901033 6.797419 3.013339 4.231653 3.727854 13 C 4.671958 6.140822 2.758308 2.414702 2.476512 14 C 3.356647 4.911288 2.959898 1.379209 1.913936 15 C 3.718793 3.692600 2.416279 2.485772 2.959132 16 C 3.616251 2.337382 3.602184 2.807889 3.191627 17 C 4.736451 1.344537 3.988220 4.126592 4.399241 18 C 5.665580 2.402249 3.558983 5.044647 5.344055 19 C 5.851960 3.582187 2.340037 4.856492 5.126546 20 C 5.129609 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873239 3.241227 2.400860 3.215016 22 C 1.743845 5.045224 4.666397 2.908898 3.875517 23 C 1.715031 6.072726 7.061666 4.514349 5.441290 24 C 2.543270 6.206736 6.654325 4.946137 5.920546 25 C 3.989323 7.224270 7.701195 6.400717 7.377530 26 C 4.705945 8.070593 9.034674 7.372546 8.335849 27 C 6.079799 9.156810 10.074786 8.703151 9.672939 28 C 6.767746 9.481659 9.963871 9.170439 10.148175 29 C 6.299427 8.779901 8.778476 8.418296 9.386520 30 C 4.984027 7.641403 7.569152 7.034645 8.002329 31 C 8.197326 10.738542 11.218645 10.596529 11.574141 32 H 7.351809 6.869606 5.485848 4.583910 3.632899 33 H 7.406734 7.254378 2.735852 4.923135 4.572845 34 H 3.017679 2.587304 4.481237 2.440352 2.839837 35 H 6.313054 2.662673 4.490376 6.026129 6.370775 36 H 3.734070 5.618586 3.033862 3.327350 4.060818 37 H 2.444776 6.687323 8.098555 5.282320 6.154102 38 H 4.431795 8.054455 9.373153 7.234163 8.165295 39 H 6.775813 9.898896 11.087522 9.497672 10.454935 40 H 7.123166 9.272931 8.919016 9.030475 9.980810 41 H 4.918316 7.248988 6.647737 6.580808 7.521118 42 H 5.268357 6.497233 2.224434 3.351889 3.512467 43 H 4.667091 6.968245 3.799081 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630794 6.149634 0.000000 10 N 15.700084 14.237175 13.664697 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201549 14.603329 13 C 3.608974 2.433222 1.453643 4.891512 12.322253 14 C 4.483402 2.890712 2.442641 3.774996 11.368306 15 C 4.966188 3.797462 3.315753 3.605315 10.973541 16 C 5.589392 4.292455 4.233198 4.026368 11.131536 17 C 6.173278 5.240930 5.159064 4.839120 11.392873 18 C 6.439096 5.905146 5.525942 5.125021 11.274161 19 C 5.693685 5.403460 4.756963 5.071830 11.464018 20 C 4.805056 4.318279 3.555083 4.523865 11.465656 21 C 5.794075 4.354066 3.769415 2.409212 9.945399 22 C 7.091317 5.402403 5.044857 1.299078 8.870277 23 C 9.187361 7.247059 7.169027 2.303136 7.766413 24 C 9.310730 7.570253 7.251710 1.377638 6.860398 25 C 10.641959 8.983433 8.579005 2.458567 5.385952 26 C 11.818002 10.044658 9.751692 3.743064 4.826412 27 C 13.053037 11.344689 10.983423 4.878415 3.505829 28 C 13.233963 11.694337 11.182572 5.072164 2.591219 29 C 12.203707 10.805765 10.184394 4.219818 3.506383 30 C 10.876506 9.433837 8.845780 2.835659 4.827576 31 C 14.593094 13.098938 12.550474 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197468 33 H 2.149049 3.226985 2.129020 7.346407 14.521538 34 H 5.902275 4.281494 4.497591 4.105171 11.208111 35 H 7.472413 6.986922 6.609103 5.580784 11.050925 36 H 6.048108 4.897399 4.045267 2.565996 9.703485 37 H 10.040380 8.016917 8.055385 3.346183 7.734632 38 H 11.857685 9.960254 9.809189 4.102894 5.626935 39 H 13.960910 12.182277 11.890209 5.843237 3.488146 40 H 12.523115 11.279113 10.552420 4.848433 3.489157 41 H 10.101779 8.806669 8.111383 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953964 12.122426 43 H 4.151282 2.777997 2.083207 5.076887 12.376307 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722387 4.145093 2.695377 1.567214 0.000000 16 C 5.119111 5.058555 3.898469 2.589745 1.478807 17 C 5.840236 5.742625 4.984928 3.820047 2.449963 18 C 6.404633 5.876225 5.301486 4.368021 2.816774 19 C 5.879503 4.964883 4.502340 3.883117 2.436574 20 C 4.945184 3.923187 3.175611 2.672040 1.469111 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687447 23 C 8.502751 8.397952 6.064491 4.789600 4.902267 24 C 8.809126 8.383292 6.024071 4.833443 4.741536 25 C 10.211660 9.655734 7.300484 6.185180 5.973819 26 C 11.292597 10.882779 8.498282 7.339367 7.182938 27 C 12.585344 12.073092 9.696013 8.585195 8.356603 28 C 12.903629 12.176253 9.858051 8.844191 8.509096 29 C 11.978361 11.100992 8.854005 7.920746 7.523685 30 C 10.614373 9.797952 7.527554 6.552801 6.198331 31 C 14.300184 13.511608 11.214418 10.236630 9.864615 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195886 5.483388 4.174776 2.766820 2.218762 35 H 7.461604 6.923774 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267813 9.315379 7.002117 5.728811 5.881810 38 H 11.217758 11.003845 8.617473 7.404307 7.351750 39 H 13.433024 13.014272 10.619997 9.482267 9.289091 40 H 12.408875 11.374625 9.222726 8.393187 7.925131 41 H 9.943200 8.982204 6.796777 5.918966 5.502743 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639136 3.742176 4.081579 3.659907 2.647774 22 C 3.118969 4.178465 4.709152 4.631646 3.880467 23 C 4.785138 5.668901 6.416717 6.694773 6.158035 24 C 4.863326 5.629857 6.078392 6.235090 5.775628 25 C 6.109164 6.702010 6.964778 7.140311 6.829947 26 C 7.157708 7.722967 8.095724 8.395591 8.120353 27 C 8.362831 8.826857 9.067006 9.361596 9.176830 28 C 8.660539 9.039443 9.057591 9.244992 9.132633 29 C 7.824185 8.191462 8.068128 8.127094 8.012991 30 C 6.522422 6.990639 6.963853 6.999214 6.783728 31 C 10.020196 10.327476 10.262281 10.451570 10.408366 32 H 5.667116 6.319749 7.009587 6.635766 5.801749 33 H 5.513832 6.104632 5.988969 4.901061 3.914423 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478053 4.396282 4.401357 3.723677 2.718978 37 H 5.620593 6.454103 7.289132 7.668448 7.171264 38 H 7.193182 7.819308 8.373694 8.754122 8.428556 39 H 9.210386 9.666816 9.977710 10.339383 10.163861 40 H 8.327904 8.616960 8.316902 8.281126 8.233464 41 H 5.995868 6.453236 6.283470 6.169625 5.937934 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343034 9.050655 9.479272 10.912341 33 H 5.011421 6.459032 8.787385 8.609846 9.786633 34 H 2.953470 3.075184 4.323906 4.700247 6.035565 35 H 4.926035 5.369082 6.841647 6.420005 7.126913 36 H 1.084759 2.125342 4.475127 3.907336 4.938959 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206992 7.351033 43 H 3.057452 4.072793 6.035226 6.085977 7.359050 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248399 13.644703 12.777361 11.402824 33 H 11.074523 12.194875 12.175692 11.024123 9.776400 34 H 6.941787 8.218896 8.687058 7.990331 6.669827 35 H 8.193546 9.051953 8.975091 8.017492 7.039202 36 H 6.269778 7.328696 7.303778 6.204586 4.915539 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631300 9.739450 9.746837 8.640128 7.374322 43 H 8.484745 9.690233 9.914070 8.977480 7.664010 31 32 33 34 35 31 C 0.000000 32 H 15.055511 0.000000 33 H 13.462516 4.166214 0.000000 34 H 10.077525 5.610823 6.084716 0.000000 35 H 10.094162 8.033223 6.981919 4.187721 0.000000 36 H 8.617827 6.902242 4.883701 3.962513 5.180001 37 H 6.628637 9.736496 9.759992 5.033679 7.658877 38 H 4.579181 11.773218 11.295935 6.817628 8.522588 39 H 2.673493 14.053230 13.177071 8.986848 9.937817 40 H 2.673744 13.256426 11.197336 8.613221 8.210622 41 H 4.593721 10.783832 8.886287 6.289823 6.408508 42 H 11.049273 5.198523 2.576441 4.789095 6.246652 43 H 11.269292 4.796671 3.546155 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633194 2.243273 0.000000 39 H 8.332287 4.693942 2.450941 0.000000 40 H 6.513237 6.336644 4.950816 4.297747 0.000000 41 H 4.096845 4.789742 4.289799 4.949459 2.475537 42 H 2.495793 7.477382 8.881634 10.716320 8.886677 43 H 3.193496 6.906276 8.548527 10.574664 9.391782 41 42 43 41 H 0.000000 42 H 6.535975 0.000000 43 H 7.008029 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200907 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3193050193 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000012 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2330 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2332 1500. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000980 0.000000093 -0.000000483 2 9 0.000000608 0.000001943 -0.000000450 3 9 0.000001300 -0.000000159 0.000000654 4 8 -0.000000472 -0.000000017 -0.000000195 5 1 -0.000000424 0.000000048 -0.000000209 6 7 0.000000848 -0.000000204 0.000000477 7 7 0.000000022 -0.000000147 0.000000074 8 7 0.000000404 -0.000000465 0.000000336 9 7 -0.000000310 -0.000000221 -0.000000062 10 7 -0.000000624 -0.000000518 -0.000000146 11 6 0.000000322 0.000000009 0.000000145 12 6 0.000000925 -0.000000501 0.000000598 13 6 0.000000261 -0.000000705 0.000000391 14 6 0.000000032 -0.000000270 0.000000081 15 6 0.000000541 0.000000343 0.000000104 16 6 0.000000342 0.000000893 -0.000000199 17 6 0.000000740 0.000001357 -0.000000181 18 6 0.000001322 0.000001272 0.000000120 19 6 0.000001590 0.000000743 0.000000397 20 6 0.000001147 0.000000306 0.000000379 21 6 0.000000100 -0.000000247 0.000000148 22 6 -0.000000344 -0.000000124 -0.000000086 23 6 -0.000001165 0.000000067 -0.000000542 24 6 -0.000000737 -0.000000106 -0.000000288 25 6 -0.000000709 -0.000000197 -0.000000237 26 6 -0.000001182 -0.000000073 -0.000000515 27 6 -0.000001186 -0.000000210 -0.000000490 28 6 -0.000000659 -0.000000371 -0.000000216 29 6 -0.000000159 -0.000000444 0.000000047 30 6 -0.000000202 -0.000000401 0.000000052 31 6 -0.000000658 -0.000000380 0.000000036 32 1 0.000000151 0.000000266 -0.000000028 33 1 0.000001255 -0.000000720 0.000000833 34 1 -0.000000116 0.000000951 -0.000000412 35 1 0.000001536 0.000001600 0.000000098 36 1 0.000000385 -0.000000571 0.000000391 37 1 -0.000001592 0.000000194 -0.000000791 38 1 -0.000001575 0.000000073 -0.000000730 39 1 -0.000001538 -0.000000068 -0.000000651 40 1 0.000000189 -0.000000608 0.000000330 41 1 0.000000144 -0.000000475 0.000000255 42 1 0.000000609 -0.000000894 0.000000615 43 1 -0.000000138 -0.000001062 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 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 0.000000128 RMS 0.000000031 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 27 58 DE= -1.05D-11 DEPred=-7.42D-12 R= 1.41D+00 Trust test= 1.41D+00 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -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 --- 0.00058 0.00201 0.00221 0.00340 0.00920 Eigenvalues --- 0.01206 0.01516 0.01528 0.01586 0.01819 Eigenvalues --- 0.01862 0.01936 0.01960 0.02026 0.02112 Eigenvalues --- 0.02126 0.02165 0.02170 0.02185 0.02214 Eigenvalues --- 0.02222 0.02234 0.02243 0.02272 0.02405 Eigenvalues --- 0.02448 0.02535 0.02592 0.02619 0.02696 Eigenvalues --- 0.02872 0.03678 0.04080 0.05285 0.05627 Eigenvalues --- 0.05721 0.05887 0.06555 0.06646 0.07545 Eigenvalues --- 0.07773 0.08460 0.09173 0.10133 0.12594 Eigenvalues --- 0.13007 0.14383 0.15810 0.15893 0.15943 Eigenvalues --- 0.15984 0.16002 0.16004 0.16015 0.16115 Eigenvalues --- 0.16619 0.17792 0.19705 0.20404 0.21253 Eigenvalues --- 0.22008 0.22386 0.22871 0.22907 0.23983 Eigenvalues --- 0.24135 0.24321 0.24344 0.24547 0.24993 Eigenvalues --- 0.25192 0.25819 0.25992 0.26969 0.27816 Eigenvalues --- 0.29156 0.29980 0.30788 0.32011 0.32463 Eigenvalues --- 0.33274 0.34191 0.34391 0.34991 0.35084 Eigenvalues --- 0.35284 0.35351 0.35417 0.35462 0.35474 Eigenvalues --- 0.35499 0.35634 0.35736 0.35824 0.35949 Eigenvalues --- 0.35987 0.36364 0.36869 0.40611 0.42325 Eigenvalues --- 0.42768 0.43476 0.44161 0.46034 0.46393 Eigenvalues --- 0.46967 0.48066 0.48361 0.49106 0.49827 Eigenvalues --- 0.50814 0.51482 0.52326 0.53004 0.53533 Eigenvalues --- 0.54531 0.56435 0.57058 0.59196 0.60897 Eigenvalues --- 0.65124 0.67628 1.32410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.48165770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73149 0.26851 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 0.00000 -0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 -0.00000 0.00000 2.11431 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 -0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00972 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18530 D23 2.25164 0.00000 0.00000 0.00001 0.00001 2.25165 D24 0.09529 0.00000 0.00000 0.00001 0.00001 0.09529 D25 -1.97488 0.00000 0.00000 0.00001 0.00001 -1.97487 D26 -0.00793 -0.00000 -0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 0.00000 0.00000 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03862 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07712 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56587 D61 2.31372 0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 -0.00000 0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09334 0.00000 0.00000 0.00002 0.00002 -0.09332 D76 3.02133 0.00000 0.00000 0.00002 0.00002 3.02134 D77 1.24513 0.00000 0.00000 0.00002 0.00002 1.24515 D78 -1.92339 0.00000 0.00000 0.00002 0.00002 -1.92337 D79 -2.68967 0.00000 0.00000 0.00002 0.00002 -2.68965 D80 0.42500 0.00000 0.00000 0.00001 0.00002 0.42502 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 0.00000 -0.00000 0.00000 0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13932 -0.00000 -0.00000 0.00001 0.00000 -3.13931 D86 0.00227 -0.00000 -0.00000 0.00001 0.00001 0.00227 D87 0.00173 -0.00000 -0.00000 0.00001 0.00001 0.00174 D88 -3.13987 0.00000 -0.00000 0.00001 0.00001 -3.13986 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D91 0.00021 0.00000 -0.00000 0.00000 0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000090 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.262606D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728871 5.277920 7.316794 2 9 0 -1.125668 7.880325 3.771401 3 9 0 3.832370 9.717970 3.954476 4 8 0 3.138747 5.678174 4.877465 5 1 0 3.377162 5.429820 3.958302 6 7 0 5.322728 7.403092 0.970472 7 7 0 4.498311 5.999975 2.520846 8 7 0 4.998402 7.112426 3.111054 9 7 0 2.015995 7.547901 8.471431 10 7 0 -0.444588 9.372476 15.439484 11 6 0 4.713125 6.224594 1.238916 12 6 0 5.480123 7.934851 2.169651 13 6 0 4.933350 7.261391 4.555580 14 6 0 3.529282 6.988480 5.058571 15 6 0 2.380154 8.044999 4.919175 16 6 0 1.043551 7.521097 4.564369 17 6 0 0.089437 8.349171 4.105290 18 6 0 0.282146 9.779903 4.196207 19 6 0 1.557729 10.217354 4.183387 20 6 0 2.589046 9.396520 4.382481 21 6 0 3.037556 7.616456 6.290602 22 6 0 2.288306 6.928971 7.362208 23 6 0 1.086639 5.483340 8.893711 24 6 0 1.331618 6.744125 9.356563 25 6 0 0.942205 7.293464 10.668427 26 6 0 0.248440 6.521601 11.607190 27 6 0 -0.110373 7.050907 12.833826 28 6 0 0.222753 8.373322 13.143669 29 6 0 0.915613 9.154605 12.215029 30 6 0 1.269310 8.614591 10.990478 31 6 0 -0.146583 8.926242 14.413876 32 1 0 4.420040 5.514108 0.479329 33 1 0 5.925479 8.891629 2.398533 34 1 0 0.837038 6.467195 4.690635 35 1 0 -0.579584 10.399882 4.437324 36 1 0 3.644164 8.421692 6.691005 37 1 0 0.576012 4.668829 9.384849 38 1 0 -0.017379 5.494967 11.384262 39 1 0 -0.647609 6.444898 13.553952 40 1 0 1.173624 10.179475 12.455467 41 1 0 1.805919 9.213398 10.265677 42 1 0 5.276790 8.258760 4.810323 43 1 0 5.594751 6.525099 5.018714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243159 0.000000 3 F 5.953480 5.290803 0.000000 4 O 2.845747 4.925250 4.201544 0.000000 5 H 3.744249 5.129852 4.312245 0.981520 0.000000 6 N 7.596576 7.046614 4.060063 4.796844 4.075065 7 N 5.585004 6.060425 4.040082 2.739639 1.910061 8 N 5.634136 6.207251 2.976550 2.938639 2.485439 9 N 2.562897 5.663112 5.330225 4.203932 5.167918 10 N 9.352401 11.782807 12.260389 11.749230 12.726659 11 C 6.836853 6.576202 4.511505 4.002035 3.132335 12 C 6.901033 6.797430 3.013338 4.231654 3.727854 13 C 4.671953 6.140824 2.758309 2.414702 2.476512 14 C 3.356645 4.911289 2.959899 1.379209 1.913936 15 C 3.718800 3.692600 2.416279 2.485772 2.959132 16 C 3.616262 2.337382 3.602184 2.807890 3.191629 17 C 4.736463 1.344537 3.988220 4.126593 4.399244 18 C 5.665591 2.402249 3.558983 5.044647 5.344057 19 C 5.851969 3.582187 2.340037 4.856493 5.126546 20 C 5.129616 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873237 3.241230 2.400861 3.215016 22 C 1.743846 5.045215 4.666400 2.908898 3.875517 23 C 1.715030 6.072718 7.061669 4.514348 5.441289 24 C 2.543270 6.206709 6.654326 4.946138 5.920546 25 C 3.989323 7.224228 7.701196 6.400718 7.377530 26 C 4.705945 8.070557 9.034675 7.372546 8.335849 27 C 6.079799 9.156763 10.074786 8.703152 9.672939 28 C 6.767746 9.481598 9.963869 9.170440 10.148176 29 C 6.299427 8.779834 8.778473 8.418298 9.386521 30 C 4.984027 7.641344 7.569150 7.034647 8.002331 31 C 8.197326 10.738475 11.218643 10.596531 11.574142 32 H 7.351809 6.869614 5.485841 4.583910 3.632899 33 H 7.406733 7.254391 2.735855 4.923137 4.572846 34 H 3.017689 2.587305 4.481237 2.440353 2.839839 35 H 6.313066 2.662673 4.490376 6.026129 6.370777 36 H 3.734067 5.618583 3.033867 3.327351 4.060819 37 H 2.444776 6.687318 8.098558 5.282319 6.154101 38 H 4.431794 8.054433 9.373155 7.234162 8.165295 39 H 6.775813 9.898853 11.087522 9.497672 10.454935 40 H 7.123166 9.272855 8.919011 9.030478 9.980812 41 H 4.918316 7.248925 6.647733 6.580810 7.521120 42 H 5.268352 6.497233 2.224436 3.351889 3.512467 43 H 4.667082 6.968247 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630794 6.149636 0.000000 10 N 15.700087 14.237177 13.664704 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339656 7.201552 14.603336 13 C 3.608974 2.433222 1.453643 4.891517 12.322267 14 C 4.483403 2.890710 2.442641 3.774997 11.368309 15 C 4.966190 3.797459 3.315752 3.605307 10.973526 16 C 5.589399 4.292455 4.233200 4.026351 11.131500 17 C 6.173288 5.240931 5.159068 4.839096 11.392818 18 C 6.439105 5.905146 5.525944 5.124998 11.274103 19 C 5.693690 5.403458 4.756964 5.071815 11.463979 20 C 4.805058 4.318275 3.555082 4.523858 11.465637 21 C 5.794076 4.354064 3.769415 2.409212 9.945400 22 C 7.091318 5.402401 5.044857 1.299078 8.870277 23 C 9.187362 7.247057 7.169026 2.303136 7.766413 24 C 9.310731 7.570253 7.251712 1.377638 6.860398 25 C 10.641961 8.983433 8.579008 2.458567 5.385952 26 C 11.818003 10.044658 9.751694 3.743064 4.826412 27 C 13.053038 11.344690 10.983427 4.878416 3.505829 28 C 13.233965 11.694338 11.182578 5.072164 2.591219 29 C 12.203710 10.805767 10.184401 4.219818 3.506383 30 C 10.876509 9.433839 8.845786 2.835659 4.827576 31 C 14.593097 13.098941 12.550481 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197464 33 H 2.149049 3.226985 2.129020 7.346411 14.521548 34 H 5.902282 4.281495 4.497594 4.105153 11.208076 35 H 7.472422 6.986922 6.609106 5.580756 11.050851 36 H 6.048109 4.897398 4.045267 2.566001 9.703493 37 H 10.040381 8.016914 8.055383 3.346183 7.734631 38 H 11.857686 9.960253 9.809190 4.102894 5.626935 39 H 13.960911 12.182277 11.890212 5.843237 3.488146 40 H 12.523118 11.279116 10.552429 4.848434 3.489157 41 H 10.101782 8.806672 8.111391 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953970 12.122442 43 H 4.151281 2.777999 2.083207 5.076896 12.376333 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612099 1.516208 0.000000 15 C 4.722387 4.145096 2.695376 1.567214 0.000000 16 C 5.119115 5.058561 3.898470 2.589745 1.478807 17 C 5.840241 5.742635 4.984930 3.820047 2.449963 18 C 6.404637 5.876233 5.301486 4.368021 2.816773 19 C 5.879504 4.964889 4.502340 3.883117 2.436574 20 C 4.945183 3.923190 3.175611 2.672040 1.469110 21 C 5.501304 4.801015 2.594303 1.467668 1.580075 22 C 6.623489 6.177551 3.870907 2.617309 2.687446 23 C 8.502750 8.397952 6.064490 4.789599 4.902267 24 C 8.809126 8.383295 6.024075 4.833443 4.741531 25 C 10.211660 9.655737 7.300491 6.185181 5.973809 26 C 11.292597 10.882782 8.498287 7.339368 7.182931 27 C 12.585344 12.073096 9.696020 8.585196 8.356593 28 C 12.903629 12.176259 9.858063 8.844193 8.509082 29 C 11.978361 11.100999 8.854018 7.920749 7.523669 30 C 10.614373 9.797958 7.527566 6.552803 6.198316 31 C 14.300184 13.511615 11.214431 10.236633 9.864600 32 H 1.080583 3.137030 4.464561 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054570 4.431675 34 H 5.195890 5.483395 4.174777 2.766820 2.218762 35 H 7.461609 6.923782 6.344805 5.376466 3.812834 36 H 5.974545 4.904121 2.751061 2.175347 2.208846 37 H 9.267812 9.315379 7.002115 5.728810 5.881811 38 H 11.217757 11.003846 8.617475 7.404307 7.351747 39 H 13.433024 13.014276 10.620003 9.482268 9.289082 40 H 12.408875 11.374633 9.222742 8.393190 7.925112 41 H 9.943200 8.982210 6.796791 5.918969 5.502726 42 H 4.148554 2.668222 1.085169 2.174632 2.906551 43 H 3.892871 3.180834 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639134 3.742174 4.081577 3.659906 2.647775 22 C 3.118964 4.178458 4.709146 4.631643 3.880466 23 C 4.785135 5.668896 6.416713 6.694772 6.158036 24 C 4.863311 5.629836 6.078372 6.235078 5.775623 25 C 6.109141 6.701977 6.964745 7.140291 6.829937 26 C 7.157690 7.722940 8.095698 8.395575 8.120346 27 C 8.362807 8.826821 9.066970 9.361574 9.176819 28 C 8.660508 9.039395 9.057542 9.244960 9.132617 29 C 7.824150 8.191408 8.068071 8.127055 8.012971 30 C 6.522390 6.990591 6.963803 6.999180 6.783711 31 C 10.020162 10.327423 10.262227 10.451534 10.408348 32 H 5.667119 6.319754 7.009590 6.635766 5.801746 33 H 5.513840 6.104643 5.988979 4.901070 3.914428 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307280 2.182487 1.088617 2.160071 3.324147 36 H 3.478052 4.396279 4.401355 3.723676 2.718979 37 H 5.620592 6.454101 7.289131 7.668449 7.171266 38 H 7.193172 7.819292 8.373680 8.754114 8.428553 39 H 9.210366 9.666784 9.977679 10.339364 10.163852 40 H 8.327864 8.616898 8.316836 8.281080 8.233440 41 H 5.995832 6.453183 6.283413 6.169586 5.937914 42 H 4.304062 5.235826 5.257136 4.249770 2.949832 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332615 7.343034 9.050654 9.479270 10.912339 33 H 5.011424 6.459034 8.787386 8.609850 9.786638 34 H 2.953468 3.075178 4.323901 4.700232 6.035542 35 H 4.926032 5.369075 6.841642 6.419982 7.126873 36 H 1.084759 2.125343 4.475127 3.907339 4.938964 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760063 4.148674 6.475676 6.206996 7.351041 43 H 3.057451 4.072794 6.035225 6.085984 7.359064 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926717 13.248396 13.644700 12.777358 11.402821 33 H 11.074528 12.194881 12.175700 11.024133 9.776409 34 H 6.941768 8.218873 8.687028 7.990297 6.669796 35 H 8.193514 9.051909 8.975029 8.017420 7.039140 36 H 6.269782 7.328701 7.303785 6.204595 4.915547 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631305 9.739458 9.746850 8.640143 7.374335 43 H 8.484755 9.690247 9.914091 8.977504 7.664031 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462526 4.166214 0.000000 34 H 10.077492 5.610827 6.084723 0.000000 35 H 10.094093 8.033227 6.981929 4.187721 0.000000 36 H 8.617835 6.902242 4.883703 3.962511 5.179996 37 H 6.628637 9.736495 9.759992 5.033676 7.658875 38 H 4.579181 11.773216 11.295938 6.817617 8.522571 39 H 2.673493 14.053228 13.177077 8.986827 9.937778 40 H 2.673744 13.256422 11.197347 8.613183 8.210538 41 H 4.593721 10.783830 8.886297 6.289790 6.408438 42 H 11.049287 5.198523 2.576441 4.789095 6.246650 43 H 11.269316 4.796672 3.546152 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633195 2.243273 0.000000 39 H 8.332291 4.693942 2.450941 0.000000 40 H 6.513247 6.336644 4.950816 4.297747 0.000000 41 H 4.096856 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477380 8.881636 10.716327 8.886695 43 H 3.193495 6.906273 8.548531 10.574676 9.391811 41 42 43 41 H 0.000000 42 H 6.535990 0.000000 43 H 7.008054 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200917 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3199114190 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000013 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1209 255. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2559 1750. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001013 0.000000210 -0.000000529 2 9 0.000000597 0.000001945 -0.000000508 3 9 0.000001313 -0.000000141 0.000000692 4 8 -0.000000484 -0.000000032 -0.000000098 5 1 -0.000000414 0.000000051 -0.000000268 6 7 0.000000827 -0.000000286 0.000000663 7 7 0.000000019 -0.000000299 0.000000055 8 7 0.000000436 -0.000000435 0.000000454 9 7 -0.000000151 -0.000000235 -0.000000094 10 7 -0.000000615 -0.000000441 0.000000115 11 6 0.000000428 0.000000124 0.000000019 12 6 0.000000859 -0.000000392 0.000000353 13 6 0.000000250 -0.000000717 0.000000415 14 6 0.000000122 -0.000000175 0.000000104 15 6 0.000000326 0.000000276 0.000000209 16 6 0.000000393 0.000000864 -0.000000175 17 6 0.000000811 0.000001312 -0.000000158 18 6 0.000001266 0.000001324 0.000000055 19 6 0.000001591 0.000000686 0.000000402 20 6 0.000001228 0.000000312 0.000000404 21 6 0.000000044 -0.000000223 0.000000101 22 6 -0.000000376 -0.000000152 -0.000000121 23 6 -0.000001272 0.000000012 -0.000000567 24 6 -0.000000730 -0.000000123 -0.000000278 25 6 -0.000000737 -0.000000200 -0.000000264 26 6 -0.000001265 -0.000000095 -0.000000411 27 6 -0.000001140 -0.000000058 -0.000000458 28 6 -0.000000647 -0.000000292 -0.000000082 29 6 -0.000000236 -0.000000588 0.000000183 30 6 -0.000000202 -0.000000262 0.000000107 31 6 -0.000000567 -0.000000596 -0.000000511 32 1 0.000000178 0.000000239 0.000000010 33 1 0.000001245 -0.000000730 0.000000842 34 1 -0.000000112 0.000000999 -0.000000413 35 1 0.000001518 0.000001599 0.000000066 36 1 0.000000383 -0.000000592 0.000000378 37 1 -0.000001602 0.000000196 -0.000000775 38 1 -0.000001588 0.000000071 -0.000000754 39 1 -0.000001522 -0.000000069 -0.000000681 40 1 0.000000228 -0.000000637 0.000000320 41 1 0.000000156 -0.000000486 0.000000241 42 1 0.000000612 -0.000000894 0.000000610 43 1 -0.000000157 -0.000001068 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 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 0.000000243 RMS 0.000000067 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 27 59 DE= -1.36D-11 DEPred=-7.26D-12 R= 1.88D+00 Trust test= 1.88D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -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 --- 0.00060 0.00197 0.00316 0.00436 0.00950 Eigenvalues --- 0.01226 0.01522 0.01530 0.01581 0.01822 Eigenvalues --- 0.01864 0.01942 0.01962 0.02036 0.02114 Eigenvalues --- 0.02131 0.02167 0.02172 0.02186 0.02215 Eigenvalues --- 0.02227 0.02235 0.02247 0.02277 0.02411 Eigenvalues --- 0.02452 0.02534 0.02597 0.02627 0.02748 Eigenvalues --- 0.02878 0.03667 0.04005 0.05321 0.05623 Eigenvalues --- 0.05727 0.05879 0.06555 0.06658 0.07550 Eigenvalues --- 0.07797 0.08551 0.09173 0.10084 0.12579 Eigenvalues --- 0.13016 0.14288 0.15779 0.15883 0.15940 Eigenvalues --- 0.15997 0.16004 0.16014 0.16016 0.16120 Eigenvalues --- 0.16622 0.17724 0.19596 0.20413 0.21255 Eigenvalues --- 0.21989 0.22301 0.22850 0.22901 0.23971 Eigenvalues --- 0.24152 0.24331 0.24374 0.24559 0.24994 Eigenvalues --- 0.25201 0.25857 0.25989 0.26981 0.27750 Eigenvalues --- 0.29227 0.29995 0.30795 0.31966 0.32447 Eigenvalues --- 0.33285 0.34155 0.34413 0.34989 0.35086 Eigenvalues --- 0.35298 0.35349 0.35411 0.35459 0.35473 Eigenvalues --- 0.35491 0.35633 0.35740 0.35828 0.35942 Eigenvalues --- 0.35987 0.36358 0.36787 0.40651 0.42370 Eigenvalues --- 0.42769 0.43728 0.43917 0.46039 0.46416 Eigenvalues --- 0.46960 0.47864 0.48274 0.49082 0.49869 Eigenvalues --- 0.50765 0.51552 0.52383 0.52987 0.53407 Eigenvalues --- 0.54484 0.56416 0.56984 0.59186 0.60904 Eigenvalues --- 0.65098 0.67510 1.36132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.05340139D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.03155424D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96160 -0.00000 0.00000 0.00000 0.00000 2.96160 R22 2.77349 -0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94634 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 0.00001 0.00001 3.13975 D5 -0.81310 -0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00972 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00001 -0.00001 -0.87137 D21 -3.02772 -0.00000 0.00000 -0.00001 -0.00001 -3.02773 D22 1.18530 -0.00000 0.00000 -0.00001 -0.00001 1.18529 D23 2.25165 -0.00000 0.00000 -0.00001 -0.00001 2.25164 D24 0.09529 -0.00000 0.00000 -0.00001 -0.00001 0.09528 D25 -1.97487 -0.00000 0.00000 -0.00001 -0.00001 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00001 -0.00001 -3.14052 D30 1.14929 -0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 -0.00000 -1.35165 D32 -2.66014 -0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 -0.00000 -3.01954 D34 0.76272 -0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 -0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03862 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07712 -0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09332 -0.00000 0.00000 -0.00003 -0.00003 -0.09335 D76 3.02134 -0.00000 0.00000 -0.00003 -0.00003 3.02132 D77 1.24515 -0.00000 0.00000 -0.00003 -0.00003 1.24512 D78 -1.92337 -0.00000 0.00000 -0.00003 -0.00003 -1.92339 D79 -2.68965 -0.00000 0.00000 -0.00003 -0.00003 -2.68967 D80 0.42502 -0.00000 0.00000 -0.00002 -0.00002 0.42499 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.14028 -0.00000 0.00000 -0.00001 -0.00001 3.14027 D84 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13931 -0.00000 0.00000 -0.00008 -0.00008 -3.13939 D86 0.00227 -0.00000 0.00000 -0.00008 -0.00008 0.00219 D87 0.00174 -0.00000 0.00000 -0.00009 -0.00009 0.00165 D88 -3.13986 -0.00000 0.00000 -0.00009 -0.00009 -3.13995 D89 -3.14139 -0.00000 0.00000 -0.00001 -0.00001 -3.14140 D90 0.00052 -0.00000 0.00000 -0.00001 -0.00001 0.00051 D91 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D92 -3.14107 0.00000 0.00000 -0.00001 -0.00001 -3.14108 D93 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14152 D94 0.00006 0.00000 0.00000 0.00001 0.00001 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00007 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 0.00001 0.00001 3.14100 D100 -0.00040 -0.00000 0.00000 0.00000 0.00000 -0.00039 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000377 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-4.259039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728840 5.277938 7.316784 2 9 0 -1.125674 7.880254 3.771341 3 9 0 3.832331 9.717982 3.954462 4 8 0 3.138763 5.678182 4.877477 5 1 0 3.377193 5.429823 3.958319 6 7 0 5.322751 7.403096 0.970489 7 7 0 4.498355 5.999976 2.520872 8 7 0 4.998414 7.112445 3.111072 9 7 0 2.015976 7.547914 8.471429 10 7 0 -0.444503 9.372451 15.439527 11 6 0 4.713174 6.224586 1.238941 12 6 0 5.480122 7.934873 2.169664 13 6 0 4.933344 7.261424 4.555596 14 6 0 3.529275 6.988496 5.058574 15 6 0 2.380132 8.044996 4.919159 16 6 0 1.043541 7.521069 4.564341 17 6 0 0.089419 8.349123 4.105243 18 6 0 0.282103 9.779860 4.196152 19 6 0 1.557680 10.217331 4.183343 20 6 0 2.589008 9.396516 4.382456 21 6 0 3.037527 7.616475 6.290595 22 6 0 2.288281 6.928986 7.362202 23 6 0 1.086613 5.483356 8.893705 24 6 0 1.331599 6.744137 9.356560 25 6 0 0.942201 7.293471 10.668430 26 6 0 0.248352 6.521638 11.607157 27 6 0 -0.110438 7.050936 12.833803 28 6 0 0.222792 8.373314 13.143693 29 6 0 0.915732 9.154568 12.215088 30 6 0 1.269407 8.614562 10.990526 31 6 0 -0.146518 8.926224 14.413911 32 1 0 4.420114 5.514085 0.479360 33 1 0 5.925453 8.891664 2.398540 34 1 0 0.837044 6.467164 4.690611 35 1 0 -0.579640 10.399825 4.437253 36 1 0 3.644120 8.421722 6.690998 37 1 0 0.575992 4.668842 9.384845 38 1 0 -0.017553 5.495035 11.384190 39 1 0 -0.647739 6.444950 13.553900 40 1 0 1.173824 10.179409 12.455562 41 1 0 1.806077 9.213346 10.265753 42 1 0 5.276764 8.258803 4.810331 43 1 0 5.594752 6.525148 5.018744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243135 0.000000 3 F 5.953476 5.290802 0.000000 4 O 2.845751 4.925249 4.201545 0.000000 5 H 3.744252 5.129853 4.312248 0.981520 0.000000 6 N 7.596575 7.046604 4.060067 4.796841 4.075062 7 N 5.585009 6.060431 4.040092 2.739640 1.910061 8 N 5.634141 6.207248 2.976555 2.938639 2.485438 9 N 2.562897 5.663147 5.330228 4.203931 5.167918 10 N 9.352401 11.782920 12.260401 11.749227 12.726658 11 C 6.836854 6.576202 4.511514 4.002033 3.132334 12 C 6.901034 6.797418 3.013337 4.231651 3.727851 13 C 4.671962 6.140823 2.758309 2.414702 2.476512 14 C 3.356648 4.911288 2.959899 1.379209 1.913936 15 C 3.718790 3.692601 2.416279 2.485773 2.959134 16 C 3.616244 2.337382 3.602184 2.807889 3.191631 17 C 4.736441 1.344537 3.988220 4.126593 4.399246 18 C 5.665571 2.402249 3.558983 5.044647 5.344059 19 C 5.851953 3.582186 2.340037 4.856492 5.126549 20 C 5.129606 4.058493 1.353651 3.791211 4.066422 21 C 2.869578 4.873239 3.241229 2.400861 3.215017 22 C 1.743846 5.045223 4.666399 2.908899 3.875518 23 C 1.715030 6.072721 7.061668 4.514351 5.441292 24 C 2.543270 6.206740 6.654328 4.946139 5.920547 25 C 3.989323 7.224282 7.701200 6.400718 7.377531 26 C 4.705946 8.070551 9.034670 7.372549 8.335852 27 C 6.079799 9.156784 10.074783 8.703154 9.672941 28 C 6.767746 9.481690 9.963878 9.170439 10.148176 29 C 6.299427 8.779981 8.778492 8.418294 9.386520 30 C 4.984026 7.641482 7.569169 7.034643 8.002329 31 C 8.197326 10.738579 11.218653 10.596529 11.574142 32 H 7.351809 6.869619 5.485853 4.583909 3.632897 33 H 7.406734 7.254373 2.735847 4.923133 4.572842 34 H 3.017672 2.587304 4.481236 2.440352 2.839839 35 H 6.313043 2.662673 4.490376 6.026129 6.370779 36 H 3.734071 5.618587 3.033866 3.327350 4.060819 37 H 2.444776 6.687320 8.098556 5.282322 6.154104 38 H 4.431795 8.054358 9.373140 7.234169 8.165300 39 H 6.775814 9.898837 11.087514 9.497676 10.454938 40 H 7.123166 9.273052 8.919040 9.030471 9.980809 41 H 4.918315 7.249116 6.647763 6.580802 7.521116 42 H 5.268361 6.497231 2.224434 3.351889 3.512467 43 H 4.667097 6.968246 3.799081 2.601767 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630795 6.149633 0.000000 10 N 15.700084 14.237173 13.664691 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831664 15.432672 12 C 1.321201 2.197963 1.339657 7.201547 14.603325 13 C 3.608974 2.433222 1.453642 4.891509 12.322242 14 C 4.483401 2.890713 2.442641 3.774996 11.368304 15 C 4.966189 3.797468 3.315755 3.605318 10.973552 16 C 5.589394 4.292462 4.233200 4.026374 11.131558 17 C 6.173281 5.240939 5.159067 4.839126 11.392905 18 C 6.439102 5.905156 5.525946 5.125026 11.274193 19 C 5.693690 5.403468 4.756967 5.071834 11.464041 20 C 4.805059 4.318286 3.555086 4.523869 11.465670 21 C 5.794075 4.354068 3.769415 2.409211 9.945398 22 C 7.091317 5.402404 5.044857 1.299078 8.870277 23 C 9.187361 7.247060 7.169028 2.303136 7.766413 24 C 9.310730 7.570254 7.251710 1.377638 6.860398 25 C 10.641959 8.983433 8.579003 2.458567 5.385952 26 C 11.818002 10.044662 9.751697 3.743064 4.826412 27 C 13.053037 11.344692 10.983426 4.878415 3.505828 28 C 13.233963 11.694336 11.182568 5.072164 2.591219 29 C 12.203707 10.805761 10.184383 4.219817 3.506383 30 C 10.876506 9.433834 8.845770 2.835658 4.827576 31 C 14.593094 13.098937 12.550469 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590082 16.197472 33 H 2.149050 3.226985 2.129019 7.346403 14.521530 34 H 5.902274 4.281499 4.497591 4.105178 11.208133 35 H 7.472419 6.986933 6.609107 5.580788 11.050964 36 H 6.048109 4.897400 4.045267 2.565994 9.703478 37 H 10.040380 8.016918 8.055385 3.346183 7.734632 38 H 11.857686 9.960261 9.809201 4.102894 5.626935 39 H 13.960910 12.182282 11.890216 5.843238 3.488145 40 H 12.523115 11.279106 10.552405 4.848433 3.489157 41 H 10.101778 8.806662 8.111366 2.457096 5.644321 42 H 3.934302 3.309055 2.068598 4.953961 12.122414 43 H 4.151282 2.777995 2.083207 5.076880 12.376286 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481911 2.538734 0.000000 14 C 4.071213 3.612096 1.516208 0.000000 15 C 4.722392 4.145092 2.695377 1.567214 0.000000 16 C 5.119117 5.058553 3.898469 2.589744 1.478807 17 C 5.840245 5.742625 4.984929 3.820047 2.449963 18 C 6.404644 5.876226 5.301486 4.368021 2.816774 19 C 5.879512 4.964884 4.502340 3.883117 2.436574 20 C 4.945191 3.923187 3.175611 2.672040 1.469111 21 C 5.501305 4.801013 2.594303 1.467668 1.580074 22 C 6.623490 6.177549 3.870906 2.617309 2.687447 23 C 8.502751 8.397951 6.064492 4.789600 4.902265 24 C 8.809127 8.383291 6.024069 4.833443 4.741538 25 C 10.211661 9.655732 7.300479 6.185180 5.973823 26 C 11.292598 10.882781 8.498291 7.339369 7.182925 27 C 12.585345 12.073093 9.696018 8.585196 8.356595 28 C 12.903630 12.176250 9.858043 8.844189 8.509104 29 C 11.978363 11.100985 8.853983 7.920743 7.523709 30 C 10.614374 9.797944 7.527533 6.552797 6.198356 31 C 14.300185 13.511604 11.214407 10.236628 9.864625 32 H 1.080583 3.137030 4.464560 4.892513 5.502623 33 H 3.150809 1.079886 2.880078 4.054565 4.431667 34 H 5.195889 5.483386 4.174776 2.766820 2.218763 35 H 7.461615 6.923775 6.344805 5.376466 3.812834 36 H 5.974547 4.904120 2.751060 2.175347 2.208846 37 H 9.267813 9.315379 7.002117 5.728812 5.881809 38 H 11.217759 11.003851 8.617495 7.404312 7.351723 39 H 13.433025 13.014276 10.620009 9.482270 9.289074 40 H 12.408877 11.374614 9.222695 8.393182 7.925167 41 H 9.943201 8.982192 6.796742 5.918960 5.502786 42 H 4.148554 2.668222 1.085169 2.174631 2.906550 43 H 3.892869 3.180837 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639136 3.742176 4.081579 3.659906 2.647775 22 C 3.118969 4.178465 4.709151 4.631645 3.880467 23 C 4.785136 5.668897 6.416711 6.694769 6.158034 24 C 4.863329 5.629860 6.078393 6.235091 5.775630 25 C 6.109172 6.702020 6.964786 7.140317 6.829952 26 C 7.157685 7.722932 8.095687 8.395564 8.120338 27 C 8.362817 8.826834 9.066980 9.361577 9.176820 28 C 8.660556 9.039466 9.057614 9.245008 9.132644 29 C 7.824231 8.191528 8.068198 8.127145 8.013021 30 C 6.522469 6.990705 6.963922 6.999265 6.783759 31 C 10.020216 10.327504 10.262310 10.451591 10.408379 32 H 5.667125 6.319762 7.009601 6.635778 5.801757 33 H 5.513827 6.104628 5.988965 4.901057 3.914418 34 H 1.081342 2.107930 3.395056 3.852323 3.427162 35 H 3.307280 2.182487 1.088617 2.160071 3.324148 36 H 3.478054 4.396283 4.401358 3.723678 2.718980 37 H 5.620592 6.454101 7.289129 7.668445 7.171264 38 H 7.193128 7.819229 8.373614 8.754064 8.428523 39 H 9.210355 9.666768 9.977659 10.339345 10.163840 40 H 8.327972 8.617059 8.317010 8.281206 8.233511 41 H 5.995946 6.453347 6.283590 6.169716 5.937989 42 H 4.304061 5.235824 5.257135 4.249769 2.949831 43 H 4.681011 5.871121 6.284428 5.534262 4.205248 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406202 3.776879 2.419858 28 C 7.447179 6.306977 5.211568 4.269197 2.794733 29 C 6.478222 5.512495 4.953644 3.762221 2.420028 30 C 5.119744 4.128439 3.772868 2.484392 1.398604 31 C 8.822802 7.722940 6.621679 5.702905 4.228453 32 H 6.332618 7.343036 9.050656 9.479274 10.912344 33 H 5.011419 6.459030 8.787383 8.609843 9.786629 34 H 2.953470 3.075186 4.323905 4.700253 6.035575 35 H 4.926034 5.369080 6.841640 6.420006 7.126922 36 H 1.084759 2.125341 4.475127 3.907335 4.938956 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064589 4.650264 3.402033 40 H 6.931727 6.144068 5.894688 4.629233 3.402371 41 H 4.457392 3.725779 4.038932 2.673715 2.143444 42 H 2.760063 4.148673 6.475678 6.206990 7.351029 43 H 3.057450 4.072792 6.035227 6.085973 7.359042 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452619 3.717733 32 H 11.926719 13.248399 13.644707 12.777368 11.402830 33 H 11.074526 12.194875 12.175686 11.024111 9.776389 34 H 6.941767 8.218886 8.687076 7.990374 6.669872 35 H 8.193500 9.051921 8.975118 8.017576 7.039285 36 H 6.269783 7.328698 7.303773 6.204573 4.915526 37 H 2.911850 4.247455 5.289310 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397453 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082522 42 H 8.631309 9.739455 9.746828 8.640105 7.374299 43 H 8.484762 9.690242 9.914053 8.977440 7.663970 31 32 33 34 35 31 C 0.000000 32 H 15.055515 0.000000 33 H 13.462509 4.166214 0.000000 34 H 10.077545 5.610828 6.084710 0.000000 35 H 10.094196 8.033238 6.981915 4.187721 0.000000 36 H 8.617821 6.902244 4.883699 3.962514 5.180000 37 H 6.628637 9.736497 9.759990 5.033680 7.658872 38 H 4.579181 11.773215 11.295943 6.817578 8.522491 39 H 2.673492 14.053229 13.177075 8.986822 9.937753 40 H 2.673744 13.256435 11.197319 8.613283 8.210755 41 H 4.593721 10.783841 8.886269 6.289893 6.408650 42 H 11.049261 5.198523 2.576441 4.789093 6.246649 43 H 11.269272 4.796669 3.546157 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545658 0.000000 38 H 6.633205 2.243273 0.000000 39 H 8.332293 4.693943 2.450941 0.000000 40 H 6.513219 6.336644 4.950816 4.297746 0.000000 41 H 4.096821 4.789742 4.289798 4.949458 2.475537 42 H 2.495792 7.477382 8.881657 10.716333 8.886642 43 H 3.193492 6.906277 8.548567 10.574687 9.391724 41 42 43 41 H 0.000000 42 H 6.535935 0.000000 43 H 7.007965 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200900 0.0637569 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3188628969 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000032 -0.000033 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1936 34. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2323. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2462 1662. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 5 cycles NFock= 5 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 0.000000219 -0.000000515 2 9 0.000000551 0.000001915 -0.000000487 3 9 0.000001245 -0.000000157 0.000000719 4 8 -0.000000544 -0.000000044 -0.000000039 5 1 -0.000000409 0.000000035 -0.000000291 6 7 0.000000806 -0.000000301 0.000000496 7 7 0.000000039 -0.000000153 0.000000071 8 7 0.000000336 -0.000000443 0.000000291 9 7 -0.000000228 -0.000000254 -0.000000028 10 7 -0.000000580 -0.000000588 -0.000000269 11 6 0.000000359 0.000000042 0.000000034 12 6 0.000000976 -0.000000473 0.000000722 13 6 0.000000297 -0.000000745 0.000000480 14 6 0.000000188 -0.000000179 0.000000034 15 6 0.000000390 0.000000309 0.000000054 16 6 0.000000440 0.000000791 -0.000000168 17 6 0.000000816 0.000001608 -0.000000160 18 6 0.000001214 0.000001058 0.000000090 19 6 0.000001575 0.000000793 0.000000407 20 6 0.000001285 0.000000322 0.000000336 21 6 0.000000001 -0.000000308 0.000000229 22 6 -0.000000268 -0.000000139 -0.000000138 23 6 -0.000001219 0.000000010 -0.000000429 24 6 -0.000000749 -0.000000111 -0.000000347 25 6 -0.000000721 -0.000000232 -0.000000228 26 6 -0.000001205 -0.000000088 -0.000000422 27 6 -0.000001116 -0.000000290 -0.000000590 28 6 -0.000000650 -0.000000370 -0.000000236 29 6 -0.000000169 -0.000000497 -0.000000022 30 6 -0.000000200 -0.000000282 0.000000072 31 6 -0.000000695 -0.000000271 0.000000203 32 1 0.000000152 0.000000273 -0.000000038 33 1 0.000001244 -0.000000723 0.000000778 34 1 -0.000000125 0.000000989 -0.000000403 35 1 0.000001550 0.000001639 0.000000093 36 1 0.000000365 -0.000000545 0.000000338 37 1 -0.000001608 0.000000189 -0.000000797 38 1 -0.000001570 0.000000064 -0.000000732 39 1 -0.000001531 -0.000000095 -0.000000637 40 1 0.000000182 -0.000000568 0.000000317 41 1 0.000000108 -0.000000464 0.000000266 42 1 0.000000626 -0.000000909 0.000000603 43 1 -0.000000165 -0.000001028 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 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 0.000000207 RMS 0.000000045 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 27 60 DE= 1.36D-12 DEPred=-4.26D-11 R=-3.20D-02 Trust test=-3.20D-02 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00058 0.00216 0.00247 0.00356 0.00937 Eigenvalues --- 0.01228 0.01522 0.01530 0.01569 0.01821 Eigenvalues --- 0.01864 0.01941 0.01961 0.02030 0.02112 Eigenvalues --- 0.02129 0.02159 0.02171 0.02184 0.02214 Eigenvalues --- 0.02226 0.02234 0.02245 0.02275 0.02415 Eigenvalues --- 0.02449 0.02534 0.02589 0.02626 0.02702 Eigenvalues --- 0.02874 0.03701 0.04092 0.05306 0.05609 Eigenvalues --- 0.05724 0.05882 0.06554 0.06664 0.07555 Eigenvalues --- 0.07768 0.08547 0.09197 0.10109 0.12582 Eigenvalues --- 0.13100 0.14335 0.15823 0.15899 0.15943 Eigenvalues --- 0.15996 0.16004 0.16011 0.16015 0.16119 Eigenvalues --- 0.16626 0.17801 0.19624 0.20418 0.21235 Eigenvalues --- 0.22016 0.22396 0.22858 0.22915 0.23982 Eigenvalues --- 0.24156 0.24332 0.24376 0.24594 0.24995 Eigenvalues --- 0.25208 0.25847 0.26022 0.27029 0.27928 Eigenvalues --- 0.29236 0.29948 0.30862 0.31971 0.32429 Eigenvalues --- 0.33275 0.34202 0.34415 0.35005 0.35087 Eigenvalues --- 0.35289 0.35351 0.35409 0.35467 0.35477 Eigenvalues --- 0.35513 0.35639 0.35750 0.35822 0.35951 Eigenvalues --- 0.35989 0.36355 0.36852 0.40631 0.42350 Eigenvalues --- 0.42770 0.43792 0.44236 0.46044 0.46441 Eigenvalues --- 0.46959 0.48011 0.48351 0.49286 0.49915 Eigenvalues --- 0.50830 0.51623 0.52328 0.52993 0.53571 Eigenvalues --- 0.54587 0.56402 0.57141 0.59168 0.60899 Eigenvalues --- 0.65102 0.67551 1.35124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.80876273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62385 0.37615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94634 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 0.00000 0.00000 2.08084 A30 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11431 0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14696 0.00000 -0.00000 0.00000 0.00000 2.14696 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10876 A62 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13975 -0.00000 -0.00000 -0.00000 -0.00000 3.13975 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 0.00000 -0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 -0.00000 -0.00000 -3.02773 D22 1.18529 0.00000 0.00000 -0.00000 -0.00000 1.18529 D23 2.25164 0.00000 0.00000 -0.00000 -0.00000 2.25164 D24 0.09528 0.00000 0.00000 -0.00000 -0.00000 0.09528 D25 -1.97488 0.00000 0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 0.00000 -3.12562 D28 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D30 1.14929 0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35165 0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01954 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85794 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00001 -0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 -0.00000 -0.00000 -0.07443 D43 0.10018 0.00000 -0.00000 0.00000 0.00000 0.10018 D44 2.67303 0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 0.00000 0.00000 -2.36107 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 0.00001 0.00000 -2.85491 D48 0.30108 -0.00000 -0.00000 0.00000 0.00000 0.30109 D49 -0.25974 -0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 0.00001 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00001 -0.00001 0.03502 D54 3.04466 0.00000 0.00000 -0.00001 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00001 -0.00001 -2.51651 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49313 D57 1.19642 -0.00000 0.00000 -0.00001 -0.00001 1.19641 D58 -2.07713 0.00000 0.00000 -0.00001 -0.00001 -2.07713 D59 -0.21352 0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 -0.00000 0.00000 0.00000 -0.25823 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09335 0.00000 0.00001 -0.00002 -0.00001 -0.09336 D76 3.02132 0.00000 0.00001 -0.00002 -0.00001 3.02131 D77 1.24512 0.00000 0.00001 -0.00002 -0.00001 1.24511 D78 -1.92339 0.00000 0.00001 -0.00002 -0.00001 -1.92340 D79 -2.68967 0.00000 0.00001 -0.00002 -0.00001 -2.68968 D80 0.42499 0.00000 0.00001 -0.00002 -0.00001 0.42498 D81 0.00550 -0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.14027 0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13939 0.00000 0.00003 0.00001 0.00004 -3.13935 D86 0.00219 0.00000 0.00003 0.00001 0.00004 0.00223 D87 0.00165 0.00000 0.00003 0.00001 0.00004 0.00169 D88 -3.13995 0.00000 0.00003 0.00001 0.00004 -3.13991 D89 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D91 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D95 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14100 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D103 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 -0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000132 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.119151D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728815 5.277945 7.316777 2 9 0 -1.125666 7.880268 3.771315 3 9 0 3.832344 9.717982 3.954478 4 8 0 3.138754 5.678182 4.877478 5 1 0 3.377183 5.429822 3.958320 6 7 0 5.322755 7.403094 0.970496 7 7 0 4.498350 5.999975 2.520874 8 7 0 4.998414 7.112440 3.111078 9 7 0 2.015974 7.547913 8.471431 10 7 0 -0.444492 9.372446 15.439536 11 6 0 4.713172 6.224587 1.238944 12 6 0 5.480128 7.934867 2.169672 13 6 0 4.933343 7.261416 4.555601 14 6 0 3.529271 6.988494 5.058577 15 6 0 2.380132 8.044998 4.919157 16 6 0 1.043541 7.521076 4.564331 17 6 0 0.089426 8.349133 4.105224 18 6 0 0.282114 9.779868 4.196132 19 6 0 1.557692 10.217337 4.183334 20 6 0 2.589016 9.396518 4.382457 21 6 0 3.037521 7.616475 6.290596 22 6 0 2.288271 6.928988 7.362201 23 6 0 1.086593 5.483361 8.893700 24 6 0 1.331592 6.744138 9.356560 25 6 0 0.942200 7.293470 10.668433 26 6 0 0.248389 6.521623 11.607176 27 6 0 -0.110398 7.050920 12.833824 28 6 0 0.222798 8.373310 13.143698 29 6 0 0.915702 9.154578 12.215077 30 6 0 1.269374 8.614573 10.990515 31 6 0 -0.146509 8.926220 14.413918 32 1 0 4.420108 5.514090 0.479360 33 1 0 5.925465 8.891655 2.398551 34 1 0 0.837039 6.467172 4.690603 35 1 0 -0.579629 10.399838 4.437224 36 1 0 3.644114 8.421721 6.691000 37 1 0 0.575963 4.668851 9.384835 38 1 0 -0.017487 5.495010 11.384223 39 1 0 -0.647669 6.444924 13.553934 40 1 0 1.173767 10.179428 12.455540 41 1 0 1.806016 9.213367 10.265729 42 1 0 5.276768 8.258791 4.810340 43 1 0 5.594745 6.525135 5.018750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243133 0.000000 3 F 5.953471 5.290804 0.000000 4 O 2.845750 4.925247 4.201545 0.000000 5 H 3.744251 5.129845 4.312249 0.981520 0.000000 6 N 7.596575 7.046589 4.060070 4.796842 4.075064 7 N 5.585010 6.060418 4.040094 2.739642 1.910063 8 N 5.634142 6.207240 2.976557 2.938639 2.485440 9 N 2.562897 5.663166 5.330222 4.203930 5.167917 10 N 9.352401 11.782952 12.260395 11.749225 12.726656 11 C 6.836854 6.576185 4.511517 4.002035 3.132336 12 C 6.901034 6.797408 3.013340 4.231652 3.727853 13 C 4.671964 6.140820 2.758308 2.414702 2.476512 14 C 3.356648 4.911288 2.959897 1.379209 1.913936 15 C 3.718787 3.692600 2.416279 2.485772 2.959132 16 C 3.616241 2.337382 3.602185 2.807888 3.191626 17 C 4.736440 1.344537 3.988221 4.126591 4.399239 18 C 5.665570 2.402248 3.558983 5.044646 5.344053 19 C 5.851952 3.582187 2.340037 4.856493 5.126546 20 C 5.129602 4.058493 1.353651 3.791211 4.066420 21 C 2.869578 4.873242 3.241223 2.400860 3.215016 22 C 1.743845 5.045232 4.666393 2.908897 3.875517 23 C 1.715031 6.072732 7.061662 4.514350 5.441290 24 C 2.543270 6.206760 6.654322 4.946137 5.920546 25 C 3.989323 7.224309 7.701194 6.400716 7.377529 26 C 4.705946 8.070605 9.034669 7.372546 8.335849 27 C 6.079799 9.156836 10.074782 8.703151 9.672939 28 C 6.767746 9.481720 9.963872 9.170437 10.148174 29 C 6.299427 8.779987 8.778482 8.418293 9.386519 30 C 4.984026 7.641483 7.569157 7.034642 8.002328 31 C 8.197326 10.738610 11.218647 10.596527 11.574140 32 H 7.351809 6.869598 5.485856 4.583911 3.632899 33 H 7.406734 7.254366 2.735850 4.923134 4.572844 34 H 3.017668 2.587304 4.481238 2.440352 2.839835 35 H 6.313044 2.662672 4.490376 6.026128 6.370774 36 H 3.734072 5.618588 3.033855 3.327350 4.060818 37 H 2.444776 6.687328 8.098551 5.282321 6.154103 38 H 4.431795 8.054433 9.373143 7.234165 8.165296 39 H 6.775813 9.898905 11.087515 9.497672 10.454935 40 H 7.123166 9.273041 8.919026 9.030471 9.980808 41 H 4.918315 7.249091 6.647747 6.580803 7.521116 42 H 5.268362 6.497232 2.224432 3.351889 3.512467 43 H 4.667100 6.968243 3.799079 2.601765 2.691059 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198768 6.630794 6.149632 0.000000 10 N 15.700082 14.237172 13.664689 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201546 14.603323 13 C 3.608974 2.433222 1.453643 4.891507 12.322239 14 C 4.483401 2.890713 2.442641 3.774995 11.368303 15 C 4.966185 3.797464 3.315753 3.605323 10.973558 16 C 5.589386 4.292455 4.233196 4.026385 11.131572 17 C 6.173268 5.240927 5.159060 4.839142 11.392930 18 C 6.439087 5.905144 5.525939 5.125043 11.274221 19 C 5.693680 5.403461 4.756962 5.071845 11.464059 20 C 4.805054 4.318282 3.555083 4.523872 11.465676 21 C 5.794073 4.354067 3.769415 2.409211 9.945398 22 C 7.091316 5.402403 5.044857 1.299078 8.870277 23 C 9.187361 7.247060 7.169028 2.303136 7.766413 24 C 9.310729 7.570254 7.251709 1.377638 6.860398 25 C 10.641958 8.983432 8.579001 2.458567 5.385952 26 C 11.818001 10.044659 9.751692 3.743064 4.826412 27 C 13.053035 11.344690 10.983421 4.878415 3.505828 28 C 13.233961 11.694335 11.182566 5.072164 2.591219 29 C 12.203705 10.805761 10.184384 4.219818 3.506383 30 C 10.876505 9.433834 8.845771 2.835658 4.827576 31 C 14.593092 13.098936 12.550467 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590081 16.197472 33 H 2.149049 3.226986 2.129020 7.346402 14.521528 34 H 5.902270 4.281494 4.497589 4.105186 11.208144 35 H 7.472403 6.986920 6.609100 5.580811 11.051003 36 H 6.048107 4.897400 4.045267 2.565992 9.703477 37 H 10.040380 8.016918 8.055385 3.346183 7.734632 38 H 11.857684 9.960258 9.809193 4.102894 5.626935 39 H 13.960909 12.182279 11.890210 5.843237 3.488145 40 H 12.523113 11.279107 10.552408 4.848433 3.489157 41 H 10.101777 8.806664 8.111371 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953959 12.122411 43 H 4.151283 2.777995 2.083207 5.076878 12.376282 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612096 1.516208 0.000000 15 C 4.722388 4.145091 2.695378 1.567215 0.000000 16 C 5.119108 5.058549 3.898468 2.589744 1.478807 17 C 5.840230 5.742617 4.984927 3.820046 2.449962 18 C 6.404628 5.876216 5.301485 4.368021 2.816774 19 C 5.879502 4.964877 4.502340 3.883117 2.436575 20 C 4.945186 3.923184 3.175612 2.672040 1.469110 21 C 5.501304 4.801012 2.594304 1.467668 1.580075 22 C 6.623489 6.177548 3.870906 2.617309 2.687449 23 C 8.502751 8.397951 6.064492 4.789600 4.902266 24 C 8.809127 8.383290 6.024068 4.833442 4.741541 25 C 10.211661 9.655730 7.300477 6.185179 5.973828 26 C 11.292598 10.882777 8.498282 7.339367 7.182938 27 C 12.585345 12.073089 9.696010 8.585194 8.356607 28 C 12.903629 12.176248 9.858040 8.844188 8.509110 29 C 11.978361 11.100984 8.853986 7.920743 7.523707 30 C 10.614373 9.797945 7.527537 6.552798 6.198353 31 C 14.300184 13.511602 11.214405 10.236628 9.864631 32 H 1.080583 3.137030 4.464560 4.892513 5.502618 33 H 3.150809 1.079886 2.880078 4.054565 4.431667 34 H 5.195883 5.483383 4.174776 2.766820 2.218762 35 H 7.461598 6.923765 6.344806 5.376468 3.812835 36 H 5.974546 4.904118 2.751062 2.175347 2.208846 37 H 9.267813 9.315379 7.002118 5.728812 5.881809 38 H 11.217759 11.003846 8.617481 7.404309 7.351741 39 H 13.433025 13.014271 10.619998 9.482268 9.289090 40 H 12.408875 11.374615 9.222702 8.393183 7.925160 41 H 9.943200 8.982194 6.796753 5.918961 5.502774 42 H 4.148554 2.668222 1.085169 2.174632 2.906554 43 H 3.892870 3.180837 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639137 3.742178 4.081582 3.659908 2.647773 22 C 3.118974 4.178472 4.709159 4.631650 3.880467 23 C 4.785140 5.668905 6.416720 6.694774 6.158034 24 C 4.863339 5.629876 6.078410 6.235102 5.775633 25 C 6.109185 6.702041 6.964809 7.140332 6.829957 26 C 7.157712 7.722975 8.095732 8.395594 8.120352 27 C 8.362843 8.826876 9.067025 9.361607 9.176833 28 C 8.660570 9.039490 9.057641 9.245026 9.132650 29 C 7.824231 8.191531 8.068203 8.127146 8.013018 30 C 6.522467 6.990705 6.963923 6.999263 6.783754 31 C 10.020230 10.327529 10.262337 10.451609 10.408385 32 H 5.667114 6.319744 7.009583 6.635766 5.801751 33 H 5.513825 6.104622 5.988958 4.901053 3.914417 34 H 1.081342 2.107930 3.395055 3.852324 3.427163 35 H 3.307281 2.182486 1.088617 2.160071 3.324147 36 H 3.478054 4.396284 4.401360 3.723678 2.718976 37 H 5.620594 6.454106 7.289135 7.668449 7.171263 38 H 7.193167 7.819289 8.373674 8.754106 8.428544 39 H 9.210389 9.666822 9.977716 10.339384 10.163859 40 H 8.327963 8.617049 8.317000 8.281196 8.233501 41 H 5.995928 6.453325 6.283566 6.169696 5.937973 42 H 4.304063 5.235826 5.257138 4.249772 2.949834 43 H 4.681010 5.871119 6.284428 5.534264 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447179 6.306977 5.211568 4.269197 2.794733 29 C 6.478222 5.512495 4.953644 3.762221 2.420028 30 C 5.119744 4.128439 3.772868 2.484392 1.398604 31 C 8.822802 7.722940 6.621679 5.702905 4.228453 32 H 6.332616 7.343035 9.050656 9.479274 10.912344 33 H 5.011419 6.459029 8.787383 8.609842 9.786627 34 H 2.953471 3.075189 4.323909 4.700261 6.035585 35 H 4.926040 5.369091 6.841653 6.420029 7.126953 36 H 1.084759 2.125341 4.475127 3.907334 4.938954 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931727 6.144068 5.894688 4.629233 3.402371 41 H 4.457393 3.725780 4.038933 2.673716 2.143444 42 H 2.760065 4.148673 6.475678 6.206988 7.351026 43 H 3.057452 4.072792 6.035227 6.085971 7.359038 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248400 13.644706 12.777366 11.402828 33 H 11.074521 12.194870 12.175684 11.024112 9.776390 34 H 6.941791 8.218908 8.687087 7.990373 6.669868 35 H 8.193557 9.051979 8.975155 8.017587 7.039290 36 H 6.269778 7.328694 7.303771 6.204575 4.915528 37 H 2.911850 4.247454 5.289310 5.314832 4.315988 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631300 9.739446 9.746824 8.640108 7.374303 43 H 8.484745 9.690227 9.914049 8.977447 7.663979 31 32 33 34 35 31 C 0.000000 32 H 15.055515 0.000000 33 H 13.462507 4.166214 0.000000 34 H 10.077556 5.610821 6.084710 0.000000 35 H 10.094234 8.033218 6.981908 4.187721 0.000000 36 H 8.617819 6.902242 4.883699 3.962515 5.180006 37 H 6.628637 9.736497 9.759990 5.033681 7.658881 38 H 4.579181 11.773217 11.295936 6.817615 8.522567 39 H 2.673493 14.053231 13.177069 8.986852 9.937826 40 H 2.673744 13.256432 11.197321 8.613273 8.210747 41 H 4.593721 10.783837 8.886273 6.289876 6.408626 42 H 11.049258 5.198523 2.576441 4.789095 6.246654 43 H 11.269268 4.796669 3.546158 4.769361 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633197 2.243273 0.000000 39 H 8.332287 4.693942 2.450941 0.000000 40 H 6.513223 6.336644 4.950816 4.297746 0.000000 41 H 4.096828 4.789742 4.289798 4.949459 2.475537 42 H 2.495794 7.477383 8.881642 10.716320 8.886650 43 H 3.193497 6.906278 8.548541 10.574665 9.391739 41 42 43 41 H 0.000000 42 H 6.535947 0.000000 43 H 7.007985 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200898 0.0637569 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3187147359 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000034 0.000025 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2455 1689. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1211 319. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001045 -0.000000028 -0.000000460 2 9 0.000000806 0.000001990 -0.000000397 3 9 0.000001289 -0.000000195 0.000000657 4 8 -0.000000479 0.000000013 -0.000000247 5 1 -0.000000418 0.000000046 -0.000000172 6 7 0.000000913 -0.000000118 0.000000205 7 7 0.000000152 0.000000095 0.000000111 8 7 0.000000286 -0.000000586 0.000000215 9 7 -0.000000385 -0.000000190 0.000000109 10 7 -0.000000633 -0.000000492 -0.000000077 11 6 0.000000218 -0.000000200 0.000000320 12 6 0.000000906 -0.000000545 0.000000959 13 6 0.000000269 -0.000000678 0.000000287 14 6 0.000000042 -0.000000402 0.000000035 15 6 0.000000836 0.000000387 0.000000211 16 6 0.000000211 0.000000864 -0.000000231 17 6 0.000000424 0.000001471 -0.000000314 18 6 0.000001477 0.000001335 0.000000127 19 6 0.000001394 0.000000514 0.000000437 20 6 0.000001164 0.000000557 0.000000284 21 6 0.000000170 -0.000000209 0.000000101 22 6 -0.000000359 -0.000000132 -0.000000052 23 6 -0.000001122 0.000000147 -0.000000521 24 6 -0.000000729 -0.000000157 -0.000000371 25 6 -0.000000708 -0.000000212 -0.000000273 26 6 -0.000001171 -0.000000073 -0.000000518 27 6 -0.000001171 -0.000000091 -0.000000451 28 6 -0.000000694 -0.000000343 -0.000000115 29 6 -0.000000194 -0.000000493 0.000000144 30 6 -0.000000213 -0.000000409 0.000000048 31 6 -0.000000589 -0.000000482 -0.000000211 32 1 0.000000160 0.000000263 -0.000000083 33 1 0.000001254 -0.000000679 0.000000806 34 1 -0.000000120 0.000000827 -0.000000407 35 1 0.000001577 0.000001574 0.000000114 36 1 0.000000394 -0.000000552 0.000000412 37 1 -0.000001583 0.000000220 -0.000000817 38 1 -0.000001614 0.000000082 -0.000000749 39 1 -0.000001564 -0.000000062 -0.000000685 40 1 0.000000225 -0.000000629 0.000000327 41 1 0.000000176 -0.000000482 0.000000264 42 1 0.000000600 -0.000000906 0.000000623 43 1 -0.000000152 -0.000001040 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001990 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 0.000000259 RMS 0.000000063 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 27 61 DE= -1.73D-11 DEPred=-1.12D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00047 0.00197 0.00316 0.00355 0.00943 Eigenvalues --- 0.01210 0.01486 0.01530 0.01582 0.01820 Eigenvalues --- 0.01863 0.01941 0.01962 0.02035 0.02112 Eigenvalues --- 0.02128 0.02170 0.02185 0.02191 0.02215 Eigenvalues --- 0.02226 0.02234 0.02246 0.02287 0.02401 Eigenvalues --- 0.02449 0.02537 0.02593 0.02623 0.02732 Eigenvalues --- 0.02895 0.03682 0.04187 0.05330 0.05623 Eigenvalues --- 0.05724 0.05908 0.06570 0.06671 0.07550 Eigenvalues --- 0.07761 0.08542 0.09201 0.10108 0.12527 Eigenvalues --- 0.12931 0.14539 0.15692 0.15881 0.15942 Eigenvalues --- 0.15999 0.16005 0.16011 0.16017 0.16121 Eigenvalues --- 0.16522 0.17766 0.19527 0.20454 0.21237 Eigenvalues --- 0.21931 0.22197 0.22888 0.22913 0.23977 Eigenvalues --- 0.24106 0.24338 0.24350 0.24534 0.24995 Eigenvalues --- 0.25209 0.25872 0.26004 0.26913 0.27724 Eigenvalues --- 0.29168 0.30035 0.30620 0.31964 0.32486 Eigenvalues --- 0.33286 0.34169 0.34402 0.34992 0.35090 Eigenvalues --- 0.35308 0.35352 0.35416 0.35470 0.35478 Eigenvalues --- 0.35511 0.35627 0.35742 0.35848 0.35946 Eigenvalues --- 0.35988 0.36362 0.36915 0.40656 0.42327 Eigenvalues --- 0.42771 0.43604 0.43966 0.46055 0.46345 Eigenvalues --- 0.46968 0.47964 0.48344 0.48916 0.49871 Eigenvalues --- 0.50825 0.51381 0.52391 0.53055 0.53500 Eigenvalues --- 0.54607 0.56405 0.57027 0.59177 0.60849 Eigenvalues --- 0.65111 0.67847 1.36185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-7.42062205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31219 0.68781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 0.00000 2.55814 R8 2.49671 0.00000 -0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 0.00000 -0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 -0.00000 -0.00000 1.94634 A29 2.08084 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 -0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 0.00000 1.93019 A48 1.94048 0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10876 -0.00000 0.00000 -0.00000 -0.00000 2.10876 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 0.00000 -0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 -0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13975 -0.00000 0.00000 -0.00000 0.00000 3.13975 D5 -0.81310 0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 -0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 -0.00000 0.00001 0.00001 -0.87137 D21 -3.02773 0.00000 0.00000 0.00001 0.00001 -3.02772 D22 1.18529 0.00000 0.00000 0.00001 0.00001 1.18530 D23 2.25164 0.00000 0.00000 0.00001 0.00001 2.25165 D24 0.09528 0.00000 0.00000 0.00001 0.00001 0.09529 D25 -1.97488 -0.00000 0.00000 0.00001 0.00001 -1.97487 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14052 0.00000 -0.00000 0.00000 0.00000 -3.14052 D30 1.14929 0.00000 -0.00000 0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 -0.00000 -0.54578 D36 -0.92430 -0.00000 -0.00000 0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 -0.00000 2.85794 D38 1.54945 0.00000 -0.00000 0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07443 0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 -0.00000 2.67303 D45 -2.36107 -0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 -0.00000 0.21177 D47 -2.85491 -0.00000 -0.00000 -0.00000 -0.00001 -2.85492 D48 0.30109 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00001 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 0.00000 0.00001 0.03502 D54 3.04466 -0.00000 0.00000 0.00000 0.00001 3.04466 D55 -2.51651 0.00000 0.00000 0.00000 0.00001 -2.51650 D56 0.49313 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19641 0.00000 0.00001 0.00000 0.00001 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00001 -2.07713 D59 -0.21352 -0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31372 -0.00000 -0.00000 0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25823 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09336 0.00000 0.00001 0.00001 0.00002 -0.09334 D76 3.02131 0.00000 0.00001 0.00001 0.00002 3.02133 D77 1.24511 -0.00000 0.00001 0.00001 0.00002 1.24513 D78 -1.92340 0.00000 0.00001 0.00001 0.00002 -1.92339 D79 -2.68968 -0.00000 0.00001 0.00001 0.00002 -2.68967 D80 0.42498 0.00000 0.00001 0.00001 0.00002 0.42500 D81 0.00550 0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 -0.00000 0.00000 -0.00000 3.14027 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13935 -0.00000 -0.00003 0.00000 -0.00003 -3.13938 D86 0.00223 -0.00000 -0.00003 0.00000 -0.00003 0.00221 D87 0.00169 -0.00000 -0.00003 0.00000 -0.00003 0.00167 D88 -3.13991 -0.00000 -0.00003 0.00000 -0.00003 -3.13993 D89 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 -0.00000 0.00000 -0.00000 0.00051 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00020 D92 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D93 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00007 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14100 D100 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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=-2.263957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728856 5.277932 7.316790 2 9 0 -1.125673 7.880270 3.771364 3 9 0 3.832339 9.717978 3.954464 4 8 0 3.138761 5.678180 4.877475 5 1 0 3.377183 5.429823 3.958315 6 7 0 5.322744 7.403096 0.970482 7 7 0 4.498337 5.999979 2.520862 8 7 0 4.998409 7.112441 3.111065 9 7 0 2.015985 7.547911 8.471431 10 7 0 -0.444535 9.372460 15.439512 11 6 0 4.713155 6.224591 1.238931 12 6 0 5.480125 7.934866 2.169658 13 6 0 4.933347 7.261416 4.555589 14 6 0 3.529279 6.988492 5.058574 15 6 0 2.380139 8.044996 4.919164 16 6 0 1.043544 7.521075 4.564351 17 6 0 0.089423 8.349134 4.105260 18 6 0 0.282113 9.779869 4.196170 19 6 0 1.557691 10.217335 4.183356 20 6 0 2.589017 9.396516 4.382463 21 6 0 3.037537 7.616470 6.290597 22 6 0 2.288293 6.928982 7.362206 23 6 0 1.086627 5.483350 8.893709 24 6 0 1.331609 6.744134 9.356562 25 6 0 0.942204 7.293469 10.668430 26 6 0 0.248370 6.521630 11.607162 27 6 0 -0.110429 7.050931 12.833805 28 6 0 0.222778 8.373317 13.143685 29 6 0 0.915704 9.154577 12.215074 30 6 0 1.269387 8.614569 10.990516 31 6 0 -0.146542 8.926231 14.413898 32 1 0 4.420085 5.514097 0.479348 33 1 0 5.925467 8.891652 2.398537 34 1 0 0.837044 6.467170 4.690622 35 1 0 -0.579626 10.399838 4.437277 36 1 0 3.644134 8.421716 6.690999 37 1 0 0.576006 4.668837 9.384849 38 1 0 -0.017517 5.495021 11.384204 39 1 0 -0.647718 6.444941 13.553907 40 1 0 1.173777 10.179425 12.455540 41 1 0 1.806047 9.213357 10.265738 42 1 0 5.276772 8.258792 4.810326 43 1 0 5.594753 6.525135 5.018733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243142 0.000000 3 F 5.953477 5.290802 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744250 5.129850 4.312246 0.981520 0.000000 6 N 7.596576 7.046611 4.060066 4.796844 4.075065 7 N 5.585007 6.060424 4.040085 2.739640 1.910061 8 N 5.634139 6.207249 2.976552 2.938640 2.485440 9 N 2.562897 5.663136 5.330227 4.203931 5.167917 10 N 9.352401 11.782880 12.260398 11.749227 12.726657 11 C 6.836854 6.576200 4.511508 4.002035 3.132336 12 C 6.901034 6.797427 3.013340 4.231654 3.727854 13 C 4.671958 6.140824 2.758309 2.414702 2.476513 14 C 3.356647 4.911289 2.959899 1.379209 1.913936 15 C 3.718792 3.692601 2.416279 2.485772 2.959132 16 C 3.616249 2.337382 3.602184 2.807889 3.191628 17 C 4.736448 1.344537 3.988220 4.126593 4.399243 18 C 5.665577 2.402249 3.558983 5.044647 5.344056 19 C 5.851957 3.582186 2.340037 4.856492 5.126546 20 C 5.129609 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241229 2.400860 3.215016 22 C 1.743845 5.045221 4.666400 2.908898 3.875517 23 C 1.715031 6.072719 7.061668 4.514349 5.441289 24 C 2.543270 6.206728 6.654327 4.946137 5.920546 25 C 3.989323 7.224262 7.701199 6.400717 7.377529 26 C 4.705945 8.070541 9.034671 7.372547 8.335849 27 C 6.079798 9.156766 10.074784 8.703152 9.672939 28 C 6.767746 9.481657 9.963876 9.170438 10.148174 29 C 6.299427 8.779938 8.778489 8.418294 9.386519 30 C 4.984026 7.641444 7.569166 7.034643 8.002329 31 C 8.197326 10.738541 11.218651 10.596529 11.574141 32 H 7.351809 6.869613 5.485845 4.583911 3.632899 33 H 7.406735 7.254387 2.735856 4.923137 4.572846 34 H 3.017677 2.587304 4.481236 2.440353 2.839837 35 H 6.313050 2.662674 4.490376 6.026129 6.370777 36 H 3.734070 5.618585 3.033866 3.327350 4.060819 37 H 2.444776 6.687318 8.098557 5.282320 6.154101 38 H 4.431794 8.054363 9.373142 7.234165 8.165296 39 H 6.775813 9.898826 11.087515 9.497674 10.454935 40 H 7.123166 9.272998 8.919035 9.030472 9.980809 41 H 4.918315 7.249069 6.647759 6.580804 7.521116 42 H 5.268358 6.497233 2.224435 3.351889 3.512467 43 H 4.667091 6.968246 3.799081 2.601766 2.691062 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630794 6.149634 0.000000 10 N 15.700086 14.237174 13.664696 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197962 1.339657 7.201550 14.603331 13 C 3.608974 2.433222 1.453643 4.891512 12.322252 14 C 4.483403 2.890711 2.442641 3.774997 11.368306 15 C 4.966191 3.797461 3.315753 3.605315 10.973543 16 C 5.589398 4.292456 4.233200 4.026367 11.131537 17 C 6.173286 5.240931 5.159067 4.839116 11.392874 18 C 6.439105 5.905147 5.525945 5.125017 11.274162 19 C 5.693692 5.403460 4.756965 5.071828 11.464020 20 C 4.805059 4.318278 3.555084 4.523866 11.465660 21 C 5.794076 4.354065 3.769415 2.409212 9.945399 22 C 7.091319 5.402402 5.044857 1.299078 8.870277 23 C 9.187363 7.247058 7.169027 2.303136 7.766413 24 C 9.310732 7.570253 7.251711 1.377638 6.860398 25 C 10.641961 8.983432 8.579005 2.458567 5.385952 26 C 11.818004 10.044660 9.751697 3.743064 4.826412 27 C 13.053038 11.344691 10.983427 4.878415 3.505829 28 C 13.233965 11.694336 11.182572 5.072164 2.591219 29 C 12.203710 10.805762 10.184389 4.219818 3.506383 30 C 10.876509 9.433834 8.845775 2.835658 4.827576 31 C 14.593097 13.098938 12.550474 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197469 33 H 2.149049 3.226985 2.129020 7.346409 14.521541 34 H 5.902280 4.281495 4.497592 4.105169 11.208112 35 H 7.472422 6.986924 6.609106 5.580778 11.050924 36 H 6.048109 4.897398 4.045267 2.565997 9.703484 37 H 10.040381 8.016916 8.055384 3.346183 7.734631 38 H 11.857686 9.960258 9.809199 4.102894 5.626935 39 H 13.960911 12.182280 11.890217 5.843237 3.488146 40 H 12.523118 11.279108 10.552413 4.848433 3.489157 41 H 10.101782 8.806664 8.111373 2.457097 5.644321 42 H 3.934302 3.309055 2.068597 4.953965 12.122425 43 H 4.151281 2.777999 2.083207 5.076886 12.376304 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722389 4.145096 2.695377 1.567214 0.000000 16 C 5.119115 5.058560 3.898469 2.589745 1.478807 17 C 5.840241 5.742633 4.984929 3.820047 2.449963 18 C 6.404638 5.876232 5.301486 4.368021 2.816774 19 C 5.879506 4.964889 4.502340 3.883116 2.436574 20 C 4.945185 3.923191 3.175611 2.672040 1.469111 21 C 5.501305 4.801015 2.594303 1.467668 1.580075 22 C 6.623489 6.177551 3.870907 2.617309 2.687447 23 C 8.502751 8.397953 6.064491 4.789600 4.902266 24 C 8.809127 8.383294 6.024072 4.833443 4.741535 25 C 10.211661 9.655735 7.300484 6.185180 5.973818 26 C 11.292597 10.882783 8.498292 7.339369 7.182924 27 C 12.585344 12.073096 9.696021 8.585196 8.356592 28 C 12.903630 12.176255 9.858051 8.844191 8.509097 29 C 11.978362 11.100991 8.853995 7.920745 7.523698 30 C 10.614374 9.797950 7.527543 6.552799 6.198346 31 C 14.300185 13.511610 11.214417 10.236630 9.864617 32 H 1.080583 3.137030 4.464561 4.892513 5.502617 33 H 3.150809 1.079886 2.880078 4.054569 4.431675 34 H 5.195888 5.483392 4.174777 2.766820 2.218763 35 H 7.461610 6.923781 6.344805 5.376466 3.812834 36 H 5.974546 4.904121 2.751061 2.175347 2.208846 37 H 9.267813 9.315380 7.002116 5.728811 5.881810 38 H 11.217758 11.003852 8.617492 7.404310 7.351725 39 H 13.433024 13.014278 10.620011 9.482270 9.289073 40 H 12.408876 11.374622 9.222709 8.393185 7.925153 41 H 9.943201 8.982199 6.796755 5.918963 5.502772 42 H 4.148554 2.668222 1.085169 2.174632 2.906551 43 H 3.892871 3.180834 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639135 3.742175 4.081578 3.659905 2.647775 22 C 3.118968 4.178463 4.709150 4.631644 3.880467 23 C 4.785135 5.668896 6.416711 6.694770 6.158035 24 C 4.863322 5.629851 6.078386 6.235086 5.775628 25 C 6.109161 6.702004 6.964772 7.140308 6.829947 26 C 7.157680 7.722925 8.095682 8.395562 8.120338 27 C 8.362808 8.826821 9.066969 9.361571 9.176817 28 C 8.660539 9.039441 9.057589 9.244992 9.132636 29 C 7.824208 8.191494 8.068162 8.127121 8.013009 30 C 6.522448 6.990674 6.963890 6.999243 6.783748 31 C 10.020197 10.327476 10.262281 10.451572 10.408370 32 H 5.667119 6.319755 7.009592 6.635769 5.801749 33 H 5.513838 6.104641 5.988978 4.901070 3.914428 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307280 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396281 4.401356 3.723676 2.718979 37 H 5.620592 6.454100 7.289129 7.668446 7.171265 38 H 7.193131 7.819234 8.373621 8.754070 8.428527 39 H 9.210349 9.666761 9.977653 10.339343 10.163840 40 H 8.327943 8.617016 8.316964 8.281174 8.233494 41 H 5.995919 6.453308 6.283547 6.169686 5.937973 42 H 4.304062 5.235826 5.257136 4.249770 2.949832 43 H 4.681011 5.871121 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702905 4.228453 32 H 6.332616 7.343035 9.050655 9.479272 10.912342 33 H 5.011423 6.459034 8.787387 8.609848 9.786635 34 H 2.953470 3.075183 4.323903 4.700244 6.035562 35 H 4.926033 5.369079 6.841640 6.419997 7.126904 36 H 1.084759 2.125342 4.475128 3.907337 4.938960 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475678 6.206993 7.351034 43 H 3.057451 4.072792 6.035227 6.085978 7.359050 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926717 13.248397 13.644704 12.777364 11.402827 33 H 11.074530 12.194881 12.175695 11.024122 9.776398 34 H 6.941760 8.218875 8.687058 7.990351 6.669850 35 H 8.193493 9.051906 8.975086 8.017532 7.039246 36 H 6.269785 7.328701 7.303778 6.204581 4.915533 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631311 9.739459 9.746837 8.640118 7.374310 43 H 8.484764 9.690248 9.914067 8.977460 7.663988 31 32 33 34 35 31 C 0.000000 32 H 15.055512 0.000000 33 H 13.462519 4.166214 0.000000 34 H 10.077525 5.610826 6.084720 0.000000 35 H 10.094160 8.033229 6.981928 4.187721 0.000000 36 H 8.617827 6.902243 4.883703 3.962513 5.179998 37 H 6.628636 9.736496 9.759993 5.033677 7.658873 38 H 4.579181 11.773213 11.295945 6.817579 8.522499 39 H 2.673493 14.053227 13.177080 8.986814 9.937746 40 H 2.673744 13.256431 11.197332 8.613255 8.210697 41 H 4.593721 10.783838 8.886281 6.289867 6.408599 42 H 11.049272 5.198523 2.576441 4.789095 6.246650 43 H 11.269289 4.796672 3.546153 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633204 2.243272 0.000000 39 H 8.332295 4.693942 2.450941 0.000000 40 H 6.513228 6.336644 4.950816 4.297747 0.000000 41 H 4.096831 4.789742 4.289798 4.949459 2.475537 42 H 2.495792 7.477382 8.881655 10.716335 8.886658 43 H 3.193494 6.906275 8.548563 10.574690 9.391750 41 42 43 41 H 0.000000 42 H 6.535951 0.000000 43 H 7.007988 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200907 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3192502037 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000036 -0.000024 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 3.89D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2330 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2162 360. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001018 0.000000109 -0.000000524 2 9 0.000000561 0.000001931 -0.000000487 3 9 0.000001384 -0.000000130 0.000000636 4 8 -0.000000463 -0.000000022 -0.000000193 5 1 -0.000000424 0.000000039 -0.000000226 6 7 0.000000859 -0.000000206 0.000000556 7 7 0.000000016 -0.000000221 0.000000072 8 7 0.000000457 -0.000000416 0.000000398 9 7 -0.000000239 -0.000000249 -0.000000066 10 7 -0.000000613 -0.000000494 -0.000000040 11 6 0.000000339 0.000000034 0.000000102 12 6 0.000000879 -0.000000475 0.000000480 13 6 0.000000240 -0.000000704 0.000000362 14 6 0.000000046 -0.000000198 0.000000123 15 6 0.000000353 0.000000253 0.000000076 16 6 0.000000383 0.000000912 -0.000000169 17 6 0.000000858 0.000001278 -0.000000135 18 6 0.000001290 0.000001297 0.000000093 19 6 0.000001571 0.000000834 0.000000359 20 6 0.000001132 0.000000226 0.000000491 21 6 0.000000109 -0.000000256 0.000000168 22 6 -0.000000390 -0.000000129 -0.000000095 23 6 -0.000001212 0.000000076 -0.000000606 24 6 -0.000000701 -0.000000073 -0.000000269 25 6 -0.000000721 -0.000000176 -0.000000247 26 6 -0.000001174 -0.000000083 -0.000000497 27 6 -0.000001149 -0.000000123 -0.000000421 28 6 -0.000000666 -0.000000348 -0.000000133 29 6 -0.000000229 -0.000000470 0.000000118 30 6 -0.000000238 -0.000000395 0.000000042 31 6 -0.000000621 -0.000000469 -0.000000210 32 1 0.000000166 0.000000253 -0.000000011 33 1 0.000001246 -0.000000733 0.000000850 34 1 -0.000000107 0.000001013 -0.000000427 35 1 0.000001535 0.000001596 0.000000080 36 1 0.000000391 -0.000000576 0.000000391 37 1 -0.000001592 0.000000189 -0.000000781 38 1 -0.000001547 0.000000064 -0.000000726 39 1 -0.000001496 -0.000000070 -0.000000650 40 1 0.000000178 -0.000000628 0.000000320 41 1 0.000000130 -0.000000474 0.000000228 42 1 0.000000606 -0.000000894 0.000000622 43 1 -0.000000128 -0.000001090 0.000000344 ------------------------------------------------------------------- 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 0.000000127 RMS 0.000000028 Search for a local minimum. Step number 62 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 27 62 DE= -1.36D-12 DEPred=-2.26D-11 R= 6.03D-02 Trust test= 6.03D-02 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00068 0.00192 0.00220 0.00357 0.00956 Eigenvalues --- 0.01206 0.01516 0.01539 0.01580 0.01820 Eigenvalues --- 0.01865 0.01935 0.01968 0.02032 0.02114 Eigenvalues --- 0.02129 0.02153 0.02171 0.02185 0.02214 Eigenvalues --- 0.02224 0.02234 0.02245 0.02281 0.02415 Eigenvalues --- 0.02450 0.02535 0.02592 0.02623 0.02716 Eigenvalues --- 0.02866 0.03632 0.04117 0.05306 0.05598 Eigenvalues --- 0.05736 0.05878 0.06533 0.06679 0.07555 Eigenvalues --- 0.07768 0.08561 0.09162 0.10013 0.12567 Eigenvalues --- 0.13017 0.14397 0.15824 0.15896 0.15941 Eigenvalues --- 0.15996 0.16004 0.16015 0.16018 0.16129 Eigenvalues --- 0.16665 0.17679 0.19709 0.20450 0.21211 Eigenvalues --- 0.22011 0.22375 0.22858 0.22914 0.23982 Eigenvalues --- 0.24183 0.24334 0.24387 0.24621 0.24996 Eigenvalues --- 0.25218 0.25843 0.26015 0.27031 0.28023 Eigenvalues --- 0.29271 0.29951 0.30872 0.31889 0.32391 Eigenvalues --- 0.33284 0.34227 0.34431 0.35007 0.35079 Eigenvalues --- 0.35299 0.35352 0.35411 0.35468 0.35476 Eigenvalues --- 0.35513 0.35645 0.35746 0.35837 0.35961 Eigenvalues --- 0.35988 0.36353 0.36853 0.40674 0.42395 Eigenvalues --- 0.42770 0.43608 0.44072 0.46035 0.46444 Eigenvalues --- 0.46955 0.47930 0.48336 0.49303 0.49890 Eigenvalues --- 0.50856 0.51691 0.52376 0.52874 0.53457 Eigenvalues --- 0.54631 0.56418 0.57088 0.59236 0.60898 Eigenvalues --- 0.65065 0.67599 1.36598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.79375338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64178 0.35822 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 0.00000 0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 -0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 -0.00000 0.00000 -0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96160 -0.00000 0.00000 -0.00000 0.00000 2.96160 R22 2.77349 0.00000 -0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73351 0.00000 -0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 -0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 -0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 0.00000 0.00000 2.15126 A28 1.94634 0.00000 0.00000 -0.00000 0.00000 1.94634 A29 2.08083 0.00000 0.00000 -0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 0.00000 0.00000 2.10299 A31 2.10047 0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 -0.00000 0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 0.00000 -0.00000 2.11432 A43 2.10717 0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 0.00000 0.00000 -0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 -0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 -0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 -0.00000 0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10876 0.00000 0.00000 0.00000 0.00000 2.10876 A62 2.10150 -0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A67 2.09387 0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 0.00000 -0.00000 -0.00799 D4 3.13975 0.00000 -0.00000 -0.00000 -0.00000 3.13975 D5 -0.81310 -0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 -0.00000 0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 -0.00000 3.12661 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 0.00000 -3.12968 D19 0.00973 0.00000 0.00000 -0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00000 -3.02773 D22 1.18530 -0.00000 -0.00000 0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 0.00000 -0.00000 2.25165 D24 0.09529 -0.00000 -0.00000 0.00000 -0.00000 0.09529 D25 -1.97487 -0.00000 -0.00000 0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 0.00000 -0.00000 0.00156 D29 -3.14052 -0.00000 -0.00000 0.00000 -0.00000 -3.14052 D30 1.14929 -0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85794 -0.00000 0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 -0.00000 0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 0.00000 -0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 -0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 -0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 -0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 -0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 -0.00000 0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 -0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 0.00000 -0.00000 -2.07713 D59 -0.21352 0.00000 -0.00000 0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 0.00000 -0.00000 3.13343 D64 -0.20372 0.00000 -0.00000 0.00000 -0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84762 0.00000 -0.00000 0.00000 0.00000 -2.84762 D68 0.47167 0.00000 -0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 0.00000 -0.24084 D75 -0.09334 0.00000 -0.00001 0.00001 -0.00000 -0.09334 D76 3.02133 -0.00000 -0.00001 0.00001 -0.00000 3.02132 D77 1.24513 0.00000 -0.00001 0.00001 -0.00000 1.24513 D78 -1.92339 -0.00000 -0.00001 0.00000 -0.00000 -1.92339 D79 -2.68967 0.00000 -0.00001 0.00001 -0.00000 -2.68967 D80 0.42500 -0.00000 -0.00001 0.00000 -0.00000 0.42500 D81 0.00549 -0.00000 0.00000 -0.00000 0.00000 0.00549 D82 -3.13557 0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13938 0.00000 0.00001 0.00000 0.00001 -3.13937 D86 0.00221 0.00000 0.00001 0.00000 0.00001 0.00222 D87 0.00167 0.00000 0.00001 0.00000 0.00001 0.00168 D88 -3.13993 0.00000 0.00001 0.00000 0.00001 -3.13992 D89 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D91 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D93 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D95 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D99 3.14100 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.324460D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728849 5.277934 7.316787 2 9 0 -1.125672 7.880274 3.771359 3 9 0 3.832342 9.717978 3.954465 4 8 0 3.138758 5.678180 4.877474 5 1 0 3.377182 5.429822 3.958315 6 7 0 5.322746 7.403094 0.970484 7 7 0 4.498340 5.999977 2.520864 8 7 0 4.998410 7.112439 3.111067 9 7 0 2.015983 7.547911 8.471430 10 7 0 -0.444529 9.372458 15.439515 11 6 0 4.713158 6.224589 1.238933 12 6 0 5.480125 7.934865 2.169660 13 6 0 4.933346 7.261414 4.555591 14 6 0 3.529277 6.988491 5.058574 15 6 0 2.380138 8.044997 4.919164 16 6 0 1.043544 7.521077 4.564349 17 6 0 0.089424 8.349137 4.105256 18 6 0 0.282115 9.779872 4.196167 19 6 0 1.557694 10.217337 4.183355 20 6 0 2.589019 9.396517 4.382463 21 6 0 3.037535 7.616470 6.290597 22 6 0 2.288289 6.928983 7.362204 23 6 0 1.086621 5.483352 8.893707 24 6 0 1.331605 6.744134 9.356561 25 6 0 0.942203 7.293469 10.668430 26 6 0 0.248379 6.521627 11.607167 27 6 0 -0.110419 7.050927 12.833810 28 6 0 0.222780 8.373316 13.143686 29 6 0 0.915697 9.154579 12.215071 30 6 0 1.269379 8.614571 10.990513 31 6 0 -0.146538 8.926229 14.413901 32 1 0 4.420090 5.514094 0.479350 33 1 0 5.925466 8.891652 2.398539 34 1 0 0.837042 6.467173 4.690619 35 1 0 -0.579623 10.399842 4.437272 36 1 0 3.644133 8.421714 6.691000 37 1 0 0.575998 4.668839 9.384846 38 1 0 -0.017501 5.495015 11.384212 39 1 0 -0.647700 6.444934 13.553915 40 1 0 1.173764 10.179429 12.455534 41 1 0 1.806031 9.213362 10.265732 42 1 0 5.276772 8.258790 4.810329 43 1 0 5.594751 6.525133 5.018735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243141 0.000000 3 F 5.953477 5.290802 0.000000 4 O 2.845749 4.925249 4.201544 0.000000 5 H 3.744250 5.129851 4.312246 0.981520 0.000000 6 N 7.596576 7.046609 4.060065 4.796843 4.075064 7 N 5.585008 6.060427 4.040087 2.739641 1.910062 8 N 5.634139 6.207249 2.976553 2.938639 2.485439 9 N 2.562897 5.663138 5.330228 4.203931 5.167918 10 N 9.352401 11.782887 12.260399 11.749227 12.726657 11 C 6.836854 6.576201 4.511510 4.002035 3.132335 12 C 6.901034 6.797424 3.013338 4.231653 3.727854 13 C 4.671959 6.140823 2.758309 2.414702 2.476512 14 C 3.356647 4.911288 2.959899 1.379209 1.913936 15 C 3.718792 3.692601 2.416279 2.485773 2.959133 16 C 3.616248 2.337382 3.602184 2.807889 3.191629 17 C 4.736447 1.344537 3.988220 4.126593 4.399243 18 C 5.665576 2.402249 3.558983 5.044647 5.344057 19 C 5.851957 3.582186 2.340037 4.856492 5.126546 20 C 5.129608 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873238 3.241229 2.400861 3.215016 22 C 1.743846 5.045222 4.666400 2.908898 3.875517 23 C 1.715031 6.072720 7.061668 4.514349 5.441290 24 C 2.543270 6.206732 6.654328 4.946138 5.920546 25 C 3.989323 7.224267 7.701200 6.400717 7.377530 26 C 4.705945 8.070553 9.034672 7.372547 8.335850 27 C 6.079799 9.156778 10.074785 8.703152 9.672939 28 C 6.767746 9.481663 9.963877 9.170438 10.148175 29 C 6.299427 8.779939 8.778488 8.418294 9.386520 30 C 4.984027 7.641443 7.569165 7.034644 8.002329 31 C 8.197326 10.738549 11.218652 10.596529 11.574141 32 H 7.351809 6.869615 5.485847 4.583911 3.632899 33 H 7.406734 7.254382 2.735852 4.923135 4.572845 34 H 3.017676 2.587304 4.481236 2.440353 2.839838 35 H 6.313049 2.662674 4.490376 6.026129 6.370777 36 H 3.734070 5.618586 3.033866 3.327350 4.060819 37 H 2.444776 6.687319 8.098557 5.282320 6.154102 38 H 4.431795 8.054380 9.373145 7.234165 8.165297 39 H 6.775813 9.898842 11.087518 9.497674 10.454936 40 H 7.123166 9.272995 8.919033 9.030473 9.980809 41 H 4.918315 7.249061 6.647756 6.580805 7.521117 42 H 5.268358 6.497232 2.224435 3.351889 3.512467 43 H 4.667092 6.968246 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630795 6.149634 0.000000 10 N 15.700086 14.237174 13.664695 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201549 14.603330 13 C 3.608974 2.433222 1.453643 4.891511 12.322250 14 C 4.483402 2.890712 2.442641 3.774997 11.368306 15 C 4.966190 3.797464 3.315754 3.605315 10.973545 16 C 5.589397 4.292458 4.233200 4.026368 11.131541 17 C 6.173285 5.240934 5.159067 4.839118 11.392880 18 C 6.439103 5.905150 5.525945 5.125019 11.274168 19 C 5.693691 5.403462 4.756965 5.071829 11.464025 20 C 4.805059 4.318280 3.555084 4.523867 11.465662 21 C 5.794076 4.354066 3.769415 2.409212 9.945399 22 C 7.091318 5.402403 5.044857 1.299078 8.870277 23 C 9.187362 7.247059 7.169027 2.303136 7.766413 24 C 9.310731 7.570254 7.251711 1.377638 6.860398 25 C 10.641960 8.983433 8.579005 2.458567 5.385951 26 C 11.818003 10.044660 9.751696 3.743064 4.826412 27 C 13.053038 11.344691 10.983426 4.878415 3.505828 28 C 13.233964 11.694336 11.182571 5.072164 2.591219 29 C 12.203709 10.805763 10.184389 4.219818 3.506383 30 C 10.876508 9.433835 8.845775 2.835658 4.827576 31 C 14.593096 13.098938 12.550473 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590081 16.197470 33 H 2.149049 3.226985 2.129020 7.346407 14.521538 34 H 5.902278 4.281497 4.497592 4.105171 11.208116 35 H 7.472421 6.986927 6.609106 5.580780 11.050933 36 H 6.048109 4.897399 4.045267 2.565996 9.703483 37 H 10.040381 8.016916 8.055384 3.346183 7.734631 38 H 11.857686 9.960258 9.809197 4.102894 5.626935 39 H 13.960911 12.182280 11.890215 5.843237 3.488145 40 H 12.523117 11.279109 10.552413 4.848433 3.489157 41 H 10.101781 8.806665 8.111374 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953964 12.122423 43 H 4.151282 2.777997 2.083207 5.076885 12.376300 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722390 4.145095 2.695377 1.567214 0.000000 16 C 5.119116 5.058558 3.898470 2.589745 1.478807 17 C 5.840242 5.742630 4.984929 3.820047 2.449963 18 C 6.404640 5.876230 5.301487 4.368021 2.816774 19 C 5.879508 4.964887 4.502340 3.883116 2.436574 20 C 4.945187 3.923189 3.175611 2.672040 1.469111 21 C 5.501305 4.801014 2.594303 1.467668 1.580074 22 C 6.623490 6.177551 3.870907 2.617309 2.687447 23 C 8.502751 8.397952 6.064491 4.789600 4.902266 24 C 8.809127 8.383293 6.024071 4.833443 4.741536 25 C 10.211661 9.655734 7.300483 6.185180 5.973819 26 C 11.292598 10.882782 8.498290 7.339369 7.182927 27 C 12.585345 12.073095 9.696019 8.585196 8.356595 28 C 12.903630 12.176253 9.858049 8.844190 8.509098 29 C 11.978363 11.100990 8.853994 7.920745 7.523698 30 C 10.614374 9.797950 7.527543 6.552799 6.198345 31 C 14.300185 13.511608 11.214415 10.236630 9.864618 32 H 1.080583 3.137030 4.464561 4.892513 5.502620 33 H 3.150809 1.079886 2.880078 4.054568 4.431672 34 H 5.195889 5.483391 4.174776 2.766820 2.218763 35 H 7.461611 6.923779 6.344805 5.376466 3.812834 36 H 5.974547 4.904120 2.751061 2.175347 2.208846 37 H 9.267813 9.315379 7.002116 5.728811 5.881810 38 H 11.217758 11.003850 8.617489 7.404310 7.351730 39 H 13.433025 13.014277 10.620008 9.482269 9.289077 40 H 12.408877 11.374622 9.222710 8.393185 7.925151 41 H 9.943201 8.982199 6.796757 5.918963 5.502769 42 H 4.148554 2.668222 1.085169 2.174631 2.906551 43 H 3.892870 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771159 2.377412 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659906 2.647775 22 C 3.118968 4.178463 4.709150 4.631644 3.880467 23 C 4.785136 5.668897 6.416712 6.694770 6.158035 24 C 4.863324 5.629854 6.078388 6.235088 5.775628 25 C 6.109163 6.702008 6.964776 7.140310 6.829949 26 C 7.157686 7.722935 8.095692 8.395568 8.120341 27 C 8.362814 8.826831 9.066979 9.361578 9.176820 28 C 8.660542 9.039446 9.057595 9.244996 9.132637 29 C 7.824208 8.191494 8.068162 8.127120 8.013008 30 C 6.522447 6.990673 6.963889 6.999242 6.783746 31 C 10.020200 10.327481 10.262287 10.451576 10.408371 32 H 5.667122 6.319757 7.009595 6.635771 5.801752 33 H 5.513834 6.104636 5.988973 4.901065 3.914424 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396282 4.401357 3.723677 2.718979 37 H 5.620592 6.454101 7.289130 7.668447 7.171265 38 H 7.193141 7.819248 8.373635 8.754080 8.428532 39 H 9.210358 9.666773 9.977666 10.339352 10.163845 40 H 8.327941 8.617013 8.316961 8.281171 8.233492 41 H 5.995914 6.453300 6.283540 6.169680 5.937969 42 H 4.304062 5.235826 5.257136 4.249770 2.949832 43 H 4.681011 5.871121 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702905 4.228453 32 H 6.332617 7.343036 9.050656 9.479273 10.912343 33 H 5.011422 6.459033 8.787385 8.609847 9.786633 34 H 2.953470 3.075183 4.323903 4.700246 6.035565 35 H 4.926034 5.369079 6.841641 6.420000 7.126909 36 H 1.084759 2.125342 4.475127 3.907336 4.938959 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475678 6.206992 7.351033 43 H 3.057451 4.072792 6.035226 6.085976 7.359049 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452619 3.717733 32 H 11.926718 13.248398 13.644705 12.777365 11.402828 33 H 11.074528 12.194878 12.175692 11.024120 9.776397 34 H 6.941766 8.218881 8.687061 7.990351 6.669849 35 H 8.193505 9.051919 8.975094 8.017532 7.039244 36 H 6.269783 7.328700 7.303777 6.204581 4.915533 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631308 9.739457 9.746835 8.640117 7.374311 43 H 8.484759 9.690243 9.914065 8.977460 7.663989 31 32 33 34 35 31 C 0.000000 32 H 15.055513 0.000000 33 H 13.462516 4.166214 0.000000 34 H 10.077529 5.610827 6.084717 0.000000 35 H 10.094167 8.033232 6.981923 4.187721 0.000000 36 H 8.617826 6.902243 4.883701 3.962513 5.179999 37 H 6.628636 9.736496 9.759992 5.033678 7.658873 38 H 4.579181 11.773215 11.295942 6.817588 8.522516 39 H 2.673493 14.053228 13.177077 8.986822 9.937762 40 H 2.673744 13.256432 11.197330 8.613253 8.210693 41 H 4.593721 10.783838 8.886280 6.289863 6.408590 42 H 11.049270 5.198523 2.576441 4.789094 6.246650 43 H 11.269286 4.796671 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633202 2.243272 0.000000 39 H 8.332293 4.693942 2.450941 0.000000 40 H 6.513228 6.336644 4.950816 4.297746 0.000000 41 H 4.096832 4.789742 4.289798 4.949459 2.475537 42 H 2.495792 7.477382 8.881651 10.716331 8.886659 43 H 3.193493 6.906275 8.548556 10.574684 9.391751 41 42 43 41 H 0.000000 42 H 6.535953 0.000000 43 H 7.007992 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200906 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3191525027 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000011 0.000007 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2330 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2335 1821. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000967 0.000000158 -0.000000507 2 9 0.000000441 0.000001897 -0.000000504 3 9 0.000001358 -0.000000125 0.000000659 4 8 -0.000000453 -0.000000053 -0.000000197 5 1 -0.000000432 0.000000047 -0.000000212 6 7 0.000000850 -0.000000240 0.000000591 7 7 -0.000000081 -0.000000270 0.000000073 8 7 0.000000477 -0.000000385 0.000000413 9 7 -0.000000240 -0.000000251 -0.000000146 10 7 -0.000000671 -0.000000433 0.000000042 11 6 0.000000379 0.000000109 0.000000054 12 6 0.000000923 -0.000000496 0.000000421 13 6 0.000000238 -0.000000719 0.000000436 14 6 0.000000019 -0.000000146 0.000000122 15 6 0.000000301 0.000000274 0.000000019 16 6 0.000000439 0.000000913 -0.000000166 17 6 0.000001042 0.000001272 -0.000000081 18 6 0.000001273 0.000001291 0.000000115 19 6 0.000001629 0.000000863 0.000000368 20 6 0.000001103 0.000000142 0.000000425 21 6 0.000000049 -0.000000263 0.000000186 22 6 -0.000000304 -0.000000128 -0.000000086 23 6 -0.000001193 0.000000004 -0.000000567 24 6 -0.000000731 -0.000000050 -0.000000279 25 6 -0.000000707 -0.000000184 -0.000000245 26 6 -0.000001255 -0.000000094 -0.000000455 27 6 -0.000001173 0.000000005 -0.000000427 28 6 -0.000000689 -0.000000302 -0.000000068 29 6 -0.000000236 -0.000000564 0.000000218 30 6 -0.000000171 -0.000000343 0.000000097 31 6 -0.000000521 -0.000000608 -0.000000467 32 1 0.000000145 0.000000271 0.000000003 33 1 0.000001255 -0.000000752 0.000000847 34 1 -0.000000109 0.000001057 -0.000000429 35 1 0.000001519 0.000001612 0.000000096 36 1 0.000000364 -0.000000580 0.000000374 37 1 -0.000001606 0.000000174 -0.000000773 38 1 -0.000001599 0.000000068 -0.000000757 39 1 -0.000001548 -0.000000061 -0.000000701 40 1 0.000000223 -0.000000648 0.000000312 41 1 0.000000179 -0.000000490 0.000000244 42 1 0.000000612 -0.000000891 0.000000610 43 1 -0.000000132 -0.000001081 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 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 0.000000270 RMS 0.000000060 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 27 63 DE= 2.14D-11 DEPred=-4.32D-12 R=-4.94D+00 Trust test=-4.94D+00 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00029 0.00210 0.00328 0.00415 0.00956 Eigenvalues --- 0.01218 0.01511 0.01533 0.01580 0.01818 Eigenvalues --- 0.01864 0.01937 0.01963 0.02030 0.02113 Eigenvalues --- 0.02127 0.02170 0.02184 0.02198 0.02216 Eigenvalues --- 0.02222 0.02234 0.02245 0.02287 0.02409 Eigenvalues --- 0.02446 0.02536 0.02587 0.02626 0.02708 Eigenvalues --- 0.02917 0.03642 0.04137 0.05350 0.05625 Eigenvalues --- 0.05731 0.05903 0.06577 0.06684 0.07550 Eigenvalues --- 0.07763 0.08546 0.09207 0.10132 0.12556 Eigenvalues --- 0.13017 0.14505 0.15749 0.15886 0.15945 Eigenvalues --- 0.15994 0.16004 0.16011 0.16015 0.16120 Eigenvalues --- 0.16569 0.17812 0.19656 0.20470 0.21250 Eigenvalues --- 0.21983 0.22305 0.22886 0.22913 0.23979 Eigenvalues --- 0.24146 0.24319 0.24375 0.24553 0.24996 Eigenvalues --- 0.25217 0.25876 0.26033 0.27000 0.27812 Eigenvalues --- 0.29227 0.29978 0.30730 0.31971 0.32523 Eigenvalues --- 0.33281 0.34202 0.34407 0.34998 0.35091 Eigenvalues --- 0.35309 0.35356 0.35418 0.35468 0.35471 Eigenvalues --- 0.35494 0.35628 0.35742 0.35843 0.35956 Eigenvalues --- 0.35988 0.36364 0.36904 0.40713 0.42414 Eigenvalues --- 0.42773 0.43697 0.44092 0.46050 0.46351 Eigenvalues --- 0.46971 0.48040 0.48359 0.49032 0.49898 Eigenvalues --- 0.50843 0.51369 0.52448 0.53074 0.53533 Eigenvalues --- 0.54576 0.56377 0.57087 0.59173 0.60842 Eigenvalues --- 0.65087 0.67738 1.36239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-7.28080959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36501 0.63499 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 -0.00000 0.00000 0.00000 2.06497 R21 2.96160 -0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 0.00000 -0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 -0.00000 0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 0.00000 1.99797 A10 2.15933 0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 0.00000 1.92612 A13 2.21193 0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94634 0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 0.00000 0.00000 2.08083 A30 2.10299 0.00000 -0.00000 0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 -0.00000 0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 0.00000 2.07429 A61 2.10876 -0.00000 -0.00000 -0.00000 -0.00000 2.10876 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 -0.00000 0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 -0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 0.00000 -0.00799 D4 3.13975 -0.00000 0.00000 0.00000 0.00000 3.13975 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00000 2.95563 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 0.00000 3.12661 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18530 D23 2.25165 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97487 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 -0.00000 0.00000 -0.00000 -3.12562 D28 0.00156 0.00000 0.00000 -0.00000 0.00000 0.00156 D29 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D30 1.14929 0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85794 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 -0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 0.00000 0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 0.00000 0.00000 0.30109 D49 -0.25974 -0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 -0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 -0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09334 -0.00000 0.00000 -0.00000 0.00000 -0.09334 D76 3.02132 0.00000 0.00000 -0.00000 0.00000 3.02132 D77 1.24513 -0.00000 0.00000 0.00000 0.00000 1.24513 D78 -1.92339 0.00000 0.00000 -0.00000 0.00000 -1.92339 D79 -2.68967 -0.00000 0.00000 -0.00000 0.00000 -2.68967 D80 0.42500 0.00000 0.00000 -0.00000 0.00000 0.42500 D81 0.00549 0.00000 -0.00000 0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 -0.00000 -0.00000 -0.00000 3.14027 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13937 -0.00000 -0.00001 -0.00000 -0.00001 -3.13938 D86 0.00222 -0.00000 -0.00001 -0.00000 -0.00001 0.00221 D87 0.00168 -0.00000 -0.00001 -0.00000 -0.00001 0.00167 D88 -3.13992 -0.00000 -0.00001 -0.00000 -0.00001 -3.13993 D89 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 -0.00000 0.00000 -0.00000 0.00051 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00020 D92 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D93 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14100 D100 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 0.00000 0.00000 -0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.551835D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728853 5.277933 7.316790 2 9 0 -1.125671 7.880268 3.771357 3 9 0 3.832341 9.717978 3.954469 4 8 0 3.138760 5.678179 4.877476 5 1 0 3.377182 5.429823 3.958315 6 7 0 5.322743 7.403099 0.970484 7 7 0 4.498335 5.999981 2.520862 8 7 0 4.998409 7.112442 3.111066 9 7 0 2.015984 7.547911 8.471431 10 7 0 -0.444533 9.372460 15.439513 11 6 0 4.713153 6.224595 1.238931 12 6 0 5.480125 7.934867 2.169660 13 6 0 4.933347 7.261415 4.555591 14 6 0 3.529278 6.988491 5.058574 15 6 0 2.380138 8.044996 4.919165 16 6 0 1.043544 7.521074 4.564350 17 6 0 0.089425 8.349132 4.105255 18 6 0 0.282114 9.779867 4.196163 19 6 0 1.557692 10.217335 4.183352 20 6 0 2.589018 9.396516 4.382463 21 6 0 3.037536 7.616470 6.290598 22 6 0 2.288291 6.928982 7.362206 23 6 0 1.086625 5.483351 8.893709 24 6 0 1.331608 6.744134 9.356563 25 6 0 0.942204 7.293469 10.668431 26 6 0 0.248372 6.521630 11.607164 27 6 0 -0.110427 7.050930 12.833807 28 6 0 0.222780 8.373317 13.143686 29 6 0 0.915704 9.154577 12.215075 30 6 0 1.269387 8.614569 10.990517 31 6 0 -0.146540 8.926231 14.413900 32 1 0 4.420082 5.514101 0.479348 33 1 0 5.925469 8.891652 2.398540 34 1 0 0.837043 6.467170 4.690623 35 1 0 -0.579626 10.399837 4.437264 36 1 0 3.644133 8.421715 6.691000 37 1 0 0.576004 4.668837 9.384849 38 1 0 -0.017515 5.495020 11.384206 39 1 0 -0.647715 6.444940 13.553909 40 1 0 1.173777 10.179425 12.455540 41 1 0 1.806045 9.213357 10.265739 42 1 0 5.276773 8.258790 4.810329 43 1 0 5.594752 6.525133 5.018733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243143 0.000000 3 F 5.953475 5.290803 0.000000 4 O 2.845749 4.925248 4.201544 0.000000 5 H 3.744250 5.129846 4.312246 0.981520 0.000000 6 N 7.596576 7.046605 4.060065 4.796844 4.075066 7 N 5.585007 6.060418 4.040084 2.739640 1.910062 8 N 5.634139 6.207246 2.976552 2.938640 2.485440 9 N 2.562897 5.663140 5.330224 4.203931 5.167917 10 N 9.352401 11.782888 12.260395 11.749227 12.726657 11 C 6.836854 6.576192 4.511507 4.002036 3.132336 12 C 6.901035 6.797423 3.013340 4.231654 3.727855 13 C 4.671959 6.140822 2.758308 2.414702 2.476513 14 C 3.356647 4.911288 2.959898 1.379209 1.913936 15 C 3.718792 3.692600 2.416279 2.485773 2.959131 16 C 3.616249 2.337382 3.602184 2.807889 3.191626 17 C 4.736449 1.344537 3.988220 4.126592 4.399240 18 C 5.665579 2.402249 3.558983 5.044646 5.344053 19 C 5.851959 3.582187 2.340037 4.856492 5.126544 20 C 5.129608 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873239 3.241227 2.400860 3.215016 22 C 1.743845 5.045223 4.666397 2.908898 3.875517 23 C 1.715031 6.072722 7.061666 4.514349 5.441290 24 C 2.543270 6.206733 6.654325 4.946138 5.920546 25 C 3.989323 7.224269 7.701196 6.400717 7.377530 26 C 4.705945 8.070549 9.034668 7.372548 8.335850 27 C 6.079799 9.156774 10.074781 8.703153 9.672939 28 C 6.767746 9.481664 9.963873 9.170438 10.148175 29 C 6.299427 8.779945 8.778485 8.418294 9.386519 30 C 4.984027 7.641450 7.569162 7.034643 8.002329 31 C 8.197326 10.738549 11.218648 10.596529 11.574141 32 H 7.351809 6.869603 5.485844 4.583911 3.632899 33 H 7.406736 7.254385 2.735857 4.923137 4.572847 34 H 3.017675 2.587304 4.481237 2.440352 2.839836 35 H 6.313053 2.662673 4.490376 6.026129 6.370774 36 H 3.734070 5.618586 3.033863 3.327350 4.060818 37 H 2.444776 6.687322 8.098555 5.282320 6.154102 38 H 4.431795 8.054370 9.373140 7.234166 8.165297 39 H 6.775813 9.898834 11.087513 9.497674 10.454936 40 H 7.123166 9.273005 8.919031 9.030473 9.980809 41 H 4.918315 7.249074 6.647755 6.580805 7.521117 42 H 5.268357 6.497233 2.224435 3.351889 3.512468 43 H 4.667092 6.968244 3.799080 2.601765 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198770 6.630793 6.149634 0.000000 10 N 15.700085 14.237173 13.664696 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603330 13 C 3.608974 2.433222 1.453643 4.891512 12.322251 14 C 4.483403 2.890711 2.442641 3.774996 11.368306 15 C 4.966190 3.797460 3.315753 3.605315 10.973544 16 C 5.589395 4.292452 4.233198 4.026368 11.131540 17 C 6.173281 5.240926 5.159064 4.839120 11.392881 18 C 6.439097 5.905141 5.525941 5.125022 11.274171 19 C 5.693686 5.403455 4.756962 5.071832 11.464026 20 C 4.805057 4.318275 3.555082 4.523866 11.465661 21 C 5.794076 4.354065 3.769415 2.409212 9.945399 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187363 7.247059 7.169027 2.303136 7.766413 24 C 9.310731 7.570253 7.251711 1.377638 6.860398 25 C 10.641960 8.983432 8.579005 2.458567 5.385951 26 C 11.818003 10.044660 9.751697 3.743064 4.826412 27 C 13.053038 11.344691 10.983427 4.878415 3.505828 28 C 13.233964 11.694336 11.182571 5.072164 2.591219 29 C 12.203708 10.805761 10.184388 4.219818 3.506383 30 C 10.876507 9.433834 8.845775 2.835659 4.827576 31 C 14.593095 13.098937 12.550473 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197468 33 H 2.149049 3.226985 2.129020 7.346408 14.521539 34 H 5.902279 4.281493 4.497592 4.105169 11.208113 35 H 7.472414 6.986917 6.609103 5.580786 11.050938 36 H 6.048108 4.897398 4.045267 2.565997 9.703484 37 H 10.040382 8.016916 8.055385 3.346183 7.734631 38 H 11.857686 9.960259 9.809199 4.102894 5.626935 39 H 13.960911 12.182280 11.890216 5.843237 3.488145 40 H 12.523116 11.279108 10.552412 4.848434 3.489157 41 H 10.101780 8.806664 8.111373 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953964 12.122424 43 H 4.151281 2.777999 2.083207 5.076886 12.376303 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612099 1.516208 0.000000 15 C 4.722387 4.145096 2.695377 1.567214 0.000000 16 C 5.119111 5.058558 3.898469 2.589744 1.478807 17 C 5.840234 5.742629 4.984928 3.820047 2.449963 18 C 6.404630 5.876228 5.301486 4.368021 2.816774 19 C 5.879500 4.964885 4.502340 3.883117 2.436574 20 C 4.945182 3.923189 3.175611 2.672040 1.469110 21 C 5.501304 4.801015 2.594304 1.467668 1.580075 22 C 6.623489 6.177551 3.870907 2.617309 2.687447 23 C 8.502751 8.397953 6.064491 4.789600 4.902266 24 C 8.809126 8.383293 6.024071 4.833443 4.741535 25 C 10.211660 9.655735 7.300483 6.185180 5.973818 26 C 11.292597 10.882783 8.498292 7.339369 7.182925 27 C 12.585344 12.073095 9.696021 8.585196 8.356593 28 C 12.903629 12.176254 9.858050 8.844190 8.509098 29 C 11.978361 11.100990 8.853994 7.920745 7.523699 30 C 10.614373 9.797949 7.527543 6.552799 6.198346 31 C 14.300184 13.511608 11.214416 10.236630 9.864617 32 H 1.080583 3.137030 4.464561 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054570 4.431676 34 H 5.195887 5.483393 4.174776 2.766820 2.218762 35 H 7.461601 6.923776 6.344805 5.376467 3.812834 36 H 5.974545 4.904120 2.751061 2.175347 2.208846 37 H 9.267813 9.315380 7.002116 5.728811 5.881810 38 H 11.217758 11.003851 8.617492 7.404310 7.351726 39 H 13.433024 13.014278 10.620010 9.482269 9.289073 40 H 12.408875 11.374621 9.222709 8.393185 7.925153 41 H 9.943200 8.982198 6.796755 5.918963 5.502772 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180834 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639135 3.742176 4.081580 3.659907 2.647775 22 C 3.118968 4.178465 4.709153 4.631647 3.880467 23 C 4.785136 5.668898 6.416715 6.694773 6.158035 24 C 4.863323 5.629855 6.078391 6.235090 5.775628 25 C 6.109163 6.702010 6.964779 7.140313 6.829948 26 C 7.157682 7.722931 8.095690 8.395567 8.120339 27 C 8.362810 8.826828 9.066977 9.361576 9.176818 28 C 8.660541 9.039447 9.057598 9.244998 9.132636 29 C 7.824210 8.191499 8.068170 8.127126 8.013009 30 C 6.522450 6.990679 6.963898 6.999248 6.783748 31 C 10.020199 10.327482 10.262290 10.451578 10.408370 32 H 5.667115 6.319746 7.009583 6.635761 5.801745 33 H 5.513838 6.104639 5.988975 4.901067 3.914428 34 H 1.081342 2.107930 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088618 2.160071 3.324148 36 H 3.478053 4.396282 4.401359 3.723679 2.718979 37 H 5.620592 6.454103 7.289133 7.668449 7.171265 38 H 7.193134 7.819240 8.373629 8.754075 8.428528 39 H 9.210352 9.666767 9.977662 10.339349 10.163841 40 H 8.327945 8.617022 8.316972 8.281179 8.233495 41 H 5.995920 6.453312 6.283554 6.169690 5.937973 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702905 4.228453 32 H 6.332615 7.343034 9.050655 9.479272 10.912341 33 H 5.011423 6.459034 8.787386 8.609848 9.786634 34 H 2.953469 3.075182 4.323902 4.700244 6.035562 35 H 4.926037 5.369084 6.841647 6.420006 7.126915 36 H 1.084759 2.125342 4.475127 3.907337 4.938959 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143444 42 H 2.760064 4.148673 6.475678 6.206992 7.351033 43 H 3.057451 4.072793 6.035227 6.085978 7.359051 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452618 3.717733 32 H 11.926717 13.248397 13.644703 12.777364 11.402826 33 H 11.074529 12.194880 12.175693 11.024120 9.776397 34 H 6.941761 8.218876 8.687059 7.990352 6.669850 35 H 8.193505 9.051919 8.975100 8.017544 7.039257 36 H 6.269784 7.328701 7.303777 6.204580 4.915532 37 H 2.911850 4.247454 5.289309 5.314832 4.315988 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631310 9.739458 9.746835 8.640117 7.374309 43 H 8.484764 9.690248 9.914067 8.977460 7.663989 31 32 33 34 35 31 C 0.000000 32 H 15.055511 0.000000 33 H 13.462517 4.166214 0.000000 34 H 10.077526 5.610824 6.084721 0.000000 35 H 10.094173 8.033218 6.981925 4.187721 0.000000 36 H 8.617826 6.902241 4.883702 3.962513 5.180003 37 H 6.628636 9.736497 9.759993 5.033677 7.658879 38 H 4.579181 11.773214 11.295944 6.817580 8.522511 39 H 2.673493 14.053227 13.177079 8.986815 9.937759 40 H 2.673744 13.256430 11.197330 8.613255 8.210710 41 H 4.593721 10.783836 8.886279 6.289867 6.408609 42 H 11.049270 5.198523 2.576441 4.789095 6.246652 43 H 11.269288 4.796672 3.546153 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633204 2.243272 0.000000 39 H 8.332294 4.693942 2.450941 0.000000 40 H 6.513228 6.336644 4.950816 4.297746 0.000000 41 H 4.096831 4.789742 4.289798 4.949459 2.475537 42 H 2.495792 7.477381 8.881653 10.716333 8.886657 43 H 3.193495 6.906275 8.548562 10.574689 9.391750 41 42 43 41 H 0.000000 42 H 6.535950 0.000000 43 H 7.007989 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200907 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3192674071 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000010 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2135 426. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3307 1211. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001045 0.000000081 -0.000000479 2 9 0.000000716 0.000001967 -0.000000432 3 9 0.000001301 -0.000000168 0.000000677 4 8 -0.000000468 -0.000000032 -0.000000212 5 1 -0.000000434 0.000000044 -0.000000203 6 7 0.000000869 -0.000000191 0.000000388 7 7 0.000000085 -0.000000092 0.000000083 8 7 0.000000384 -0.000000507 0.000000344 9 7 -0.000000284 -0.000000199 0.000000033 10 7 -0.000000584 -0.000000548 -0.000000179 11 6 0.000000322 -0.000000034 0.000000212 12 6 0.000000860 -0.000000511 0.000000659 13 6 0.000000208 -0.000000717 0.000000352 14 6 0.000000083 -0.000000205 0.000000093 15 6 0.000000633 0.000000289 0.000000160 16 6 0.000000289 0.000000904 -0.000000211 17 6 0.000000586 0.000001434 -0.000000271 18 6 0.000001355 0.000001291 0.000000117 19 6 0.000001467 0.000000679 0.000000415 20 6 0.000001209 0.000000380 0.000000356 21 6 0.000000129 -0.000000247 0.000000141 22 6 -0.000000326 -0.000000160 -0.000000130 23 6 -0.000001174 0.000000116 -0.000000558 24 6 -0.000000756 -0.000000155 -0.000000276 25 6 -0.000000721 -0.000000193 -0.000000253 26 6 -0.000001145 -0.000000079 -0.000000532 27 6 -0.000001159 -0.000000253 -0.000000483 28 6 -0.000000650 -0.000000380 -0.000000207 29 6 -0.000000162 -0.000000407 0.000000018 30 6 -0.000000245 -0.000000420 0.000000014 31 6 -0.000000703 -0.000000329 0.000000121 32 1 0.000000164 0.000000255 -0.000000043 33 1 0.000001259 -0.000000694 0.000000836 34 1 -0.000000122 0.000000883 -0.000000417 35 1 0.000001578 0.000001576 0.000000096 36 1 0.000000371 -0.000000561 0.000000388 37 1 -0.000001586 0.000000211 -0.000000803 38 1 -0.000001556 0.000000075 -0.000000720 39 1 -0.000001516 -0.000000076 -0.000000635 40 1 0.000000179 -0.000000602 0.000000330 41 1 0.000000128 -0.000000467 0.000000244 42 1 0.000000606 -0.000000899 0.000000617 43 1 -0.000000143 -0.000001062 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001967 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 0.000000161 RMS 0.000000032 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 27 64 DE= 3.64D-12 DEPred=-8.55D-12 R=-4.25D-01 Trust test=-4.25D-01 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00064 0.00127 0.00229 0.00366 0.00947 Eigenvalues --- 0.01218 0.01524 0.01538 0.01578 0.01820 Eigenvalues --- 0.01865 0.01942 0.01960 0.02025 0.02114 Eigenvalues --- 0.02129 0.02156 0.02171 0.02185 0.02215 Eigenvalues --- 0.02222 0.02234 0.02245 0.02280 0.02417 Eigenvalues --- 0.02450 0.02535 0.02589 0.02624 0.02710 Eigenvalues --- 0.02862 0.03648 0.04094 0.05326 0.05591 Eigenvalues --- 0.05731 0.05884 0.06528 0.06687 0.07552 Eigenvalues --- 0.07795 0.08585 0.09186 0.10019 0.12591 Eigenvalues --- 0.13051 0.14403 0.15825 0.15893 0.15942 Eigenvalues --- 0.15998 0.16004 0.16016 0.16021 0.16126 Eigenvalues --- 0.16679 0.17689 0.19682 0.20469 0.21185 Eigenvalues --- 0.22006 0.22351 0.22831 0.22912 0.23983 Eigenvalues --- 0.24176 0.24334 0.24403 0.24635 0.24995 Eigenvalues --- 0.25222 0.25867 0.26017 0.27015 0.28036 Eigenvalues --- 0.29257 0.29949 0.30832 0.31879 0.32402 Eigenvalues --- 0.33280 0.34231 0.34425 0.35005 0.35085 Eigenvalues --- 0.35304 0.35354 0.35412 0.35473 0.35478 Eigenvalues --- 0.35537 0.35648 0.35754 0.35839 0.35966 Eigenvalues --- 0.35988 0.36360 0.36864 0.40679 0.42369 Eigenvalues --- 0.42771 0.43868 0.44026 0.46042 0.46486 Eigenvalues --- 0.46955 0.47994 0.48308 0.49286 0.49903 Eigenvalues --- 0.50875 0.51721 0.52358 0.52922 0.53511 Eigenvalues --- 0.54670 0.56405 0.57135 0.59301 0.60885 Eigenvalues --- 0.65075 0.67693 1.37474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.76222885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66845 0.33155 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 -0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 -0.00000 -0.00000 1.94634 A29 2.08083 0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 -0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10876 0.00000 0.00000 -0.00000 -0.00000 2.10876 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 0.00000 0.00000 -0.00799 D4 3.13975 0.00000 -0.00000 -0.00000 -0.00000 3.13975 D5 -0.81310 0.00000 0.00000 -0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95563 0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 -0.00000 -0.00000 0.00972 D20 -0.87137 -0.00000 -0.00000 0.00000 0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 0.00000 0.00000 -3.02772 D22 1.18530 -0.00000 -0.00000 0.00000 0.00000 1.18530 D23 2.25165 -0.00000 -0.00000 0.00000 0.00000 2.25165 D24 0.09529 -0.00000 -0.00000 0.00000 0.00000 0.09530 D25 -1.97487 -0.00000 -0.00000 0.00000 0.00000 -1.97487 D26 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 0.00000 0.00000 0.00156 D29 -3.14052 -0.00000 -0.00000 0.00000 0.00000 -3.14051 D30 1.14929 -0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 -0.00000 -0.00000 -1.35165 D32 -2.66014 -0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 -0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00001 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 0.00000 0.00001 0.00001 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00001 -2.07712 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31372 0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 -0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47830 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00000 2.76419 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09334 0.00000 -0.00000 0.00001 0.00001 -0.09333 D76 3.02132 -0.00000 -0.00000 0.00001 0.00001 3.02134 D77 1.24513 0.00000 -0.00000 0.00001 0.00001 1.24514 D78 -1.92339 0.00000 -0.00000 0.00001 0.00001 -1.92338 D79 -2.68967 0.00000 -0.00000 0.00001 0.00001 -2.68966 D80 0.42500 0.00000 -0.00000 0.00001 0.00001 0.42501 D81 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D84 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D86 0.00221 0.00000 0.00000 -0.00000 -0.00000 0.00221 D87 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D88 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D89 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D91 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D93 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14100 -0.00000 -0.00000 0.00000 0.00000 3.14100 D100 -0.00039 -0.00000 -0.00000 0.00000 0.00000 -0.00039 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 0.00000 0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 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 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.850726D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728871 5.277926 7.316794 2 9 0 -1.125675 7.880278 3.771385 3 9 0 3.832342 9.717976 3.954460 4 8 0 3.138760 5.678178 4.877472 5 1 0 3.377180 5.429822 3.958311 6 7 0 5.322739 7.403096 0.970477 7 7 0 4.498330 5.999980 2.520856 8 7 0 4.998407 7.112439 3.111060 9 7 0 2.015989 7.547909 8.471430 10 7 0 -0.444556 9.372467 15.439500 11 6 0 4.713147 6.224593 1.238925 12 6 0 5.480124 7.934864 2.169653 13 6 0 4.933348 7.261412 4.555584 14 6 0 3.529281 6.988489 5.058572 15 6 0 2.380143 8.044996 4.919168 16 6 0 1.043545 7.521078 4.564361 17 6 0 0.089424 8.349139 4.105275 18 6 0 0.282117 9.779874 4.196187 19 6 0 1.557696 10.217337 4.183367 20 6 0 2.589022 9.396516 4.382467 21 6 0 3.037545 7.616467 6.290598 22 6 0 2.288301 6.928978 7.362207 23 6 0 1.086639 5.483345 8.893713 24 6 0 1.331615 6.744131 9.356563 25 6 0 0.942205 7.293468 10.668428 26 6 0 0.248374 6.521628 11.607162 27 6 0 -0.110431 7.050931 12.833802 28 6 0 0.222768 8.373320 13.143678 29 6 0 0.915692 9.154581 12.215066 30 6 0 1.269381 8.614571 10.990511 31 6 0 -0.146558 8.926236 14.413889 32 1 0 4.420073 5.514100 0.479342 33 1 0 5.925470 8.891648 2.398532 34 1 0 0.837044 6.467174 4.690631 35 1 0 -0.579619 10.399844 4.437299 36 1 0 3.644145 8.421710 6.691000 37 1 0 0.576021 4.668831 9.384854 38 1 0 -0.017507 5.495017 11.384206 39 1 0 -0.647718 6.444940 13.553905 40 1 0 1.173759 10.179431 12.455530 41 1 0 1.806038 9.213359 10.265733 42 1 0 5.276776 8.258787 4.810322 43 1 0 5.594755 6.525130 5.018725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243148 0.000000 3 F 5.953480 5.290802 0.000000 4 O 2.845748 4.925250 4.201544 0.000000 5 H 3.744250 5.129852 4.312244 0.981520 0.000000 6 N 7.596577 7.046619 4.060063 4.796844 4.075066 7 N 5.585006 6.060428 4.040081 2.739640 1.910061 8 N 5.634137 6.207253 2.976551 2.938640 2.485440 9 N 2.562897 5.663122 5.330229 4.203932 5.167918 10 N 9.352401 11.782847 12.260399 11.749228 12.726658 11 C 6.836854 6.576206 4.511504 4.002036 3.132336 12 C 6.901034 6.797434 3.013338 4.231654 3.727855 13 C 4.671956 6.140825 2.758309 2.414702 2.476513 14 C 3.356646 4.911289 2.959900 1.379209 1.913936 15 C 3.718795 3.692601 2.416279 2.485773 2.959132 16 C 3.616254 2.337382 3.602183 2.807890 3.191629 17 C 4.736453 1.344537 3.988220 4.126594 4.399244 18 C 5.665582 2.402249 3.558983 5.044648 5.344057 19 C 5.851961 3.582186 2.340037 4.856492 5.126546 20 C 5.129612 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873237 3.241232 2.400861 3.215016 22 C 1.743846 5.045216 4.666402 2.908898 3.875517 23 C 1.715031 6.072715 7.061671 4.514349 5.441289 24 C 2.543270 6.206716 6.654329 4.946138 5.920546 25 C 3.989323 7.224243 7.701201 6.400717 7.377530 26 C 4.705945 8.070523 9.034672 7.372548 8.335850 27 C 6.079798 9.156743 10.074785 8.703153 9.672940 28 C 6.767746 9.481628 9.963877 9.170439 10.148175 29 C 6.299427 8.779908 8.778489 8.418295 9.386520 30 C 4.984027 7.641418 7.569167 7.034644 8.002329 31 C 8.197326 10.738510 11.218652 10.596530 11.574141 32 H 7.351809 6.869619 5.485840 4.583911 3.632899 33 H 7.406735 7.254395 2.735857 4.923137 4.572847 34 H 3.017681 2.587305 4.481236 2.440353 2.839839 35 H 6.313055 2.662674 4.490376 6.026129 6.370778 36 H 3.734068 5.618584 3.033871 3.327350 4.060819 37 H 2.444776 6.687316 8.098559 5.282320 6.154101 38 H 4.431794 8.054350 9.373145 7.234166 8.165296 39 H 6.775813 9.898805 11.087517 9.497674 10.454936 40 H 7.123166 9.272965 8.919035 9.030474 9.980810 41 H 4.918315 7.249042 6.647759 6.580806 7.521117 42 H 5.268355 6.497233 2.224437 3.351889 3.512467 43 H 4.667086 6.968247 3.799082 2.601767 2.691062 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198772 6.630794 6.149636 0.000000 10 N 15.700088 14.237175 13.664700 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197962 1.339657 7.201552 14.603334 13 C 3.608974 2.433222 1.453643 4.891514 12.322258 14 C 4.483404 2.890711 2.442642 3.774997 11.368307 15 C 4.966193 3.797461 3.315754 3.605311 10.973536 16 C 5.589402 4.292457 4.233202 4.026358 11.131521 17 C 6.173293 5.240934 5.159070 4.839104 11.392849 18 C 6.439111 5.905149 5.525948 5.125006 11.274135 19 C 5.693695 5.403459 4.756966 5.071821 11.464003 20 C 4.805061 4.318277 3.555084 4.523863 11.465651 21 C 5.794077 4.354065 3.769415 2.409212 9.945399 22 C 7.091320 5.402402 5.044857 1.299078 8.870277 23 C 9.187363 7.247058 7.169027 2.303136 7.766412 24 C 9.310733 7.570253 7.251712 1.377638 6.860398 25 C 10.641962 8.983433 8.579007 2.458567 5.385951 26 C 11.818005 10.044660 9.751698 3.743064 4.826412 27 C 13.053039 11.344692 10.983429 4.878415 3.505828 28 C 13.233966 11.694337 11.182575 5.072164 2.591219 29 C 12.203711 10.805763 10.184392 4.219818 3.506383 30 C 10.876510 9.433835 8.845778 2.835659 4.827576 31 C 14.593098 13.098939 12.550477 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197467 33 H 2.149049 3.226985 2.129020 7.346412 14.521545 34 H 5.902284 4.281496 4.497595 4.105160 11.208096 35 H 7.472429 6.986926 6.609109 5.580764 11.050890 36 H 6.048110 4.897398 4.045267 2.565999 9.703488 37 H 10.040382 8.016915 8.055384 3.346183 7.734631 38 H 11.857687 9.960258 9.809199 4.102894 5.626935 39 H 13.960912 12.182281 11.890218 5.843237 3.488145 40 H 12.523119 11.279110 10.552416 4.848434 3.489157 41 H 10.101783 8.806665 8.111376 2.457097 5.644321 42 H 3.934302 3.309055 2.068597 4.953967 12.122432 43 H 4.151281 2.778000 2.083207 5.076890 12.376314 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612099 1.516208 0.000000 15 C 4.722390 4.145099 2.695377 1.567214 0.000000 16 C 5.119118 5.058564 3.898470 2.589745 1.478807 17 C 5.840246 5.742639 4.984930 3.820047 2.449963 18 C 6.404642 5.876238 5.301487 4.368021 2.816774 19 C 5.879508 4.964893 4.502340 3.883116 2.436573 20 C 4.945185 3.923193 3.175611 2.672040 1.469111 21 C 5.501305 4.801016 2.594303 1.467668 1.580074 22 C 6.623490 6.177552 3.870907 2.617309 2.687446 23 C 8.502751 8.397953 6.064491 4.789599 4.902266 24 C 8.809127 8.383295 6.024073 4.833443 4.741532 25 C 10.211661 9.655737 7.300487 6.185181 5.973813 26 C 11.292598 10.882785 8.498294 7.339369 7.182920 27 C 12.585345 12.073098 9.696025 8.585197 8.356587 28 C 12.903630 12.176258 9.858055 8.844192 8.509090 29 C 11.978363 11.100994 8.854000 7.920746 7.523691 30 C 10.614374 9.797953 7.527548 6.552800 6.198339 31 C 14.300185 13.511613 11.214422 10.236631 9.864610 32 H 1.080583 3.137030 4.464561 4.892513 5.502618 33 H 3.150809 1.079886 2.880078 4.054571 4.431678 34 H 5.195892 5.483396 4.174777 2.766820 2.218763 35 H 7.461614 6.923787 6.344805 5.376466 3.812833 36 H 5.974546 4.904122 2.751060 2.175347 2.208846 37 H 9.267813 9.315380 7.002115 5.728811 5.881810 38 H 11.217758 11.003853 8.617493 7.404310 7.351723 39 H 13.433024 13.014280 10.620014 9.482270 9.289068 40 H 12.408877 11.374626 9.222715 8.393186 7.925144 41 H 9.943202 8.982202 6.796761 5.918964 5.502765 42 H 4.148554 2.668222 1.085169 2.174632 2.906550 43 H 3.892871 3.180834 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771159 2.377412 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639134 3.742174 4.081577 3.659905 2.647776 22 C 3.118965 4.178459 4.709146 4.631642 3.880467 23 C 4.785133 5.668893 6.416710 6.694769 6.158035 24 C 4.863315 5.629841 6.078376 6.235081 5.775626 25 C 6.109150 6.701989 6.964757 7.140298 6.829943 26 C 7.157670 7.722912 8.095669 8.395554 8.120334 27 C 8.362796 8.826804 9.066952 9.361560 9.176812 28 C 8.660524 9.039419 9.057567 9.244977 9.132629 29 C 7.824192 8.191469 8.068137 8.127104 8.013001 30 C 6.522433 6.990653 6.963868 6.999228 6.783741 31 C 10.020181 10.327451 10.262256 10.451555 10.408362 32 H 5.667122 6.319759 7.009596 6.635770 5.801748 33 H 5.513843 6.104647 5.988985 4.901075 3.914432 34 H 1.081342 2.107931 3.395056 3.852322 3.427162 35 H 3.307280 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396280 4.401356 3.723677 2.718981 37 H 5.620591 6.454099 7.289129 7.668447 7.171266 38 H 7.193125 7.819225 8.373613 8.754065 8.428525 39 H 9.210339 9.666745 9.977638 10.339333 10.163836 40 H 8.327925 8.616989 8.316935 8.281155 8.233485 41 H 5.995903 6.453284 6.283523 6.169669 5.937965 42 H 4.304062 5.235826 5.257136 4.249770 2.949832 43 H 4.681011 5.871122 6.284429 5.534262 4.205248 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102786 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702905 4.228453 32 H 6.332617 7.343035 9.050655 9.479272 10.912341 33 H 5.011425 6.459035 8.787387 8.609850 9.786638 34 H 2.953468 3.075179 4.323900 4.700236 6.035551 35 H 4.926031 5.369074 6.841637 6.419985 7.126885 36 H 1.084759 2.125342 4.475127 3.907338 4.938962 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760063 4.148673 6.475677 6.206995 7.351037 43 H 3.057450 4.072792 6.035226 6.085980 7.359056 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452619 3.717733 32 H 11.926716 13.248396 13.644703 12.777363 11.402827 33 H 11.074533 12.194884 12.175698 11.024126 9.776402 34 H 6.941750 8.218863 8.687044 7.990336 6.669836 35 H 8.193477 9.051885 8.975057 8.017499 7.039218 36 H 6.269786 7.328703 7.303781 6.204585 4.915536 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631314 9.739463 9.746842 8.640124 7.374315 43 H 8.484769 9.690254 9.914076 8.977470 7.663997 31 32 33 34 35 31 C 0.000000 32 H 15.055511 0.000000 33 H 13.462523 4.166214 0.000000 34 H 10.077510 5.610829 6.084725 0.000000 35 H 10.094127 8.033233 6.981935 4.187721 0.000000 36 H 8.617830 6.902242 4.883704 3.962512 5.179997 37 H 6.628636 9.736496 9.759994 5.033676 7.658872 38 H 4.579181 11.773213 11.295947 6.817572 8.522489 39 H 2.673493 14.053226 13.177083 8.986803 9.937726 40 H 2.673744 13.256430 11.197336 8.613239 8.210660 41 H 4.593721 10.783837 8.886285 6.289853 6.408568 42 H 11.049278 5.198522 2.576441 4.789094 6.246649 43 H 11.269298 4.796672 3.546152 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633205 2.243272 0.000000 39 H 8.332297 4.693942 2.450941 0.000000 40 H 6.513232 6.336644 4.950816 4.297746 0.000000 41 H 4.096836 4.789742 4.289798 4.949459 2.475537 42 H 2.495791 7.477381 8.881655 10.716338 8.886665 43 H 3.193492 6.906273 8.548565 10.574695 9.391761 41 42 43 41 H 0.000000 42 H 6.535957 0.000000 43 H 7.007998 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200911 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3194821749 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000007 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3402. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1779. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1932 31. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001045 0.000000119 -0.000000525 2 9 0.000000570 0.000001909 -0.000000502 3 9 0.000001358 -0.000000137 0.000000691 4 8 -0.000000459 -0.000000056 -0.000000228 5 1 -0.000000437 0.000000050 -0.000000195 6 7 0.000000859 -0.000000220 0.000000496 7 7 0.000000016 -0.000000204 0.000000087 8 7 0.000000449 -0.000000461 0.000000377 9 7 -0.000000213 -0.000000252 -0.000000006 10 7 -0.000000577 -0.000000508 -0.000000084 11 6 0.000000374 0.000000042 0.000000133 12 6 0.000000844 -0.000000466 0.000000520 13 6 0.000000205 -0.000000719 0.000000371 14 6 0.000000119 -0.000000117 0.000000164 15 6 0.000000353 0.000000248 0.000000027 16 6 0.000000400 0.000000908 -0.000000149 17 6 0.000000831 0.000001410 -0.000000146 18 6 0.000001302 0.000001184 0.000000086 19 6 0.000001568 0.000000896 0.000000345 20 6 0.000001143 0.000000171 0.000000495 21 6 0.000000093 -0.000000276 0.000000172 22 6 -0.000000349 -0.000000150 -0.000000121 23 6 -0.000001215 0.000000088 -0.000000588 24 6 -0.000000717 -0.000000070 -0.000000272 25 6 -0.000000721 -0.000000173 -0.000000244 26 6 -0.000001175 -0.000000070 -0.000000540 27 6 -0.000001178 -0.000000241 -0.000000458 28 6 -0.000000627 -0.000000378 -0.000000222 29 6 -0.000000148 -0.000000413 0.000000042 30 6 -0.000000232 -0.000000431 0.000000019 31 6 -0.000000709 -0.000000386 0.000000025 32 1 0.000000164 0.000000253 -0.000000013 33 1 0.000001251 -0.000000723 0.000000847 34 1 -0.000000114 0.000000990 -0.000000420 35 1 0.000001544 0.000001598 0.000000050 36 1 0.000000359 -0.000000563 0.000000372 37 1 -0.000001595 0.000000192 -0.000000795 38 1 -0.000001571 0.000000082 -0.000000725 39 1 -0.000001520 -0.000000065 -0.000000638 40 1 0.000000195 -0.000000618 0.000000341 41 1 0.000000133 -0.000000477 0.000000247 42 1 0.000000611 -0.000000891 0.000000619 43 1 -0.000000139 -0.000001079 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001909 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 0.000000162 RMS 0.000000039 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 27 65 DE= 1.36D-11 DEPred=-1.85D-12 R=-7.37D+00 Trust test=-7.37D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00045 0.00175 0.00329 0.00382 0.00946 Eigenvalues --- 0.01209 0.01505 0.01535 0.01564 0.01821 Eigenvalues --- 0.01866 0.01937 0.01966 0.02034 0.02114 Eigenvalues --- 0.02131 0.02155 0.02171 0.02185 0.02215 Eigenvalues --- 0.02225 0.02234 0.02247 0.02280 0.02407 Eigenvalues --- 0.02443 0.02535 0.02595 0.02627 0.02723 Eigenvalues --- 0.02887 0.03660 0.04054 0.05297 0.05624 Eigenvalues --- 0.05730 0.05889 0.06556 0.06697 0.07545 Eigenvalues --- 0.07723 0.08504 0.09153 0.10080 0.12516 Eigenvalues --- 0.12922 0.14312 0.15781 0.15889 0.15944 Eigenvalues --- 0.15986 0.16004 0.16004 0.16016 0.16116 Eigenvalues --- 0.16609 0.17782 0.19583 0.20460 0.21246 Eigenvalues --- 0.21990 0.22302 0.22871 0.22909 0.23981 Eigenvalues --- 0.24141 0.24299 0.24340 0.24582 0.24994 Eigenvalues --- 0.25220 0.25825 0.26009 0.26903 0.27866 Eigenvalues --- 0.29121 0.29924 0.30725 0.31943 0.32440 Eigenvalues --- 0.33260 0.34193 0.34379 0.34999 0.35094 Eigenvalues --- 0.35291 0.35354 0.35411 0.35459 0.35472 Eigenvalues --- 0.35498 0.35626 0.35753 0.35826 0.35965 Eigenvalues --- 0.35987 0.36350 0.36891 0.40652 0.42323 Eigenvalues --- 0.42772 0.43585 0.44057 0.46044 0.46389 Eigenvalues --- 0.46968 0.48107 0.48378 0.49094 0.49908 Eigenvalues --- 0.50861 0.51354 0.52240 0.52940 0.53578 Eigenvalues --- 0.54536 0.56418 0.57150 0.59179 0.60856 Eigenvalues --- 0.65105 0.67657 1.31954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.68167904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.49083292D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 -0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94634 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08084 A30 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05394 A42 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 -0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10876 0.00000 0.00000 0.00000 0.00000 2.10876 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13975 0.00000 0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12967 D19 0.00972 -0.00000 0.00000 0.00001 0.00001 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00001 -0.00001 -0.87138 D21 -3.02772 -0.00000 0.00000 -0.00001 -0.00001 -3.02773 D22 1.18530 -0.00000 0.00000 -0.00001 -0.00001 1.18529 D23 2.25165 -0.00000 0.00000 -0.00002 -0.00002 2.25163 D24 0.09530 -0.00000 0.00000 -0.00002 -0.00002 0.09528 D25 -1.97487 -0.00000 0.00000 -0.00002 -0.00002 -1.97489 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12562 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35165 -0.00000 0.00000 0.00001 0.00001 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00001 0.00001 0.76272 D35 -0.54578 -0.00000 0.00000 0.00001 0.00001 -0.54577 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85794 0.00000 0.00000 0.00001 0.00001 2.85795 D38 1.54945 -0.00000 0.00000 0.00001 0.00001 1.54945 D39 -0.03863 -0.00000 0.00000 -0.00001 -0.00001 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00001 -0.00001 2.45076 D42 -0.07442 -0.00000 0.00000 -0.00001 -0.00001 -0.07443 D43 0.10018 0.00000 0.00000 0.00001 0.00001 0.10019 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 0.00000 0.00000 -2.36107 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00001 0.00001 -2.85491 D48 0.30108 0.00000 0.00000 0.00001 0.00001 0.30109 D49 -0.25974 0.00000 0.00000 0.00001 0.00001 -0.25973 D50 2.89626 -0.00000 0.00000 0.00001 0.00001 2.89627 D51 2.31863 0.00000 0.00000 0.00001 0.00001 2.31864 D52 -0.80855 0.00000 0.00000 0.00001 0.00001 -0.80854 D53 0.03502 -0.00000 0.00000 -0.00002 -0.00002 0.03501 D54 3.04466 -0.00000 0.00000 -0.00001 -0.00001 3.04465 D55 -2.51650 -0.00000 0.00000 -0.00001 -0.00001 -2.51651 D56 0.49314 -0.00000 0.00000 -0.00001 -0.00001 0.49313 D57 1.19642 -0.00000 0.00000 -0.00002 -0.00002 1.19640 D58 -2.07712 -0.00000 0.00000 -0.00002 -0.00002 -2.07714 D59 -0.21352 -0.00000 0.00000 -0.00001 -0.00001 -0.21352 D60 -2.56588 -0.00000 0.00000 -0.00001 -0.00001 -2.56588 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00001 -0.00001 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47830 -0.00000 0.00000 -0.00001 -0.00001 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25823 D72 2.69313 0.00000 0.00000 0.00001 0.00001 2.69314 D73 2.76419 -0.00000 0.00000 0.00001 0.00001 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09333 -0.00000 0.00000 -0.00003 -0.00003 -0.09336 D76 3.02134 -0.00000 0.00000 -0.00003 -0.00003 3.02131 D77 1.24514 -0.00000 0.00000 -0.00003 -0.00003 1.24512 D78 -1.92338 -0.00000 0.00000 -0.00003 -0.00003 -1.92340 D79 -2.68966 -0.00000 0.00000 -0.00003 -0.00003 -2.68968 D80 0.42501 -0.00000 0.00000 -0.00003 -0.00003 0.42498 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13938 0.00000 0.00000 0.00005 0.00005 -3.13933 D86 0.00221 0.00000 0.00000 0.00005 0.00005 0.00226 D87 0.00167 0.00000 0.00000 0.00005 0.00005 0.00172 D88 -3.13993 -0.00000 0.00000 0.00005 0.00005 -3.13988 D89 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14108 0.00000 0.00000 0.00001 0.00001 -3.14107 D93 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14100 -0.00000 0.00000 -0.00001 -0.00001 3.14099 D100 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D104 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000037 0.000004 NO Predicted change in Energy=-1.599086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728808 5.277946 7.316776 2 9 0 -1.125659 7.880277 3.771305 3 9 0 3.832356 9.717981 3.954491 4 8 0 3.138749 5.678181 4.877478 5 1 0 3.377178 5.429822 3.958320 6 7 0 5.322748 7.403097 0.970497 7 7 0 4.498345 5.999974 2.520873 8 7 0 4.998412 7.112436 3.111079 9 7 0 2.015975 7.547912 8.471433 10 7 0 -0.444494 9.372445 15.439536 11 6 0 4.713164 6.224590 1.238943 12 6 0 5.480125 7.934866 2.169674 13 6 0 4.933343 7.261409 4.555603 14 6 0 3.529271 6.988491 5.058579 15 6 0 2.380134 8.045000 4.919160 16 6 0 1.043544 7.521082 4.564331 17 6 0 0.089433 8.349140 4.105218 18 6 0 0.282125 9.779875 4.196122 19 6 0 1.557704 10.217342 4.183330 20 6 0 2.589023 9.396519 4.382461 21 6 0 3.037522 7.616472 6.290597 22 6 0 2.288270 6.928987 7.362202 23 6 0 1.086586 5.483362 8.893699 24 6 0 1.331590 6.744138 9.356561 25 6 0 0.942200 7.293468 10.668434 26 6 0 0.248411 6.521614 11.607188 27 6 0 -0.110377 7.050911 12.833835 28 6 0 0.222797 8.373309 13.143699 29 6 0 0.915679 9.154584 12.215069 30 6 0 1.269352 8.614580 10.990506 31 6 0 -0.146511 8.926219 14.413919 32 1 0 4.420097 5.514095 0.479358 33 1 0 5.925464 8.891652 2.398555 34 1 0 0.837037 6.467179 4.690606 35 1 0 -0.579619 10.399847 4.437204 36 1 0 3.644119 8.421716 6.691002 37 1 0 0.575951 4.668854 9.384832 38 1 0 -0.017445 5.494994 11.384243 39 1 0 -0.647630 6.444908 13.553953 40 1 0 1.173728 10.179441 12.455524 41 1 0 1.805978 9.213380 10.265714 42 1 0 5.276774 8.258782 4.810344 43 1 0 5.594742 6.525123 5.018748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243136 0.000000 3 F 5.953468 5.290806 0.000000 4 O 2.845750 4.925243 4.201544 0.000000 5 H 3.744251 5.129839 4.312251 0.981520 0.000000 6 N 7.596573 7.046572 4.060071 4.796841 4.075063 7 N 5.585011 6.060408 4.040096 2.739642 1.910064 8 N 5.634142 6.207232 2.976557 2.938640 2.485440 9 N 2.562897 5.663173 5.330216 4.203930 5.167917 10 N 9.352401 11.782961 12.260388 11.749225 12.726656 11 C 6.836854 6.576170 4.511519 4.002035 3.132336 12 C 6.901033 6.797396 3.013339 4.231651 3.727853 13 C 4.671964 6.140817 2.758306 2.414702 2.476511 14 C 3.356648 4.911286 2.959896 1.379209 1.913936 15 C 3.718787 3.692599 2.416278 2.485773 2.959133 16 C 3.616240 2.337382 3.602186 2.807886 3.191624 17 C 4.736442 1.344537 3.988222 4.126589 4.399234 18 C 5.665575 2.402248 3.558983 5.044644 5.344049 19 C 5.851956 3.582188 2.340037 4.856493 5.126544 20 C 5.129602 4.058493 1.353651 3.791211 4.066420 21 C 2.869578 4.873244 3.241218 2.400859 3.215015 22 C 1.743845 5.045236 4.666389 2.908897 3.875517 23 C 1.715031 6.072738 7.061658 4.514350 5.441290 24 C 2.543270 6.206768 6.654317 4.946137 5.920545 25 C 3.989323 7.224319 7.701188 6.400716 7.377529 26 C 4.705945 8.070632 9.034666 7.372545 8.335848 27 C 6.079798 9.156861 10.074778 8.703150 9.672938 28 C 6.767746 9.481730 9.963865 9.170437 10.148174 29 C 6.299427 8.779982 8.778472 8.418293 9.386519 30 C 4.984027 7.641476 7.569148 7.034643 8.002328 31 C 8.197326 10.738620 11.218641 10.596527 11.574140 32 H 7.351808 6.869581 5.485859 4.583910 3.632899 33 H 7.406733 7.254355 2.735846 4.923133 4.572844 34 H 3.017664 2.587304 4.481240 2.440351 2.839835 35 H 6.313053 2.662670 4.490376 6.026129 6.370770 36 H 3.734072 5.618592 3.033847 3.327349 4.060818 37 H 2.444776 6.687332 8.098547 5.282321 6.154103 38 H 4.431794 8.054474 9.373143 7.234163 8.165295 39 H 6.775813 9.898940 11.087513 9.497671 10.454935 40 H 7.123166 9.273025 8.919014 9.030472 9.980809 41 H 4.918315 7.249069 6.647734 6.580805 7.521117 42 H 5.268362 6.497232 2.224430 3.351889 3.512467 43 H 4.667101 6.968239 3.799077 2.601764 2.691057 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198765 6.630794 6.149631 0.000000 10 N 15.700080 14.237173 13.664690 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831661 15.432670 12 C 1.321201 2.197963 1.339657 7.201544 14.603321 13 C 3.608974 2.433222 1.453643 4.891508 12.322241 14 C 4.483399 2.890713 2.442641 3.774995 11.368304 15 C 4.966181 3.797464 3.315753 3.605322 10.973557 16 C 5.589379 4.292452 4.233193 4.026386 11.131572 17 C 6.173253 5.240920 5.159053 4.839149 11.392937 18 C 6.439069 5.905136 5.525931 5.125054 11.274234 19 C 5.693665 5.403455 4.756957 5.071853 11.464067 20 C 4.805047 4.318280 3.555081 4.523873 11.465676 21 C 5.794071 4.354067 3.769414 2.409212 9.945399 22 C 7.091314 5.402404 5.044857 1.299078 8.870277 23 C 9.187359 7.247061 7.169028 2.303136 7.766413 24 C 9.310727 7.570254 7.251708 1.377638 6.860399 25 C 10.641955 8.983433 8.579001 2.458567 5.385952 26 C 11.817999 10.044658 9.751690 3.743064 4.826412 27 C 13.053033 11.344689 10.983419 4.878415 3.505829 28 C 13.233959 11.694335 11.182566 5.072164 2.591219 29 C 12.203703 10.805763 10.184386 4.219818 3.506383 30 C 10.876502 9.433836 8.845774 2.835659 4.827576 31 C 14.593090 13.098937 12.550468 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197470 33 H 2.149049 3.226986 2.129020 7.346400 14.521526 34 H 5.902267 4.281495 4.497589 4.105183 11.208140 35 H 7.472382 6.986911 6.609093 5.580828 11.051024 36 H 6.048104 4.897399 4.045266 2.565992 9.703478 37 H 10.040378 8.016919 8.055386 3.346183 7.734631 38 H 11.857682 9.960256 9.809189 4.102894 5.626936 39 H 13.960906 12.182278 11.890207 5.843237 3.488146 40 H 12.523110 11.279110 10.552411 4.848434 3.489157 41 H 10.101775 8.806667 8.111375 2.457097 5.644321 42 H 3.934303 3.309055 2.068598 4.953959 12.122412 43 H 4.151284 2.777994 2.083207 5.076879 12.376285 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612094 1.516208 0.000000 15 C 4.722385 4.145087 2.695379 1.567216 0.000000 16 C 5.119103 5.058543 3.898468 2.589744 1.478806 17 C 5.840217 5.742605 4.984925 3.820046 2.449962 18 C 6.404613 5.876202 5.301484 4.368022 2.816774 19 C 5.879491 4.964866 4.502340 3.883119 2.436576 20 C 4.945181 3.923178 3.175612 2.672040 1.469110 21 C 5.501303 4.801010 2.594305 1.467668 1.580075 22 C 6.623488 6.177546 3.870907 2.617309 2.687448 23 C 8.502751 8.397950 6.064492 4.789600 4.902266 24 C 8.809126 8.383288 6.024068 4.833442 4.741541 25 C 10.211659 9.655728 7.300477 6.185179 5.973827 26 C 11.292597 10.882774 8.498278 7.339366 7.182943 27 C 12.585344 12.073086 9.696007 8.585193 8.356610 28 C 12.903628 12.176246 9.858041 8.844188 8.509109 29 C 11.978360 11.100984 8.853991 7.920744 7.523702 30 C 10.614372 9.797944 7.527542 6.552798 6.198347 31 C 14.300183 13.511600 11.214406 10.236628 9.864630 32 H 1.080583 3.137030 4.464560 4.892512 5.502615 33 H 3.150809 1.079886 2.880079 4.054564 4.431663 34 H 5.195881 5.483381 4.174776 2.766820 2.218762 35 H 7.461581 6.923750 6.344806 5.376470 3.812836 36 H 5.974544 4.904116 2.751062 2.175346 2.208845 37 H 9.267813 9.315378 7.002119 5.728812 5.881808 38 H 11.217758 11.003842 8.617474 7.404307 7.351749 39 H 13.433024 13.014268 10.619993 9.482266 9.289096 40 H 12.408874 11.374616 9.222710 8.393184 7.925152 41 H 9.943198 8.982195 6.796762 5.918963 5.502763 42 H 4.148555 2.668223 1.085168 2.174632 2.906556 43 H 3.892870 3.180839 1.092735 2.117184 3.557197 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446511 0.000000 19 C 2.771162 2.377414 1.348571 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639137 3.742180 4.081587 3.659912 2.647773 22 C 3.118974 4.178476 4.709166 4.631655 3.880467 23 C 4.785141 5.668911 6.416729 6.694780 6.158034 24 C 4.863340 5.629884 6.078422 6.235109 5.775633 25 C 6.109186 6.702049 6.964822 7.140340 6.829957 26 C 7.157723 7.722997 8.095758 8.395613 8.120359 27 C 8.362852 8.826895 9.067050 9.361625 9.176839 28 C 8.660570 9.039498 9.057654 9.245034 9.132650 29 C 7.824223 8.191527 8.068203 8.127145 8.013012 30 C 6.522458 6.990699 6.963921 6.999260 6.783747 31 C 10.020230 10.327536 10.262350 10.451617 10.408385 32 H 5.667108 6.319730 7.009567 6.635754 5.801746 33 H 5.513819 6.104611 5.988945 4.901041 3.914410 34 H 1.081342 2.107930 3.395055 3.852325 3.427163 35 H 3.307281 2.182486 1.088618 2.160071 3.324148 36 H 3.478055 4.396287 4.401367 3.723684 2.718976 37 H 5.620594 6.454110 7.289142 7.668454 7.171262 38 H 7.193186 7.819321 8.373711 8.754131 8.428555 39 H 9.210403 9.666849 9.977748 10.339407 10.163868 40 H 8.327949 8.617036 8.316991 8.281187 8.233491 41 H 5.995910 6.453305 6.283550 6.169682 5.937960 42 H 4.304063 5.235826 5.257139 4.249775 2.949836 43 H 4.681008 5.871117 6.284428 5.534264 4.205250 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702905 4.228453 32 H 6.332615 7.343034 9.050655 9.479272 10.912342 33 H 5.011416 6.459027 8.787381 8.609840 9.786625 34 H 2.953469 3.075186 4.323905 4.700258 6.035582 35 H 4.926048 5.369103 6.841667 6.420047 7.126974 36 H 1.084759 2.125341 4.475127 3.907334 4.938955 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148673 6.475678 6.206988 7.351026 43 H 3.057453 4.072793 6.035228 6.085972 7.359040 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248400 13.644705 12.777364 11.402826 33 H 11.074517 12.194867 12.175682 11.024111 9.776389 34 H 6.941797 8.218912 8.687083 7.990362 6.669856 35 H 8.193595 9.052015 8.975177 8.017592 7.039293 36 H 6.269776 7.328693 7.303772 6.204578 4.915531 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631296 9.739443 9.746825 8.640113 7.374309 43 H 8.484739 9.690223 9.914051 8.977457 7.663989 31 32 33 34 35 31 C 0.000000 32 H 15.055513 0.000000 33 H 13.462505 4.166214 0.000000 34 H 10.077552 5.610819 6.084707 0.000000 35 H 10.094256 8.033198 6.981894 4.187721 0.000000 36 H 8.617821 6.902241 4.883696 3.962513 5.180017 37 H 6.628636 9.736496 9.759989 5.033677 7.658894 38 H 4.579181 11.773218 11.295931 6.817629 8.522616 39 H 2.673493 14.053231 13.177065 8.986860 9.937871 40 H 2.673744 13.256429 11.197322 8.613257 8.210740 41 H 4.593721 10.783834 8.886274 6.289856 6.408612 42 H 11.049259 5.198523 2.576442 4.789096 6.246657 43 H 11.269271 4.796669 3.546160 4.769360 7.312620 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633194 2.243272 0.000000 39 H 8.332285 4.693942 2.450941 0.000000 40 H 6.513228 6.336644 4.950816 4.297747 0.000000 41 H 4.096835 4.789742 4.289799 4.949459 2.475537 42 H 2.495793 7.477383 8.881634 10.716314 8.886658 43 H 3.193498 6.906279 8.548528 10.574657 9.391754 41 42 43 41 H 0.000000 42 H 6.535958 0.000000 43 H 7.008003 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200900 0.0637569 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3188009213 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000059 0.000040 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2163. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3117 2929. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2163. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3307 1211. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001040 0.000000050 -0.000000482 2 9 0.000000582 0.000001905 -0.000000445 3 9 0.000001246 -0.000000159 0.000000678 4 8 -0.000000411 -0.000000050 -0.000000303 5 1 -0.000000442 0.000000025 -0.000000166 6 7 0.000000899 -0.000000141 0.000000322 7 7 0.000000008 -0.000000112 0.000000101 8 7 0.000000335 -0.000000444 0.000000277 9 7 -0.000000326 -0.000000238 -0.000000083 10 7 -0.000000513 -0.000000698 -0.000000537 11 6 0.000000327 -0.000000034 0.000000294 12 6 0.000000943 -0.000000627 0.000000708 13 6 0.000000158 -0.000000726 0.000000440 14 6 -0.000000091 -0.000000166 0.000000051 15 6 0.000000701 0.000000292 0.000000120 16 6 0.000000244 0.000000974 -0.000000214 17 6 0.000000843 0.000001321 -0.000000222 18 6 0.000001382 0.000001357 0.000000101 19 6 0.000001480 0.000000629 0.000000409 20 6 0.000001210 0.000000390 0.000000314 21 6 0.000000088 -0.000000257 0.000000258 22 6 -0.000000239 -0.000000128 -0.000000087 23 6 -0.000001061 0.000000119 -0.000000585 24 6 -0.000000789 -0.000000100 -0.000000242 25 6 -0.000000696 -0.000000144 -0.000000233 26 6 -0.000001136 -0.000000040 -0.000000565 27 6 -0.000001140 -0.000000068 -0.000000414 28 6 -0.000000697 -0.000000422 -0.000000181 29 6 -0.000000212 -0.000000447 0.000000143 30 6 -0.000000237 -0.000000525 0.000000015 31 6 -0.000000733 -0.000000218 0.000000359 32 1 0.000000164 0.000000284 -0.000000055 33 1 0.000001229 -0.000000696 0.000000828 34 1 -0.000000115 0.000000923 -0.000000443 35 1 0.000001574 0.000001613 0.000000151 36 1 0.000000352 -0.000000550 0.000000391 37 1 -0.000001608 0.000000177 -0.000000799 38 1 -0.000001599 0.000000057 -0.000000746 39 1 -0.000001537 -0.000000060 -0.000000657 40 1 0.000000182 -0.000000629 0.000000329 41 1 0.000000155 -0.000000460 0.000000225 42 1 0.000000592 -0.000000891 0.000000609 43 1 -0.000000073 -0.000001085 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 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 0.000000504 RMS 0.000000048 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 27 66 DE= -3.41D-11 DEPred=-1.60D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00066 0.00191 0.00223 0.00328 0.00947 Eigenvalues --- 0.01208 0.01504 0.01531 0.01567 0.01820 Eigenvalues --- 0.01865 0.01942 0.01965 0.02031 0.02114 Eigenvalues --- 0.02129 0.02168 0.02172 0.02186 0.02215 Eigenvalues --- 0.02225 0.02234 0.02245 0.02282 0.02410 Eigenvalues --- 0.02446 0.02535 0.02594 0.02627 0.02725 Eigenvalues --- 0.02869 0.03659 0.04119 0.05299 0.05609 Eigenvalues --- 0.05731 0.05882 0.06551 0.06697 0.07549 Eigenvalues --- 0.07742 0.08516 0.09178 0.10024 0.12517 Eigenvalues --- 0.13038 0.14348 0.15763 0.15888 0.15941 Eigenvalues --- 0.15995 0.16004 0.16006 0.16016 0.16122 Eigenvalues --- 0.16569 0.17728 0.19505 0.20464 0.21221 Eigenvalues --- 0.21993 0.22323 0.22864 0.22909 0.23979 Eigenvalues --- 0.24126 0.24337 0.24370 0.24607 0.24994 Eigenvalues --- 0.25231 0.25845 0.26050 0.27037 0.27986 Eigenvalues --- 0.29179 0.29980 0.30822 0.31921 0.32433 Eigenvalues --- 0.33278 0.34210 0.34403 0.35009 0.35093 Eigenvalues --- 0.35298 0.35352 0.35412 0.35466 0.35474 Eigenvalues --- 0.35511 0.35635 0.35757 0.35830 0.35970 Eigenvalues --- 0.35988 0.36349 0.36872 0.40634 0.42322 Eigenvalues --- 0.42771 0.43581 0.44026 0.46043 0.46454 Eigenvalues --- 0.46969 0.47990 0.48327 0.49212 0.49932 Eigenvalues --- 0.50874 0.51634 0.52372 0.53031 0.53526 Eigenvalues --- 0.54581 0.56425 0.57104 0.59259 0.60853 Eigenvalues --- 0.65066 0.67673 1.34327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.48048401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.63774758D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 -0.00000 2.18735 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 0.00000 -0.00001 -0.00001 2.96160 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15127 A28 1.94635 -0.00000 0.00000 -0.00000 -0.00000 1.94634 A29 2.08084 -0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03337 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05394 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10876 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13975 D5 -0.81310 0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 0.00000 0.00001 0.00001 3.12661 D14 0.00524 -0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12967 -0.00000 0.00000 -0.00001 -0.00001 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00001 -0.00001 0.00972 D20 -0.87138 0.00000 0.00000 0.00001 0.00001 -0.87137 D21 -3.02773 0.00000 0.00000 0.00001 0.00001 -3.02772 D22 1.18529 0.00000 0.00000 0.00001 0.00001 1.18530 D23 2.25163 0.00000 0.00000 0.00002 0.00002 2.25165 D24 0.09528 0.00000 0.00000 0.00002 0.00002 0.09530 D25 -1.97489 0.00000 0.00000 0.00002 0.00002 -1.97487 D26 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 0.00000 0.00000 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D30 1.14929 0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00001 -0.00001 -1.35165 D32 -2.66014 -0.00000 0.00000 -0.00001 -0.00001 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 -0.00001 -0.00001 0.76272 D35 -0.54577 -0.00000 0.00000 -0.00001 -0.00001 -0.54578 D36 -0.92430 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 0.00000 -0.00001 -0.00001 2.85794 D38 1.54945 0.00000 0.00000 -0.00001 -0.00001 1.54945 D39 -0.03863 0.00000 0.00000 0.00001 0.00001 -0.03862 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45076 -0.00000 0.00000 0.00001 0.00001 2.45077 D42 -0.07443 -0.00000 0.00000 0.00001 0.00001 -0.07442 D43 0.10019 0.00000 0.00000 -0.00001 -0.00001 0.10018 D44 2.67303 0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36107 0.00000 0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85491 -0.00000 0.00000 -0.00002 -0.00002 -2.85492 D48 0.30109 -0.00000 0.00000 -0.00001 -0.00001 0.30108 D49 -0.25973 -0.00000 0.00000 -0.00001 -0.00001 -0.25974 D50 2.89627 -0.00000 0.00000 -0.00001 -0.00001 2.89626 D51 2.31864 -0.00000 0.00000 -0.00002 -0.00002 2.31863 D52 -0.80854 -0.00000 0.00000 -0.00001 -0.00001 -0.80856 D53 0.03501 -0.00000 0.00000 0.00002 0.00002 0.03503 D54 3.04465 0.00000 0.00000 0.00002 0.00002 3.04466 D55 -2.51651 0.00000 0.00000 0.00001 0.00001 -2.51650 D56 0.49313 0.00000 0.00000 0.00001 0.00001 0.49314 D57 1.19640 0.00000 0.00000 0.00002 0.00002 1.19643 D58 -2.07714 0.00000 0.00000 0.00002 0.00002 -2.07712 D59 -0.21352 0.00000 0.00000 0.00001 0.00001 -0.21352 D60 -2.56588 0.00000 0.00000 0.00001 0.00001 -2.56588 D61 2.31373 -0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 -0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 0.00000 0.00000 0.00001 0.00001 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00001 0.00001 -2.47830 D71 -0.25823 -0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 0.00000 -0.00001 -0.00001 2.69313 D73 2.76420 0.00000 0.00000 -0.00001 -0.00001 2.76419 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09336 0.00000 0.00000 0.00003 0.00003 -0.09333 D76 3.02131 0.00000 0.00000 0.00003 0.00003 3.02134 D77 1.24512 0.00000 0.00000 0.00003 0.00003 1.24514 D78 -1.92340 0.00000 0.00000 0.00003 0.00003 -1.92338 D79 -2.68968 0.00000 0.00000 0.00003 0.00003 -2.68965 D80 0.42498 0.00000 0.00000 0.00003 0.00003 0.42501 D81 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13933 -0.00000 0.00000 -0.00005 -0.00005 -3.13938 D86 0.00226 -0.00000 0.00000 -0.00005 -0.00005 0.00221 D87 0.00172 -0.00000 0.00000 -0.00005 -0.00005 0.00167 D88 -3.13988 -0.00000 0.00000 -0.00005 -0.00005 -3.13993 D89 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D90 0.00051 0.00000 0.00000 -0.00001 -0.00001 0.00051 D91 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00020 D92 -3.14107 -0.00000 0.00000 -0.00001 -0.00001 -3.14108 D93 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00001 0.00001 3.14100 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000193 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.576803D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728873 5.277925 7.316795 2 9 0 -1.125677 7.880282 3.771387 3 9 0 3.832342 9.717977 3.954459 4 8 0 3.138758 5.678178 4.877471 5 1 0 3.377180 5.429821 3.958310 6 7 0 5.322741 7.403094 0.970477 7 7 0 4.498332 5.999978 2.520856 8 7 0 4.998406 7.112439 3.111060 9 7 0 2.015987 7.547909 8.471428 10 7 0 -0.444555 9.372466 15.439500 11 6 0 4.713150 6.224591 1.238925 12 6 0 5.480124 7.934863 2.169653 13 6 0 4.933347 7.261412 4.555584 14 6 0 3.529279 6.988489 5.058571 15 6 0 2.380143 8.044997 4.919168 16 6 0 1.043545 7.521080 4.564361 17 6 0 0.089423 8.349142 4.105277 18 6 0 0.282118 9.779876 4.196191 19 6 0 1.557697 10.217339 4.183369 20 6 0 2.589022 9.396517 4.382467 21 6 0 3.037545 7.616466 6.290598 22 6 0 2.288300 6.928978 7.362206 23 6 0 1.086641 5.483344 8.893713 24 6 0 1.331614 6.744131 9.356562 25 6 0 0.942204 7.293468 10.668427 26 6 0 0.248375 6.521628 11.607162 27 6 0 -0.110429 7.050930 12.833803 28 6 0 0.222768 8.373320 13.143678 29 6 0 0.915689 9.154582 12.215064 30 6 0 1.269378 8.614571 10.990509 31 6 0 -0.146557 8.926236 14.413889 32 1 0 4.420078 5.514097 0.479342 33 1 0 5.925468 8.891647 2.398532 34 1 0 0.837043 6.467175 4.690629 35 1 0 -0.579618 10.399847 4.437306 36 1 0 3.644145 8.421709 6.691000 37 1 0 0.576024 4.668829 9.384854 38 1 0 -0.017504 5.495016 11.384207 39 1 0 -0.647714 6.444939 13.553906 40 1 0 1.173755 10.179432 12.455527 41 1 0 1.806033 9.213361 10.265729 42 1 0 5.276774 8.258787 4.810322 43 1 0 5.594754 6.525130 5.018725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243150 0.000000 3 F 5.953481 5.290802 0.000000 4 O 2.845748 4.925250 4.201545 0.000000 5 H 3.744250 5.129855 4.312246 0.981520 0.000000 6 N 7.596577 7.046623 4.060065 4.796844 4.075066 7 N 5.585006 6.060432 4.040083 2.739640 1.910061 8 N 5.634137 6.207254 2.976551 2.938639 2.485439 9 N 2.562897 5.663118 5.330230 4.203932 5.167918 10 N 9.352401 11.782844 12.260399 11.749228 12.726658 11 C 6.836855 6.576212 4.511507 4.002035 3.132336 12 C 6.901034 6.797436 3.013339 4.231654 3.727854 13 C 4.671954 6.140825 2.758310 2.414702 2.476512 14 C 3.356645 4.911288 2.959901 1.379209 1.913936 15 C 3.718797 3.692601 2.416279 2.485773 2.959134 16 C 3.616256 2.337382 3.602183 2.807890 3.191632 17 C 4.736456 1.344537 3.988220 4.126594 4.399247 18 C 5.665584 2.402249 3.558983 5.044648 5.344060 19 C 5.851963 3.582186 2.340037 4.856492 5.126548 20 C 5.129614 4.058494 1.353651 3.791211 4.066421 21 C 2.869578 4.873236 3.241233 2.400861 3.215017 22 C 1.743846 5.045215 4.666403 2.908898 3.875518 23 C 1.715030 6.072716 7.061672 4.514349 5.441290 24 C 2.543270 6.206713 6.654330 4.946138 5.920546 25 C 3.989323 7.224239 7.701201 6.400718 7.377530 26 C 4.705946 8.070522 9.034673 7.372548 8.335850 27 C 6.079799 9.156742 10.074786 8.703154 9.672940 28 C 6.767746 9.481625 9.963877 9.170440 10.148176 29 C 6.299427 8.779903 8.778489 8.418296 9.386520 30 C 4.984027 7.641412 7.569166 7.034645 8.002330 31 C 8.197327 10.738507 11.218652 10.596530 11.574142 32 H 7.351811 6.869628 5.485843 4.583911 3.632900 33 H 7.406734 7.254394 2.735856 4.923136 4.572846 34 H 3.017685 2.587305 4.481235 2.440352 2.839840 35 H 6.313056 2.662675 4.490376 6.026129 6.370780 36 H 3.734068 5.618584 3.033872 3.327351 4.060819 37 H 2.444776 6.687318 8.098561 5.282320 6.154101 38 H 4.431795 8.054351 9.373146 7.234166 8.165297 39 H 6.775813 9.898805 11.087518 9.497675 10.454936 40 H 7.123166 9.272958 8.919034 9.030474 9.980810 41 H 4.918315 7.249034 6.647759 6.580806 7.521118 42 H 5.268353 6.497232 2.224437 3.351889 3.512467 43 H 4.667085 6.968248 3.799083 2.601768 2.691062 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184438 1.354984 0.000000 9 N 8.198773 6.630795 6.149635 0.000000 10 N 15.700088 14.237176 13.664699 7.611656 0.000000 11 C 1.353712 1.319069 2.091538 7.831664 15.432672 12 C 1.321201 2.197962 1.339656 7.201552 14.603334 13 C 3.608974 2.433222 1.453643 4.891514 12.322257 14 C 4.483404 2.890711 2.442642 3.774997 11.368307 15 C 4.966194 3.797463 3.315754 3.605310 10.973536 16 C 5.589405 4.292460 4.233202 4.026356 11.131520 17 C 6.173297 5.240938 5.159072 4.839101 11.392846 18 C 6.439116 5.905154 5.525949 5.125001 11.274132 19 C 5.693700 5.403463 4.756967 5.071818 11.464001 20 C 4.805063 4.318279 3.555084 4.523862 11.465651 21 C 5.794078 4.354066 3.769415 2.409212 9.945399 22 C 7.091320 5.402402 5.044857 1.299078 8.870277 23 C 9.187364 7.247058 7.169026 2.303136 7.766413 24 C 9.310733 7.570253 7.251711 1.377638 6.860398 25 C 10.641962 8.983433 8.579007 2.458567 5.385952 26 C 11.818005 10.044660 9.751698 3.743064 4.826412 27 C 13.053040 11.344692 10.983429 4.878416 3.505828 28 C 13.233967 11.694337 11.182574 5.072164 2.591219 29 C 12.203711 10.805764 10.184392 4.219818 3.506383 30 C 10.876510 9.433836 8.845777 2.835658 4.827577 31 C 14.593098 13.098939 12.550477 6.472188 1.157498 32 H 2.150424 2.099996 3.132906 8.590081 16.197469 33 H 2.149049 3.226985 2.129019 7.346410 14.521544 34 H 5.902285 4.281498 4.497594 4.105160 11.208097 35 H 7.472435 6.986931 6.609110 5.580758 11.050884 36 H 6.048110 4.897398 4.045267 2.565999 9.703488 37 H 10.040382 8.016915 8.055383 3.346183 7.734632 38 H 11.857688 9.960259 9.809199 4.102894 5.626935 39 H 13.960913 12.182281 11.890218 5.843238 3.488145 40 H 12.523119 11.279110 10.552416 4.848433 3.489157 41 H 10.101783 8.806666 8.111376 2.457097 5.644322 42 H 3.934302 3.309055 2.068597 4.953966 12.122430 43 H 4.151280 2.777999 2.083207 5.076890 12.376313 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538733 0.000000 14 C 4.071214 3.612099 1.516208 0.000000 15 C 4.722392 4.145098 2.695375 1.567213 0.000000 16 C 5.119122 5.058564 3.898470 2.589744 1.478807 17 C 5.840251 5.742641 4.984930 3.820047 2.449963 18 C 6.404649 5.876240 5.301487 4.368021 2.816774 19 C 5.879513 4.964895 4.502340 3.883116 2.436573 20 C 4.945189 3.923194 3.175611 2.672040 1.469111 21 C 5.501306 4.801016 2.594302 1.467668 1.580075 22 C 6.623490 6.177552 3.870906 2.617309 2.687447 23 C 8.502751 8.397953 6.064489 4.789599 4.902267 24 C 8.809128 8.383295 6.024072 4.833443 4.741533 25 C 10.211662 9.655737 7.300486 6.185180 5.973813 26 C 11.292598 10.882785 8.498293 7.339369 7.182921 27 C 12.585346 12.073098 9.696024 8.585197 8.356588 28 C 12.903631 12.176257 9.858054 8.844191 8.509091 29 C 11.978363 11.100994 8.853999 7.920746 7.523690 30 C 10.614375 9.797953 7.527547 6.552800 6.198338 31 C 14.300186 13.511612 11.214421 10.236631 9.864610 32 H 1.080583 3.137030 4.464561 4.892514 5.502621 33 H 3.150809 1.079886 2.880078 4.054570 4.431676 34 H 5.195893 5.483395 4.174776 2.766819 2.218763 35 H 7.461621 6.923790 6.344805 5.376465 3.812833 36 H 5.974547 4.904122 2.751060 2.175347 2.208846 37 H 9.267813 9.315380 7.002114 5.728810 5.881812 38 H 11.217759 11.003853 8.617492 7.404310 7.351724 39 H 13.433025 13.014280 10.620013 9.482270 9.289069 40 H 12.408877 11.374625 9.222715 8.393186 7.925143 41 H 9.943202 8.982202 6.796761 5.918964 5.502763 42 H 4.148554 2.668222 1.085169 2.174631 2.906549 43 H 3.892870 3.180833 1.092735 2.117185 3.557194 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446513 0.000000 19 C 2.771159 2.377412 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639134 3.742173 4.081576 3.659905 2.647776 22 C 3.118964 4.178458 4.709145 4.631641 3.880467 23 C 4.785134 5.668894 6.416709 6.694769 6.158036 24 C 4.863314 5.629839 6.078374 6.235079 5.775625 25 C 6.109149 6.701986 6.964753 7.140296 6.829943 26 C 7.157671 7.722911 8.095667 8.395553 8.120335 27 C 8.362796 8.826803 9.066950 9.361559 9.176812 28 C 8.660523 9.039416 9.057563 9.244975 9.132628 29 C 7.824190 8.191465 8.068131 8.127100 8.012999 30 C 6.522431 6.990648 6.963862 6.999224 6.783739 31 C 10.020181 10.327449 10.262252 10.451553 10.408361 32 H 5.667127 6.319767 7.009604 6.635776 5.801753 33 H 5.513841 6.104647 5.988984 4.901074 3.914430 34 H 1.081342 2.107930 3.395056 3.852322 3.427162 35 H 3.307280 2.182488 1.088617 2.160071 3.324147 36 H 3.478053 4.396280 4.401355 3.723676 2.718981 37 H 5.620593 6.454101 7.289130 7.668448 7.171267 38 H 7.193127 7.819226 8.373613 8.754066 8.428527 39 H 9.210340 9.666745 9.977637 10.339333 10.163836 40 H 8.327923 8.616984 8.316928 8.281150 8.233482 41 H 5.995899 6.453278 6.283515 6.169664 5.937962 42 H 4.304061 5.235825 5.257134 4.249768 2.949830 43 H 4.681012 5.871122 6.284429 5.534262 4.205248 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228454 32 H 6.332618 7.343036 9.050656 9.479273 10.912343 33 H 5.011424 6.459034 8.787386 8.609849 9.786637 34 H 2.953469 3.075180 4.323903 4.700238 6.035552 35 H 4.926029 5.369071 6.841636 6.419980 7.126879 36 H 1.084759 2.125342 4.475127 3.907338 4.938962 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144068 5.894688 4.629233 3.402371 41 H 4.457394 3.725779 4.038933 2.673716 2.143444 42 H 2.760062 4.148672 6.475676 6.206994 7.351036 43 H 3.057449 4.072792 6.035224 6.085980 7.359055 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248398 13.644704 12.777365 11.402828 33 H 11.074531 12.194882 12.175697 11.024125 9.776401 34 H 6.941752 8.218865 8.687045 7.990336 6.669836 35 H 8.193473 9.051880 8.975051 8.017490 7.039209 36 H 6.269786 7.328703 7.303781 6.204584 4.915536 37 H 2.911850 4.247454 5.289310 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397453 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082522 42 H 8.631312 9.739462 9.746841 8.640123 7.374315 43 H 8.484767 9.690253 9.914075 8.977470 7.663997 31 32 33 34 35 31 C 0.000000 32 H 15.055512 0.000000 33 H 13.462522 4.166214 0.000000 34 H 10.077512 5.610832 6.084722 0.000000 35 H 10.094121 8.033243 6.981934 4.187721 0.000000 36 H 8.617830 6.902244 4.883703 3.962513 5.179994 37 H 6.628637 9.736497 9.759992 5.033679 7.658871 38 H 4.579181 11.773215 11.295945 6.817576 8.522487 39 H 2.673493 14.053228 13.177081 8.986806 9.937723 40 H 2.673744 13.256431 11.197335 8.613238 8.210649 41 H 4.593722 10.783838 8.886284 6.289851 6.408557 42 H 11.049277 5.198523 2.576441 4.789093 6.246647 43 H 11.269298 4.796671 3.546151 4.769363 7.312616 36 37 38 39 40 36 H 0.000000 37 H 5.545658 0.000000 38 H 6.633205 2.243273 0.000000 39 H 8.332296 4.693942 2.450941 0.000000 40 H 6.513232 6.336644 4.950816 4.297746 0.000000 41 H 4.096836 4.789742 4.289798 4.949459 2.475537 42 H 2.495790 7.477379 8.881654 10.716337 8.886664 43 H 3.193491 6.906272 8.548563 10.574694 9.391761 41 42 43 41 H 0.000000 42 H 6.535956 0.000000 43 H 7.007998 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200910 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3194058769 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000056 -0.000039 0.000027 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1143 252. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000999 0.000000159 -0.000000524 2 9 0.000000715 0.000002008 -0.000000453 3 9 0.000001394 -0.000000177 0.000000639 4 8 -0.000000544 -0.000000056 -0.000000044 5 1 -0.000000418 0.000000089 -0.000000319 6 7 0.000000832 -0.000000295 0.000000624 7 7 -0.000000003 -0.000000204 0.000000142 8 7 0.000000438 -0.000000586 0.000000391 9 7 -0.000000201 -0.000000179 0.000000132 10 7 -0.000000715 -0.000000283 0.000000372 11 6 0.000000396 0.000000144 0.000000006 12 6 0.000000828 -0.000000325 0.000000463 13 6 0.000000390 -0.000000751 0.000000293 14 6 0.000000415 -0.000000173 0.000000072 15 6 0.000000206 0.000000168 0.000000165 16 6 0.000000487 0.000000747 -0.000000182 17 6 0.000000551 0.000001518 -0.000000210 18 6 0.000001187 0.000001140 0.000000129 19 6 0.000001565 0.000000897 0.000000387 20 6 0.000001284 0.000000285 0.000000466 21 6 -0.000000039 -0.000000231 0.000000043 22 6 -0.000000421 -0.000000234 -0.000000121 23 6 -0.000001318 0.000000033 -0.000000503 24 6 -0.000000671 -0.000000129 -0.000000375 25 6 -0.000000727 -0.000000254 -0.000000257 26 6 -0.000001245 -0.000000107 -0.000000399 27 6 -0.000001168 -0.000000347 -0.000000564 28 6 -0.000000600 -0.000000251 -0.000000202 29 6 -0.000000171 -0.000000502 -0.000000021 30 6 -0.000000183 -0.000000206 0.000000103 31 6 -0.000000573 -0.000000668 -0.000000518 32 1 0.000000153 0.000000226 0.000000008 33 1 0.000001286 -0.000000733 0.000000816 34 1 -0.000000120 0.000000993 -0.000000377 35 1 0.000001540 0.000001571 0.000000026 36 1 0.000000405 -0.000000547 0.000000369 37 1 -0.000001572 0.000000233 -0.000000806 38 1 -0.000001539 0.000000102 -0.000000712 39 1 -0.000001501 -0.000000078 -0.000000631 40 1 0.000000181 -0.000000586 0.000000323 41 1 0.000000095 -0.000000491 0.000000264 42 1 0.000000619 -0.000000892 0.000000619 43 1 -0.000000238 -0.000001027 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 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 0.000000514 RMS 0.000000058 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 27 67 DE= 2.73D-11 DEPred=-1.58D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00061 0.00182 0.00258 0.00358 0.00939 Eigenvalues --- 0.01219 0.01513 0.01538 0.01581 0.01820 Eigenvalues --- 0.01867 0.01945 0.01964 0.02028 0.02114 Eigenvalues --- 0.02130 0.02156 0.02171 0.02185 0.02214 Eigenvalues --- 0.02224 0.02234 0.02244 0.02280 0.02418 Eigenvalues --- 0.02443 0.02535 0.02593 0.02626 0.02730 Eigenvalues --- 0.02868 0.03660 0.04086 0.05306 0.05611 Eigenvalues --- 0.05734 0.05879 0.06541 0.06703 0.07547 Eigenvalues --- 0.07748 0.08556 0.09164 0.10048 0.12552 Eigenvalues --- 0.13026 0.14316 0.15820 0.15897 0.15941 Eigenvalues --- 0.15996 0.16004 0.16007 0.16017 0.16123 Eigenvalues --- 0.16677 0.17720 0.19660 0.20474 0.21208 Eigenvalues --- 0.22010 0.22361 0.22865 0.22910 0.23987 Eigenvalues --- 0.24185 0.24333 0.24384 0.24634 0.24995 Eigenvalues --- 0.25229 0.25857 0.26032 0.27035 0.28002 Eigenvalues --- 0.29279 0.29944 0.30797 0.31903 0.32419 Eigenvalues --- 0.33267 0.34220 0.34423 0.35005 0.35097 Eigenvalues --- 0.35294 0.35353 0.35411 0.35470 0.35475 Eigenvalues --- 0.35512 0.35643 0.35762 0.35818 0.35961 Eigenvalues --- 0.35988 0.36335 0.36854 0.40621 0.42335 Eigenvalues --- 0.42772 0.43732 0.44197 0.46042 0.46479 Eigenvalues --- 0.46960 0.48018 0.48338 0.49318 0.49923 Eigenvalues --- 0.50880 0.51657 0.52304 0.52967 0.53506 Eigenvalues --- 0.54653 0.56371 0.57104 0.59276 0.60870 Eigenvalues --- 0.65056 0.67577 1.34525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.10421463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26904 0.73096 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 -0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 0.00000 -0.00000 2.60336 R15 2.18735 0.00000 0.00000 -0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 0.00000 2.86522 R19 2.05067 0.00000 -0.00000 0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 0.00000 -0.00000 2.06497 R21 2.96160 0.00000 0.00000 -0.00000 0.00000 2.96161 R22 2.77349 0.00000 -0.00000 0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 -0.00000 2.79454 R24 2.77622 0.00000 -0.00000 0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 0.00000 -0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 -0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 0.00000 -0.00000 0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 -0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 -0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 -0.00000 2.03223 A27 2.15127 -0.00000 -0.00000 0.00000 -0.00000 2.15126 A28 1.94634 0.00000 0.00000 -0.00000 0.00000 1.94635 A29 2.08083 -0.00000 0.00000 -0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 0.00000 2.08275 A33 2.09987 0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10770 0.00000 -0.00000 0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 0.00000 2.08667 A37 2.03337 0.00000 0.00000 -0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 -0.00000 2.05395 A42 2.11432 0.00000 -0.00000 0.00000 -0.00000 2.11432 A43 2.10717 0.00000 0.00000 -0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 -0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 -0.00000 0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 0.00000 -0.00000 1.93019 A48 1.94048 0.00000 -0.00000 0.00000 -0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 0.00000 2.19497 A51 2.09899 0.00000 -0.00000 0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 0.00000 1.99339 A56 2.07766 0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 -0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 -0.00000 0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 0.00000 -0.00000 -0.00799 D4 3.13975 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 -0.00000 0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 -0.00000 0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 -0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 0.00000 -3.12968 D19 0.00972 0.00000 0.00001 -0.00000 0.00000 0.00973 D20 -0.87137 0.00000 -0.00001 0.00001 -0.00000 -0.87137 D21 -3.02772 0.00000 -0.00001 0.00001 -0.00000 -3.02772 D22 1.18530 -0.00000 -0.00001 0.00001 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00001 0.00001 -0.00000 2.25165 D24 0.09530 -0.00000 -0.00001 0.00001 -0.00000 0.09529 D25 -1.97487 -0.00000 -0.00001 0.00001 -0.00000 -1.97487 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 -0.00000 0.00000 0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 0.00000 -0.00000 0.00156 D29 -3.14052 -0.00000 -0.00000 0.00000 0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 0.00000 1.14929 D31 -1.35165 0.00000 0.00000 -0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 -0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00001 -0.00000 0.00000 0.76272 D35 -0.54578 0.00000 0.00001 -0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 0.00000 -0.92431 D37 2.85794 -0.00000 0.00001 -0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00001 -0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00001 0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 -0.00001 0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 0.00001 -0.00000 0.00000 0.10018 D44 2.67303 0.00000 0.00000 -0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 -0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00001 -0.00001 0.00000 -2.85492 D48 0.30108 0.00000 0.00001 -0.00000 0.00001 0.30108 D49 -0.25974 0.00000 0.00001 -0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00001 -0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00001 -0.00001 0.00000 2.31863 D52 -0.80856 0.00000 0.00001 -0.00001 0.00001 -0.80855 D53 0.03503 0.00000 -0.00001 0.00001 -0.00001 0.03502 D54 3.04466 0.00000 -0.00001 0.00001 -0.00000 3.04466 D55 -2.51650 0.00000 -0.00001 0.00001 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00001 0.00000 -0.00000 0.49314 D57 1.19643 -0.00000 -0.00002 0.00001 -0.00001 1.19642 D58 -2.07712 -0.00000 -0.00001 0.00001 -0.00001 -2.07713 D59 -0.21352 0.00000 -0.00000 0.00000 -0.00000 -0.21352 D60 -2.56588 0.00000 -0.00000 0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 0.00000 -0.00000 3.13343 D64 -0.20372 0.00000 -0.00000 0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 0.00000 -0.00000 0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00001 0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 -0.00000 0.48558 D70 -2.47830 -0.00000 -0.00001 0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00001 -0.00000 0.00000 2.69313 D73 2.76419 -0.00000 0.00001 -0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 0.00000 -0.24084 D75 -0.09333 -0.00000 -0.00002 0.00002 -0.00001 -0.09334 D76 3.02134 -0.00000 -0.00002 0.00001 -0.00001 3.02133 D77 1.24514 0.00000 -0.00002 0.00001 -0.00001 1.24514 D78 -1.92338 -0.00000 -0.00002 0.00001 -0.00001 -1.92338 D79 -2.68965 0.00000 -0.00002 0.00001 -0.00001 -2.68966 D80 0.42501 -0.00000 -0.00002 0.00001 -0.00001 0.42500 D81 0.00549 -0.00000 0.00000 -0.00000 0.00000 0.00549 D82 -3.13557 0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13938 0.00000 0.00004 0.00000 0.00004 -3.13934 D86 0.00221 0.00000 0.00004 0.00001 0.00004 0.00225 D87 0.00167 0.00000 0.00004 0.00001 0.00004 0.00171 D88 -3.13993 0.00000 0.00004 0.00001 0.00004 -3.13989 D89 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 0.00000 0.00001 0.00051 D91 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D99 3.14100 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000129 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.903765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728850 5.277931 7.316788 2 9 0 -1.125669 7.880297 3.771366 3 9 0 3.832355 9.717975 3.954472 4 8 0 3.138750 5.678178 4.877471 5 1 0 3.377171 5.429822 3.958310 6 7 0 5.322743 7.403092 0.970482 7 7 0 4.498328 5.999976 2.520858 8 7 0 4.998407 7.112433 3.111064 9 7 0 2.015986 7.547908 8.471431 10 7 0 -0.444546 9.372462 15.439507 11 6 0 4.713146 6.224591 1.238928 12 6 0 5.480127 7.934858 2.169660 13 6 0 4.933346 7.261403 4.555589 14 6 0 3.529277 6.988487 5.058573 15 6 0 2.380144 8.044999 4.919167 16 6 0 1.043546 7.521087 4.564354 17 6 0 0.089430 8.349152 4.105262 18 6 0 0.282129 9.779886 4.196175 19 6 0 1.557710 10.217345 4.183362 20 6 0 2.589031 9.396519 4.382468 21 6 0 3.037540 7.616465 6.290599 22 6 0 2.288292 6.928979 7.362205 23 6 0 1.086622 5.483349 8.893707 24 6 0 1.331607 6.744131 9.356562 25 6 0 0.942203 7.293467 10.668429 26 6 0 0.248412 6.521613 11.607181 27 6 0 -0.110390 7.050914 12.833823 28 6 0 0.222773 8.373317 13.143682 29 6 0 0.915657 9.154591 12.215053 30 6 0 1.269344 8.614582 10.990496 31 6 0 -0.146551 8.926232 14.413895 32 1 0 4.420071 5.514100 0.479343 33 1 0 5.925476 8.891640 2.398540 34 1 0 0.837038 6.467184 4.690623 35 1 0 -0.579606 10.399861 4.437281 36 1 0 3.644143 8.421706 6.691002 37 1 0 0.575995 4.668837 9.384845 38 1 0 -0.017437 5.494990 11.384240 39 1 0 -0.647646 6.444913 13.553939 40 1 0 1.173696 10.179451 12.455504 41 1 0 1.805971 9.213381 10.265705 42 1 0 5.276779 8.258776 4.810329 43 1 0 5.594748 6.525117 5.018730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243148 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845748 4.925248 4.201544 0.000000 5 H 3.744249 5.129849 4.312245 0.981520 0.000000 6 N 7.596576 7.046608 4.060065 4.796844 4.075065 7 N 5.585006 6.060422 4.040084 2.739640 1.910062 8 N 5.634138 6.207248 2.976552 2.938640 2.485440 9 N 2.562897 5.663134 5.330226 4.203931 5.167917 10 N 9.352401 11.782869 12.260396 11.749228 12.726658 11 C 6.836854 6.576197 4.511508 4.002035 3.132336 12 C 6.901034 6.797425 3.013339 4.231654 3.727854 13 C 4.671956 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959899 1.379209 1.913936 15 C 3.718794 3.692600 2.416279 2.485773 2.959132 16 C 3.616253 2.337382 3.602184 2.807889 3.191628 17 C 4.736454 1.344537 3.988220 4.126592 4.399242 18 C 5.665583 2.402249 3.558983 5.044647 5.344055 19 C 5.851962 3.582187 2.340037 4.856492 5.126545 20 C 5.129611 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241228 2.400861 3.215016 22 C 1.743845 5.045222 4.666399 2.908898 3.875517 23 C 1.715031 6.072724 7.061668 4.514349 5.441289 24 C 2.543270 6.206730 6.654327 4.946137 5.920546 25 C 3.989323 7.224261 7.701198 6.400717 7.377529 26 C 4.705945 8.070571 9.034674 7.372546 8.335849 27 C 6.079798 9.156789 10.074786 8.703151 9.672939 28 C 6.767746 9.481649 9.963874 9.170439 10.148175 29 C 6.299427 8.779903 8.778481 8.418296 9.386520 30 C 4.984027 7.641407 7.569158 7.034645 8.002329 31 C 8.197326 10.738532 11.218649 10.596529 11.574141 32 H 7.351809 6.869610 5.485845 4.583911 3.632899 33 H 7.406734 7.254386 2.735855 4.923137 4.572846 34 H 3.017679 2.587304 4.481237 2.440353 2.839838 35 H 6.313057 2.662673 4.490376 6.026129 6.370776 36 H 3.734069 5.618586 3.033865 3.327350 4.060818 37 H 2.444776 6.687322 8.098557 5.282319 6.154101 38 H 4.431794 8.054422 9.373151 7.234163 8.165295 39 H 6.775813 9.898868 11.087521 9.497672 10.454935 40 H 7.123166 9.272941 8.919023 9.030475 9.980810 41 H 4.918316 7.249004 6.647745 6.580807 7.521118 42 H 5.268356 6.497233 2.224435 3.351889 3.512467 43 H 4.667088 6.968245 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630794 6.149635 0.000000 10 N 15.700086 14.237175 13.664698 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201550 14.603332 13 C 3.608974 2.433222 1.453643 4.891513 12.322255 14 C 4.483403 2.890711 2.442641 3.774997 11.368307 15 C 4.966190 3.797461 3.315753 3.605314 10.973540 16 C 5.589397 4.292455 4.233199 4.026364 11.131530 17 C 6.173284 5.240930 5.159066 4.839115 11.392866 18 C 6.439101 5.905145 5.525943 5.125017 11.274155 19 C 5.693688 5.403458 4.756963 5.071828 11.464016 20 C 4.805058 4.318277 3.555083 4.523865 11.465656 21 C 5.794076 4.354065 3.769415 2.409212 9.945399 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247058 7.169026 2.303136 7.766413 24 C 9.310731 7.570253 7.251711 1.377638 6.860398 25 C 10.641960 8.983432 8.579005 2.458567 5.385952 26 C 11.818003 10.044658 9.751694 3.743064 4.826412 27 C 13.053038 11.344690 10.983425 4.878415 3.505829 28 C 13.233965 11.694337 11.182573 5.072164 2.591219 29 C 12.203709 10.805764 10.184393 4.219818 3.506383 30 C 10.876508 9.433837 8.845780 2.835659 4.827576 31 C 14.593096 13.098938 12.550476 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197468 33 H 2.149049 3.226985 2.129020 7.346409 14.521542 34 H 5.902280 4.281495 4.497593 4.105166 11.208104 35 H 7.472418 6.986921 6.609104 5.580779 11.050917 36 H 6.048109 4.897398 4.045267 2.565998 9.703486 37 H 10.040381 8.016915 8.055384 3.346183 7.734631 38 H 11.857686 9.960255 9.809192 4.102894 5.626936 39 H 13.960911 12.182278 11.890212 5.843237 3.488146 40 H 12.523117 11.279112 10.552420 4.848434 3.489157 41 H 10.101782 8.806668 8.111382 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953965 12.122429 43 H 4.151281 2.777998 2.083207 5.076888 12.376310 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722388 4.145096 2.695377 1.567214 0.000000 16 C 5.119114 5.058559 3.898469 2.589744 1.478807 17 C 5.840239 5.742631 4.984929 3.820047 2.449963 18 C 6.404635 5.876230 5.301486 4.368021 2.816774 19 C 5.879503 4.964887 4.502340 3.883117 2.436574 20 C 4.945184 3.923189 3.175611 2.672040 1.469110 21 C 5.501305 4.801015 2.594303 1.467668 1.580075 22 C 6.623489 6.177551 3.870906 2.617309 2.687447 23 C 8.502751 8.397952 6.064490 4.789599 4.902267 24 C 8.809126 8.383293 6.024071 4.833443 4.741535 25 C 10.211661 9.655735 7.300484 6.185180 5.973817 26 C 11.292597 10.882781 8.498285 7.339368 7.182932 27 C 12.585345 12.073094 9.696016 8.585195 8.356598 28 C 12.903630 12.176255 9.858053 8.844191 8.509094 29 C 11.978362 11.100994 8.854003 7.920746 7.523687 30 C 10.614374 9.797953 7.527552 6.552801 6.198333 31 C 14.300184 13.511611 11.214419 10.236631 9.864614 32 H 1.080583 3.137030 4.464561 4.892513 5.502617 33 H 3.150809 1.079886 2.880078 4.054569 4.431675 34 H 5.195889 5.483393 4.174776 2.766820 2.218763 35 H 7.461606 6.923778 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267813 9.315379 7.002115 5.728811 5.881810 38 H 11.217758 11.003847 8.617479 7.404308 7.351741 39 H 13.433024 13.014275 10.620002 9.482268 9.289084 40 H 12.408876 11.374627 9.222723 8.393187 7.925135 41 H 9.943201 8.982204 6.796773 5.918966 5.502750 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180834 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659907 2.647775 22 C 3.118967 4.178464 4.709152 4.631646 3.880468 23 C 4.785137 5.668900 6.416717 6.694774 6.158036 24 C 4.863322 5.629853 6.078389 6.235089 5.775628 25 C 6.109159 6.702004 6.964773 7.140309 6.829947 26 C 7.157696 7.722950 8.095709 8.395581 8.120348 27 C 8.362819 8.826841 9.066991 9.361587 9.176825 28 C 8.660534 9.039436 9.057585 9.244990 9.132633 29 C 7.824186 8.191464 8.068133 8.127099 8.012995 30 C 6.522425 6.990643 6.963859 6.999220 6.783733 31 C 10.020191 10.327469 10.262276 10.451568 10.408366 32 H 5.667119 6.319752 7.009589 6.635766 5.801748 33 H 5.513837 6.104639 5.988976 4.901067 3.914427 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396282 4.401358 3.723678 2.718979 37 H 5.620593 6.454104 7.289134 7.668450 7.171266 38 H 7.193164 7.819282 8.373671 8.754106 8.428547 39 H 9.210371 9.666794 9.977690 10.339369 10.163854 40 H 8.327910 8.616969 8.316914 8.281137 8.233471 41 H 5.995878 6.453251 6.283488 6.169641 5.937945 42 H 4.304062 5.235826 5.257136 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702906 4.228453 32 H 6.332616 7.343035 9.050655 9.479272 10.912341 33 H 5.011423 6.459034 8.787386 8.609848 9.786635 34 H 2.953469 3.075181 4.323903 4.700243 6.035559 35 H 4.926035 5.369082 6.841647 6.420002 7.126907 36 H 1.084759 2.125342 4.475127 3.907337 4.938960 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206993 7.351034 43 H 3.057451 4.072792 6.035225 6.085978 7.359052 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248398 13.644703 12.777362 11.402825 33 H 11.074527 12.194878 12.175695 11.024126 9.776402 34 H 6.941773 8.218884 8.687052 7.990331 6.669828 35 H 8.193528 9.051935 8.975083 8.017497 7.039210 36 H 6.269781 7.328699 7.303779 6.204586 4.915539 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631304 9.739454 9.746839 8.640127 7.374320 43 H 8.484752 9.690239 9.914072 8.977477 7.664006 31 32 33 34 35 31 C 0.000000 32 H 15.055511 0.000000 33 H 13.462520 4.166214 0.000000 34 H 10.077518 5.610827 6.084721 0.000000 35 H 10.094154 8.033225 6.981925 4.187721 0.000000 36 H 8.617829 6.902242 4.883702 3.962512 5.180001 37 H 6.628637 9.736496 9.759992 5.033677 7.658879 38 H 4.579181 11.773216 11.295939 6.817609 8.522560 39 H 2.673493 14.053229 13.177076 8.986832 9.937792 40 H 2.673744 13.256428 11.197338 8.613224 8.210636 41 H 4.593721 10.783834 8.886288 6.289830 6.408529 42 H 11.049275 5.198523 2.576441 4.789095 6.246651 43 H 11.269294 4.796671 3.546153 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633198 2.243272 0.000000 39 H 8.332291 4.693942 2.450941 0.000000 40 H 6.513237 6.336644 4.950816 4.297747 0.000000 41 H 4.096843 4.789742 4.289799 4.949459 2.475537 42 H 2.495792 7.477380 8.881640 10.716325 8.886674 43 H 3.193494 6.906274 8.548538 10.574673 9.391776 41 42 43 41 H 0.000000 42 H 6.535970 0.000000 43 H 7.008020 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200908 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3193261631 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000034 0.000025 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1741. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2330 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2872. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2335 1821. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001020 0.000000069 -0.000000495 2 9 0.000000655 0.000001947 -0.000000459 3 9 0.000001386 -0.000000148 0.000000647 4 8 -0.000000461 -0.000000023 -0.000000216 5 1 -0.000000437 0.000000052 -0.000000195 6 7 0.000000864 -0.000000207 0.000000467 7 7 0.000000046 -0.000000136 0.000000078 8 7 0.000000430 -0.000000486 0.000000372 9 7 -0.000000294 -0.000000220 -0.000000001 10 7 -0.000000632 -0.000000472 -0.000000015 11 6 0.000000326 -0.000000011 0.000000147 12 6 0.000000870 -0.000000470 0.000000581 13 6 0.000000209 -0.000000717 0.000000350 14 6 0.000000115 -0.000000148 0.000000122 15 6 0.000000490 0.000000201 0.000000123 16 6 0.000000349 0.000000907 -0.000000203 17 6 0.000000689 0.000001415 -0.000000204 18 6 0.000001387 0.000001288 0.000000130 19 6 0.000001473 0.000000731 0.000000383 20 6 0.000001102 0.000000329 0.000000427 21 6 0.000000105 -0.000000261 0.000000090 22 6 -0.000000358 -0.000000136 -0.000000083 23 6 -0.000001196 0.000000096 -0.000000576 24 6 -0.000000707 -0.000000103 -0.000000291 25 6 -0.000000716 -0.000000189 -0.000000265 26 6 -0.000001171 -0.000000081 -0.000000515 27 6 -0.000001178 -0.000000137 -0.000000431 28 6 -0.000000664 -0.000000338 -0.000000140 29 6 -0.000000203 -0.000000467 0.000000118 30 6 -0.000000228 -0.000000402 0.000000038 31 6 -0.000000612 -0.000000487 -0.000000220 32 1 0.000000159 0.000000253 -0.000000022 33 1 0.000001261 -0.000000715 0.000000846 34 1 -0.000000116 0.000000936 -0.000000412 35 1 0.000001563 0.000001566 0.000000081 36 1 0.000000381 -0.000000570 0.000000391 37 1 -0.000001586 0.000000200 -0.000000795 38 1 -0.000001570 0.000000074 -0.000000730 39 1 -0.000001521 -0.000000064 -0.000000659 40 1 0.000000194 -0.000000626 0.000000326 41 1 0.000000149 -0.000000480 0.000000243 42 1 0.000000611 -0.000000895 0.000000620 43 1 -0.000000144 -0.000001075 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 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 0.000000076 RMS 0.000000013 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 27 68 DE= -4.18D-11 DEPred=-1.90D-11 R= 2.20D+00 Trust test= 2.20D+00 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00061 0.00210 0.00264 0.00315 0.00937 Eigenvalues --- 0.01223 0.01508 0.01533 0.01572 0.01820 Eigenvalues --- 0.01865 0.01941 0.01963 0.02030 0.02114 Eigenvalues --- 0.02129 0.02162 0.02171 0.02186 0.02215 Eigenvalues --- 0.02223 0.02234 0.02245 0.02282 0.02412 Eigenvalues --- 0.02443 0.02535 0.02592 0.02627 0.02716 Eigenvalues --- 0.02879 0.03676 0.04095 0.05296 0.05624 Eigenvalues --- 0.05729 0.05883 0.06556 0.06706 0.07546 Eigenvalues --- 0.07739 0.08505 0.09180 0.10141 0.12566 Eigenvalues --- 0.13027 0.14319 0.15787 0.15889 0.15943 Eigenvalues --- 0.15992 0.16003 0.16005 0.16017 0.16117 Eigenvalues --- 0.16622 0.17775 0.19594 0.20460 0.21222 Eigenvalues --- 0.21995 0.22326 0.22840 0.22908 0.23983 Eigenvalues --- 0.24148 0.24339 0.24366 0.24614 0.24994 Eigenvalues --- 0.25231 0.25843 0.26040 0.26967 0.27958 Eigenvalues --- 0.29180 0.29952 0.30806 0.31942 0.32434 Eigenvalues --- 0.33264 0.34224 0.34395 0.35003 0.35099 Eigenvalues --- 0.35291 0.35355 0.35416 0.35467 0.35475 Eigenvalues --- 0.35510 0.35634 0.35764 0.35817 0.35964 Eigenvalues --- 0.35988 0.36338 0.36880 0.40627 0.42328 Eigenvalues --- 0.42771 0.43596 0.44045 0.46046 0.46420 Eigenvalues --- 0.46960 0.48089 0.48342 0.49200 0.49898 Eigenvalues --- 0.50907 0.51544 0.52248 0.53019 0.53570 Eigenvalues --- 0.54552 0.56375 0.57154 0.59264 0.60835 Eigenvalues --- 0.65084 0.67654 1.33338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.48263424D-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: 0.89524 0.10476 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 0.00000 -0.00000 0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 -0.00000 0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 -0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 -0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 -0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 -0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 0.00000 -0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 -0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 -0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 0.00000 0.00000 -0.00000 -0.00000 -3.02772 D22 1.18529 -0.00000 0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 0.00000 -0.00000 -0.00000 2.25165 D24 0.09529 -0.00000 0.00000 -0.00000 -0.00000 0.09529 D25 -1.97487 -0.00000 0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 -0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 0.00000 0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 -0.00000 0.00000 -0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 -0.00000 0.00000 -0.00000 -2.85492 D48 0.30108 0.00000 -0.00000 0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 -0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 -0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 0.00000 0.00000 -0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31373 -0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 0.00000 0.00000 -0.00000 0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09334 -0.00000 0.00000 -0.00000 -0.00000 -0.09334 D76 3.02133 0.00000 0.00000 -0.00000 -0.00000 3.02133 D77 1.24514 0.00000 0.00000 -0.00000 -0.00000 1.24514 D78 -1.92338 0.00000 0.00000 -0.00000 -0.00000 -1.92338 D79 -2.68966 -0.00000 0.00000 -0.00000 -0.00000 -2.68966 D80 0.42500 -0.00000 0.00000 -0.00000 -0.00000 0.42500 D81 0.00549 0.00000 -0.00000 0.00000 0.00000 0.00549 D82 -3.13557 -0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13934 -0.00000 -0.00000 -0.00000 -0.00000 -3.13934 D86 0.00225 -0.00000 -0.00000 -0.00000 -0.00000 0.00224 D87 0.00171 -0.00000 -0.00000 -0.00000 -0.00000 0.00170 D88 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D89 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D90 0.00051 0.00000 -0.00000 0.00000 -0.00000 0.00051 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D100 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 0.00000 -0.00000 0.00000 3.14150 D104 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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=-3.606274D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728851 5.277931 7.316788 2 9 0 -1.125669 7.880294 3.771366 3 9 0 3.832354 9.717975 3.954472 4 8 0 3.138752 5.678178 4.877471 5 1 0 3.377173 5.429822 3.958311 6 7 0 5.322741 7.403093 0.970482 7 7 0 4.498329 5.999976 2.520859 8 7 0 4.998407 7.112434 3.111064 9 7 0 2.015986 7.547908 8.471431 10 7 0 -0.444545 9.372463 15.439507 11 6 0 4.713147 6.224591 1.238928 12 6 0 5.480126 7.934860 2.169659 13 6 0 4.933347 7.261405 4.555589 14 6 0 3.529278 6.988487 5.058573 15 6 0 2.380143 8.044999 4.919167 16 6 0 1.043546 7.521086 4.564353 17 6 0 0.089430 8.349150 4.105262 18 6 0 0.282128 9.779884 4.196175 19 6 0 1.557709 10.217344 4.183362 20 6 0 2.589030 9.396519 4.382469 21 6 0 3.037540 7.616465 6.290599 22 6 0 2.288292 6.928979 7.362205 23 6 0 1.086622 5.483349 8.893708 24 6 0 1.331608 6.744131 9.356562 25 6 0 0.942203 7.293467 10.668429 26 6 0 0.248407 6.521615 11.607179 27 6 0 -0.110394 7.050917 12.833820 28 6 0 0.222773 8.373317 13.143682 29 6 0 0.915663 9.154590 12.215055 30 6 0 1.269349 8.614580 10.990498 31 6 0 -0.146550 8.926232 14.413895 32 1 0 4.420073 5.514100 0.479343 33 1 0 5.925473 8.891642 2.398540 34 1 0 0.837039 6.467182 4.690623 35 1 0 -0.579608 10.399858 4.437281 36 1 0 3.644142 8.421706 6.691002 37 1 0 0.575996 4.668837 9.384845 38 1 0 -0.017446 5.494993 11.384236 39 1 0 -0.647654 6.444916 13.553936 40 1 0 1.173706 10.179448 12.455507 41 1 0 1.805980 9.213378 10.265708 42 1 0 5.276778 8.258778 4.810329 43 1 0 5.594749 6.525119 5.018730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243148 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744250 5.129849 4.312246 0.981520 0.000000 6 N 7.596576 7.046607 4.060065 4.796843 4.075065 7 N 5.585007 6.060423 4.040085 2.739640 1.910062 8 N 5.634138 6.207247 2.976552 2.938640 2.485440 9 N 2.562897 5.663134 5.330225 4.203931 5.167918 10 N 9.352401 11.782870 12.260394 11.749228 12.726658 11 C 6.836854 6.576197 4.511509 4.002035 3.132336 12 C 6.901034 6.797423 3.013339 4.231653 3.727854 13 C 4.671957 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718794 3.692600 2.416279 2.485773 2.959132 16 C 3.616253 2.337382 3.602184 2.807889 3.191628 17 C 4.736453 1.344537 3.988220 4.126593 4.399242 18 C 5.665582 2.402249 3.558983 5.044647 5.344055 19 C 5.851961 3.582187 2.340037 4.856492 5.126546 20 C 5.129611 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873239 3.241228 2.400860 3.215016 22 C 1.743846 5.045222 4.666398 2.908898 3.875517 23 C 1.715031 6.072723 7.061668 4.514349 5.441290 24 C 2.543270 6.206730 6.654326 4.946138 5.920546 25 C 3.989323 7.224261 7.701197 6.400717 7.377530 26 C 4.705945 8.070568 9.034673 7.372547 8.335849 27 C 6.079799 9.156786 10.074785 8.703152 9.672939 28 C 6.767746 9.481650 9.963873 9.170439 10.148175 29 C 6.299427 8.779906 8.778480 8.418296 9.386520 30 C 4.984027 7.641411 7.569157 7.034645 8.002329 31 C 8.197326 10.738533 11.218648 10.596529 11.574142 32 H 7.351809 6.869610 5.485846 4.583910 3.632899 33 H 7.406734 7.254384 2.735854 4.923136 4.572846 34 H 3.017679 2.587304 4.481237 2.440353 2.839838 35 H 6.313056 2.662673 4.490376 6.026129 6.370776 36 H 3.734069 5.618585 3.033864 3.327350 4.060818 37 H 2.444776 6.687322 8.098556 5.282320 6.154102 38 H 4.431795 8.054416 9.373149 7.234164 8.165296 39 H 6.775813 9.898863 11.087519 9.497673 10.454935 40 H 7.123166 9.272947 8.919023 9.030474 9.980810 41 H 4.918316 7.249012 6.647745 6.580807 7.521118 42 H 5.268356 6.497233 2.224435 3.351889 3.512467 43 H 4.667089 6.968245 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149635 0.000000 10 N 15.700086 14.237175 13.664698 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201550 14.603331 13 C 3.608974 2.433222 1.453643 4.891513 12.322255 14 C 4.483403 2.890711 2.442641 3.774997 11.368306 15 C 4.966190 3.797462 3.315753 3.605314 10.973540 16 C 5.589396 4.292456 4.233199 4.026365 11.131531 17 C 6.173283 5.240930 5.159066 4.839115 11.392866 18 C 6.439100 5.905146 5.525943 5.125017 11.274155 19 C 5.693688 5.403458 4.756963 5.071828 11.464015 20 C 4.805057 4.318278 3.555083 4.523865 11.465655 21 C 5.794076 4.354065 3.769415 2.409212 9.945399 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247058 7.169027 2.303136 7.766413 24 C 9.310731 7.570253 7.251711 1.377638 6.860398 25 C 10.641960 8.983433 8.579005 2.458567 5.385952 26 C 11.818003 10.044659 9.751694 3.743064 4.826412 27 C 13.053038 11.344690 10.983425 4.878415 3.505829 28 C 13.233964 11.694337 11.182573 5.072164 2.591219 29 C 12.203709 10.805764 10.184393 4.219818 3.506383 30 C 10.876508 9.433837 8.845779 2.835659 4.827576 31 C 14.593096 13.098939 12.550475 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197468 33 H 2.149049 3.226985 2.129020 7.346408 14.521541 34 H 5.902279 4.281496 4.497593 4.105166 11.208105 35 H 7.472417 6.986922 6.609104 5.580779 11.050917 36 H 6.048108 4.897398 4.045267 2.565997 9.703486 37 H 10.040381 8.016916 8.055384 3.346183 7.734632 38 H 11.857686 9.960256 9.809193 4.102894 5.626936 39 H 13.960911 12.182279 11.890213 5.843237 3.488146 40 H 12.523117 11.279112 10.552419 4.848434 3.489157 41 H 10.101781 8.806668 8.111380 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953965 12.122428 43 H 4.151281 2.777998 2.083207 5.076888 12.376310 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722388 4.145095 2.695377 1.567214 0.000000 16 C 5.119114 5.058558 3.898469 2.589745 1.478807 17 C 5.840238 5.742630 4.984929 3.820047 2.449963 18 C 6.404635 5.876228 5.301486 4.368021 2.816774 19 C 5.879504 4.964886 4.502340 3.883117 2.436574 20 C 4.945184 3.923189 3.175611 2.672040 1.469110 21 C 5.501304 4.801015 2.594303 1.467668 1.580075 22 C 6.623489 6.177551 3.870907 2.617309 2.687447 23 C 8.502751 8.397952 6.064491 4.789599 4.902266 24 C 8.809127 8.383293 6.024072 4.833443 4.741535 25 C 10.211660 9.655735 7.300485 6.185180 5.973817 26 C 11.292598 10.882781 8.498287 7.339368 7.182931 27 C 12.585345 12.073094 9.696017 8.585195 8.356597 28 C 12.903629 12.176255 9.858053 8.844191 8.509094 29 C 11.978362 11.100993 8.854002 7.920746 7.523688 30 C 10.614373 9.797952 7.527551 6.552801 6.198335 31 C 14.300184 13.511610 11.214419 10.236631 9.864614 32 H 1.080583 3.137030 4.464561 4.892513 5.502617 33 H 3.150809 1.079886 2.880078 4.054569 4.431674 34 H 5.195889 5.483392 4.174777 2.766820 2.218763 35 H 7.461606 6.923777 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267813 9.315380 7.002116 5.728811 5.881810 38 H 11.217758 11.003848 8.617481 7.404308 7.351740 39 H 13.433025 13.014275 10.620003 9.482268 9.289082 40 H 12.408876 11.374625 9.222721 8.393187 7.925137 41 H 9.943200 8.982203 6.796770 5.918965 5.502752 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659907 2.647775 22 C 3.118968 4.178464 4.709151 4.631646 3.880467 23 C 4.785137 5.668899 6.416716 6.694773 6.158036 24 C 4.863322 5.629853 6.078388 6.235088 5.775627 25 C 6.109159 6.702004 6.964772 7.140308 6.829946 26 C 7.157694 7.722947 8.095705 8.395579 8.120346 27 C 8.362818 8.826838 9.066988 9.361584 9.176823 28 C 8.660534 9.039436 9.057585 9.244989 9.132632 29 C 7.824189 8.191467 8.068135 8.127100 8.012995 30 C 6.522427 6.990647 6.963862 6.999222 6.783734 31 C 10.020191 10.327469 10.262275 10.451567 10.408366 32 H 5.667118 6.319752 7.009589 6.635766 5.801748 33 H 5.513836 6.104637 5.988974 4.901065 3.914426 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396282 4.401358 3.723678 2.718979 37 H 5.620593 6.454103 7.289133 7.668449 7.171265 38 H 7.193160 7.819277 8.373665 8.754101 8.428544 39 H 9.210369 9.666790 9.977685 10.339366 10.163852 40 H 8.327914 8.616974 8.316919 8.281140 8.233473 41 H 5.995883 6.453257 6.283494 6.169645 5.937947 42 H 4.304062 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343035 9.050655 9.479272 10.912341 33 H 5.011422 6.459033 8.787385 8.609847 9.786635 34 H 2.953469 3.075182 4.323903 4.700243 6.035559 35 H 4.926035 5.369081 6.841646 6.420001 7.126906 36 H 1.084759 2.125342 4.475127 3.907337 4.938960 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206993 7.351034 43 H 3.057451 4.072793 6.035225 6.085978 7.359052 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248398 13.644703 12.777362 11.402825 33 H 11.074527 12.194878 12.175694 11.024124 9.776401 34 H 6.941772 8.218883 8.687053 7.990333 6.669831 35 H 8.193523 9.051931 8.975083 8.017500 7.039213 36 H 6.269781 7.328699 7.303779 6.204585 4.915538 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631305 9.739455 9.746839 8.640126 7.374319 43 H 8.484754 9.690241 9.914072 8.977476 7.664004 31 32 33 34 35 31 C 0.000000 32 H 15.055511 0.000000 33 H 13.462519 4.166214 0.000000 34 H 10.077519 5.610826 6.084719 0.000000 35 H 10.094154 8.033225 6.981923 4.187721 0.000000 36 H 8.617828 6.902242 4.883702 3.962513 5.180001 37 H 6.628637 9.736496 9.759992 5.033678 7.658878 38 H 4.579181 11.773216 11.295939 6.817606 8.522553 39 H 2.673493 14.053229 13.177076 8.986831 9.937786 40 H 2.673744 13.256428 11.197336 8.613228 8.210642 41 H 4.593721 10.783834 8.886286 6.289835 6.408536 42 H 11.049274 5.198523 2.576441 4.789095 6.246651 43 H 11.269294 4.796671 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633198 2.243272 0.000000 39 H 8.332291 4.693942 2.450941 0.000000 40 H 6.513235 6.336644 4.950816 4.297747 0.000000 41 H 4.096841 4.789742 4.289799 4.949459 2.475537 42 H 2.495792 7.477381 8.881642 10.716326 8.886672 43 H 3.193494 6.906275 8.548542 10.574676 9.391774 41 42 43 41 H 0.000000 42 H 6.535967 0.000000 43 H 7.008016 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200908 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3193357649 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000003 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1461. 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 3.55D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3269 2670. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 2 cycles NFock= 2 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 -0.000001021 0.000000097 -0.000000506 2 9 0.000000657 0.000001947 -0.000000449 3 9 0.000001385 -0.000000133 0.000000640 4 8 -0.000000467 -0.000000018 -0.000000205 5 1 -0.000000433 0.000000048 -0.000000206 6 7 0.000000876 -0.000000214 0.000000447 7 7 0.000000026 -0.000000119 0.000000081 8 7 0.000000410 -0.000000495 0.000000373 9 7 -0.000000266 -0.000000236 -0.000000005 10 7 -0.000000613 -0.000000508 -0.000000090 11 6 0.000000329 -0.000000002 0.000000148 12 6 0.000000888 -0.000000489 0.000000600 13 6 0.000000210 -0.000000713 0.000000367 14 6 0.000000074 -0.000000190 0.000000130 15 6 0.000000528 0.000000222 0.000000137 16 6 0.000000334 0.000000893 -0.000000200 17 6 0.000000703 0.000001434 -0.000000215 18 6 0.000001343 0.000001262 0.000000113 19 6 0.000001475 0.000000767 0.000000400 20 6 0.000001115 0.000000290 0.000000409 21 6 0.000000120 -0.000000255 0.000000109 22 6 -0.000000345 -0.000000137 -0.000000100 23 6 -0.000001186 0.000000086 -0.000000553 24 6 -0.000000733 -0.000000098 -0.000000294 25 6 -0.000000713 -0.000000195 -0.000000255 26 6 -0.000001159 -0.000000080 -0.000000513 27 6 -0.000001148 -0.000000194 -0.000000447 28 6 -0.000000656 -0.000000361 -0.000000177 29 6 -0.000000202 -0.000000441 0.000000064 30 6 -0.000000241 -0.000000400 0.000000027 31 6 -0.000000650 -0.000000412 -0.000000065 32 1 0.000000158 0.000000260 -0.000000027 33 1 0.000001263 -0.000000718 0.000000838 34 1 -0.000000112 0.000000943 -0.000000413 35 1 0.000001568 0.000001574 0.000000080 36 1 0.000000376 -0.000000564 0.000000394 37 1 -0.000001595 0.000000197 -0.000000793 38 1 -0.000001547 0.000000063 -0.000000719 39 1 -0.000001500 -0.000000078 -0.000000640 40 1 0.000000167 -0.000000605 0.000000318 41 1 0.000000115 -0.000000466 0.000000236 42 1 0.000000612 -0.000000896 0.000000619 43 1 -0.000000142 -0.000001065 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 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 0.000000164 RMS 0.000000033 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 27 69 Trust test= 0.00D+00 RLast= 1.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00052 0.00195 0.00206 0.00364 0.00959 Eigenvalues --- 0.01216 0.01524 0.01548 0.01599 0.01820 Eigenvalues --- 0.01866 0.01942 0.01965 0.02027 0.02114 Eigenvalues --- 0.02130 0.02158 0.02171 0.02185 0.02215 Eigenvalues --- 0.02223 0.02234 0.02245 0.02280 0.02423 Eigenvalues --- 0.02455 0.02535 0.02593 0.02626 0.02722 Eigenvalues --- 0.02897 0.03682 0.04080 0.05295 0.05610 Eigenvalues --- 0.05740 0.05882 0.06535 0.06711 0.07545 Eigenvalues --- 0.07778 0.08564 0.09171 0.10098 0.12637 Eigenvalues --- 0.13081 0.14258 0.15844 0.15899 0.15942 Eigenvalues --- 0.15999 0.16004 0.16017 0.16024 0.16129 Eigenvalues --- 0.16723 0.17717 0.19701 0.20479 0.21211 Eigenvalues --- 0.22021 0.22427 0.22855 0.22905 0.23987 Eigenvalues --- 0.24193 0.24337 0.24416 0.24693 0.24997 Eigenvalues --- 0.25234 0.25870 0.26047 0.27104 0.28129 Eigenvalues --- 0.29299 0.29961 0.30957 0.31998 0.32417 Eigenvalues --- 0.33266 0.34243 0.34451 0.35008 0.35097 Eigenvalues --- 0.35292 0.35352 0.35412 0.35470 0.35479 Eigenvalues --- 0.35529 0.35659 0.35772 0.35818 0.35959 Eigenvalues --- 0.35989 0.36322 0.36857 0.40640 0.42364 Eigenvalues --- 0.42771 0.43731 0.44331 0.46045 0.46519 Eigenvalues --- 0.46963 0.48077 0.48364 0.49490 0.49898 Eigenvalues --- 0.50909 0.51779 0.52299 0.53073 0.53566 Eigenvalues --- 0.54687 0.56393 0.57192 0.59351 0.60904 Eigenvalues --- 0.65060 0.67612 1.36382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.53268240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08066 0.91934 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 -0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 -0.00000 0.00000 -0.00000 2.55814 R8 2.49671 0.00000 -0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 -0.00000 0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 -0.00000 2.54011 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 -0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 -0.00000 0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 -0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 -0.00000 0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 -0.00000 1.79676 A4 1.79611 0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 -0.00000 0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 0.00000 1.92612 A13 2.21193 0.00000 -0.00000 0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 0.00000 1.87404 A20 1.90523 0.00000 -0.00000 0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 -0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 -0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 -0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 -0.00000 0.00000 -0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 -0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 0.00000 2.02652 A46 2.14695 0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 -0.00000 0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 0.00000 1.94048 A49 1.98895 0.00000 -0.00000 0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 0.00000 2.09899 A52 1.93387 0.00000 -0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 -0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 2.10881 0.00000 -0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 -0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 -0.00000 0.00000 -0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 -0.00000 0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 -0.00000 0.00000 -0.87137 D21 -3.02772 0.00000 0.00000 -0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 -0.00000 0.00000 1.18529 D23 2.25165 0.00000 0.00000 -0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 -0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 -0.00000 0.00000 -1.97487 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12562 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 -0.00000 -0.00000 0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 0.00000 -0.07442 D43 0.10018 0.00000 0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 -0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 -0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31372 0.00000 0.00000 -0.00000 0.00000 2.31372 D62 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 -0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 -0.00000 -0.24084 D75 -0.09334 0.00000 0.00000 0.00000 0.00000 -0.09334 D76 3.02133 0.00000 0.00000 0.00000 0.00000 3.02133 D77 1.24514 0.00000 0.00000 0.00000 0.00000 1.24514 D78 -1.92338 0.00000 0.00000 0.00000 0.00000 -1.92338 D79 -2.68966 0.00000 0.00000 0.00000 0.00000 -2.68966 D80 0.42500 0.00000 0.00000 0.00000 0.00000 0.42500 D81 0.00549 -0.00000 -0.00000 0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 0.00000 -0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13934 0.00000 0.00000 -0.00000 0.00000 -3.13934 D86 0.00224 0.00000 0.00000 -0.00000 0.00000 0.00225 D87 0.00170 0.00000 0.00000 -0.00000 0.00000 0.00171 D88 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D89 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 -0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 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=-3.187484D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728852 5.277930 7.316788 2 9 0 -1.125669 7.880298 3.771369 3 9 0 3.832356 9.717974 3.954472 4 8 0 3.138751 5.678178 4.877471 5 1 0 3.377171 5.429822 3.958310 6 7 0 5.322741 7.403093 0.970481 7 7 0 4.498327 5.999976 2.520857 8 7 0 4.998407 7.112433 3.111063 9 7 0 2.015986 7.547907 8.471431 10 7 0 -0.444549 9.372464 15.439505 11 6 0 4.713145 6.224591 1.238927 12 6 0 5.480126 7.934858 2.169659 13 6 0 4.933347 7.261403 4.555588 14 6 0 3.529278 6.988486 5.058573 15 6 0 2.380144 8.044999 4.919168 16 6 0 1.043546 7.521087 4.564355 17 6 0 0.089430 8.349153 4.105265 18 6 0 0.282130 9.779887 4.196178 19 6 0 1.557711 10.217345 4.183365 20 6 0 2.589031 9.396519 4.382470 21 6 0 3.037541 7.616465 6.290599 22 6 0 2.288293 6.928978 7.362205 23 6 0 1.086624 5.483348 8.893708 24 6 0 1.331608 6.744130 9.356562 25 6 0 0.942203 7.293466 10.668429 26 6 0 0.248412 6.521613 11.607181 27 6 0 -0.110391 7.050915 12.833822 28 6 0 0.222771 8.373318 13.143681 29 6 0 0.915657 9.154592 12.215052 30 6 0 1.269344 8.614582 10.990496 31 6 0 -0.146553 8.926233 14.413893 32 1 0 4.420070 5.514101 0.479342 33 1 0 5.925475 8.891640 2.398540 34 1 0 0.837039 6.467184 4.690624 35 1 0 -0.579605 10.399861 4.437285 36 1 0 3.644144 8.421705 6.691002 37 1 0 0.575998 4.668836 9.384846 38 1 0 -0.017437 5.494990 11.384240 39 1 0 -0.647648 6.444914 13.553938 40 1 0 1.173696 10.179452 12.455502 41 1 0 1.805972 9.213381 10.265704 42 1 0 5.276779 8.258776 4.810329 43 1 0 5.594749 6.525116 5.018729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243149 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744250 5.129849 4.312246 0.981520 0.000000 6 N 7.596576 7.046608 4.060065 4.796844 4.075065 7 N 5.585006 6.060423 4.040085 2.739640 1.910062 8 N 5.634138 6.207248 2.976552 2.938640 2.485440 9 N 2.562897 5.663132 5.330225 4.203931 5.167918 10 N 9.352401 11.782864 12.260394 11.749228 12.726658 11 C 6.836854 6.576198 4.511508 4.002035 3.132336 12 C 6.901034 6.797425 3.013339 4.231653 3.727854 13 C 4.671957 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718795 3.692600 2.416279 2.485773 2.959132 16 C 3.616254 2.337382 3.602184 2.807889 3.191628 17 C 4.736454 1.344537 3.988220 4.126593 4.399242 18 C 5.665583 2.402249 3.558983 5.044647 5.344055 19 C 5.851962 3.582187 2.340037 4.856492 5.126545 20 C 5.129611 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743846 5.045221 4.666399 2.908898 3.875517 23 C 1.715031 6.072723 7.061668 4.514349 5.441289 24 C 2.543270 6.206728 6.654326 4.946138 5.920546 25 C 3.989323 7.224258 7.701197 6.400717 7.377530 26 C 4.705945 8.070568 9.034674 7.372547 8.335849 27 C 6.079799 9.156785 10.074786 8.703152 9.672939 28 C 6.767746 9.481645 9.963873 9.170439 10.148175 29 C 6.299427 8.779899 8.778480 8.418296 9.386520 30 C 4.984027 7.641404 7.569157 7.034645 8.002330 31 C 8.197326 10.738527 11.218648 10.596530 11.574142 32 H 7.351809 6.869611 5.485845 4.583910 3.632899 33 H 7.406734 7.254385 2.735855 4.923136 4.572846 34 H 3.017681 2.587304 4.481237 2.440353 2.839838 35 H 6.313057 2.662673 4.490376 6.026129 6.370776 36 H 3.734069 5.618585 3.033865 3.327350 4.060818 37 H 2.444776 6.687322 8.098557 5.282320 6.154102 38 H 4.431795 8.054420 9.373150 7.234164 8.165296 39 H 6.775813 9.898864 11.087520 9.497673 10.454935 40 H 7.123166 9.272937 8.919022 9.030475 9.980810 41 H 4.918316 7.249002 6.647744 6.580807 7.521118 42 H 5.268356 6.497233 2.224435 3.351889 3.512467 43 H 4.667088 6.968246 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630794 6.149635 0.000000 10 N 15.700086 14.237175 13.664698 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201550 14.603332 13 C 3.608974 2.433222 1.453643 4.891513 12.322256 14 C 4.483403 2.890711 2.442641 3.774997 11.368307 15 C 4.966190 3.797461 3.315753 3.605313 10.973538 16 C 5.589397 4.292455 4.233199 4.026363 11.131528 17 C 6.173284 5.240930 5.159066 4.839113 11.392862 18 C 6.439101 5.905146 5.525943 5.125015 11.274150 19 C 5.693689 5.403458 4.756963 5.071827 11.464011 20 C 4.805058 4.318277 3.555083 4.523864 11.465654 21 C 5.794076 4.354065 3.769415 2.409212 9.945399 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247058 7.169027 2.303136 7.766413 24 C 9.310731 7.570253 7.251711 1.377638 6.860398 25 C 10.641960 8.983433 8.579006 2.458567 5.385952 26 C 11.818003 10.044658 9.751694 3.743064 4.826412 27 C 13.053038 11.344690 10.983425 4.878415 3.505829 28 C 13.233965 11.694337 11.182573 5.072164 2.591219 29 C 12.203709 10.805764 10.184394 4.219818 3.506383 30 C 10.876508 9.433837 8.845780 2.835659 4.827576 31 C 14.593096 13.098939 12.550476 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197468 33 H 2.149049 3.226985 2.129020 7.346409 14.521542 34 H 5.902280 4.281495 4.497593 4.105165 11.208103 35 H 7.472418 6.986922 6.609105 5.580776 11.050910 36 H 6.048109 4.897398 4.045267 2.565998 9.703487 37 H 10.040381 8.016916 8.055384 3.346183 7.734632 38 H 11.857686 9.960255 9.809193 4.102894 5.626936 39 H 13.960911 12.182278 11.890212 5.843237 3.488146 40 H 12.523117 11.279112 10.552420 4.848434 3.489157 41 H 10.101781 8.806668 8.111382 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953966 12.122429 43 H 4.151281 2.777998 2.083207 5.076888 12.376312 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722388 4.145096 2.695377 1.567214 0.000000 16 C 5.119114 5.058559 3.898469 2.589745 1.478807 17 C 5.840239 5.742631 4.984929 3.820047 2.449963 18 C 6.404635 5.876230 5.301486 4.368021 2.816774 19 C 5.879504 4.964887 4.502340 3.883117 2.436574 20 C 4.945184 3.923189 3.175611 2.672040 1.469110 21 C 5.501304 4.801015 2.594303 1.467668 1.580075 22 C 6.623489 6.177551 3.870907 2.617309 2.687447 23 C 8.502751 8.397952 6.064490 4.789599 4.902267 24 C 8.809127 8.383293 6.024072 4.833443 4.741535 25 C 10.211660 9.655735 7.300485 6.185180 5.973816 26 C 11.292598 10.882781 8.498286 7.339368 7.182932 27 C 12.585345 12.073094 9.696017 8.585195 8.356597 28 C 12.903629 12.176255 9.858053 8.844191 8.509093 29 C 11.978362 11.100994 8.854004 7.920746 7.523686 30 C 10.614373 9.797953 7.527553 6.552801 6.198333 31 C 14.300184 13.511610 11.214420 10.236631 9.864612 32 H 1.080583 3.137030 4.464561 4.892513 5.502617 33 H 3.150809 1.079886 2.880078 4.054569 4.431674 34 H 5.195889 5.483393 4.174777 2.766820 2.218763 35 H 7.461607 6.923779 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267813 9.315380 7.002116 5.728811 5.881811 38 H 11.217758 11.003848 8.617480 7.404308 7.351741 39 H 13.433025 13.014276 10.620003 9.482268 9.289083 40 H 12.408876 11.374626 9.222724 8.393187 7.925134 41 H 9.943200 8.982204 6.796773 5.918966 5.502749 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659906 2.647775 22 C 3.118967 4.178463 4.709151 4.631645 3.880467 23 C 4.785137 5.668899 6.416716 6.694773 6.158036 24 C 4.863321 5.629851 6.078387 6.235087 5.775627 25 C 6.109158 6.702001 6.964770 7.140307 6.829946 26 C 7.157694 7.722948 8.095705 8.395579 8.120347 27 C 8.362818 8.826837 9.066987 9.361584 9.176823 28 C 8.660532 9.039432 9.057581 9.244986 9.132631 29 C 7.824185 8.191461 8.068128 8.127095 8.012993 30 C 6.522423 6.990641 6.963856 6.999217 6.783731 31 C 10.020189 10.327465 10.262270 10.451564 10.408364 32 H 5.667119 6.319753 7.009589 6.635766 5.801748 33 H 5.513837 6.104639 5.988976 4.901067 3.914427 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396281 4.401357 3.723678 2.718979 37 H 5.620593 6.454104 7.289133 7.668449 7.171266 38 H 7.193162 7.819280 8.373668 8.754104 8.428546 39 H 9.210369 9.666791 9.977686 10.339366 10.163853 40 H 8.327908 8.616965 8.316910 8.281133 8.233469 41 H 5.995877 6.453249 6.283484 6.169638 5.937943 42 H 4.304062 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343035 9.050655 9.479272 10.912341 33 H 5.011423 6.459034 8.787386 8.609848 9.786635 34 H 2.953469 3.075182 4.323904 4.700242 6.035558 35 H 4.926034 5.369080 6.841646 6.419999 7.126903 36 H 1.084759 2.125342 4.475127 3.907337 4.938960 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206993 7.351035 43 H 3.057451 4.072793 6.035225 6.085978 7.359053 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248398 13.644703 12.777362 11.402825 33 H 11.074527 12.194878 12.175695 11.024125 9.776402 34 H 6.941773 8.218883 8.687051 7.990329 6.669827 35 H 8.193523 9.051929 8.975077 8.017491 7.039205 36 H 6.269781 7.328699 7.303780 6.204586 4.915539 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631305 9.739455 9.746840 8.640128 7.374321 43 H 8.484753 9.690241 9.914073 8.977478 7.664007 31 32 33 34 35 31 C 0.000000 32 H 15.055511 0.000000 33 H 13.462520 4.166214 0.000000 34 H 10.077517 5.610826 6.084720 0.000000 35 H 10.094148 8.033226 6.981925 4.187721 0.000000 36 H 8.617829 6.902242 4.883702 3.962513 5.180000 37 H 6.628637 9.736496 9.759992 5.033678 7.658878 38 H 4.579181 11.773216 11.295939 6.817608 8.522556 39 H 2.673493 14.053229 13.177076 8.986831 9.937787 40 H 2.673744 13.256427 11.197337 8.613223 8.210630 41 H 4.593721 10.783834 8.886287 6.289829 6.408524 42 H 11.049275 5.198523 2.576441 4.789095 6.246651 43 H 11.269296 4.796671 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633198 2.243272 0.000000 39 H 8.332291 4.693942 2.450941 0.000000 40 H 6.513237 6.336644 4.950816 4.297747 0.000000 41 H 4.096843 4.789742 4.289799 4.949459 2.475537 42 H 2.495792 7.477381 8.881641 10.716326 8.886674 43 H 3.193494 6.906274 8.548539 10.574675 9.391778 41 42 43 41 H 0.000000 42 H 6.535970 0.000000 43 H 7.008021 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200909 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3193704310 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3247 1778. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2849 1856. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001042 0.000000076 -0.000000518 2 9 0.000000721 0.000001953 -0.000000444 3 9 0.000001420 -0.000000118 0.000000647 4 8 -0.000000471 -0.000000016 -0.000000196 5 1 -0.000000424 0.000000046 -0.000000214 6 7 0.000000861 -0.000000198 0.000000428 7 7 0.000000085 -0.000000121 0.000000090 8 7 0.000000393 -0.000000505 0.000000368 9 7 -0.000000268 -0.000000254 0.000000049 10 7 -0.000000569 -0.000000547 -0.000000158 11 6 0.000000337 -0.000000029 0.000000164 12 6 0.000000854 -0.000000473 0.000000619 13 6 0.000000213 -0.000000716 0.000000346 14 6 0.000000105 -0.000000199 0.000000131 15 6 0.000000556 0.000000198 0.000000163 16 6 0.000000299 0.000000892 -0.000000208 17 6 0.000000627 0.000001484 -0.000000243 18 6 0.000001340 0.000001217 0.000000116 19 6 0.000001434 0.000000777 0.000000388 20 6 0.000001108 0.000000312 0.000000418 21 6 0.000000126 -0.000000257 0.000000096 22 6 -0.000000358 -0.000000134 -0.000000093 23 6 -0.000001190 0.000000114 -0.000000548 24 6 -0.000000729 -0.000000078 -0.000000303 25 6 -0.000000720 -0.000000198 -0.000000255 26 6 -0.000001195 -0.000000044 -0.000000583 27 6 -0.000001227 -0.000000297 -0.000000509 28 6 -0.000000627 -0.000000397 -0.000000256 29 6 -0.000000075 -0.000000399 -0.000000000 30 6 -0.000000194 -0.000000459 0.000000025 31 6 -0.000000742 -0.000000295 0.000000194 32 1 0.000000167 0.000000254 -0.000000030 33 1 0.000001252 -0.000000708 0.000000835 34 1 -0.000000110 0.000000919 -0.000000407 35 1 0.000001580 0.000001567 0.000000067 36 1 0.000000378 -0.000000554 0.000000395 37 1 -0.000001592 0.000000201 -0.000000799 38 1 -0.000001594 0.000000089 -0.000000731 39 1 -0.000001551 -0.000000061 -0.000000636 40 1 0.000000211 -0.000000607 0.000000357 41 1 0.000000149 -0.000000482 0.000000266 42 1 0.000000610 -0.000000893 0.000000621 43 1 -0.000000148 -0.000001060 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001953 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 0.000000264 RMS 0.000000050 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 27 70 DE= 2.91D-11 DEPred=-3.19D-12 R=-9.13D+00 Trust test=-9.13D+00 RLast= 9.41D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00044 0.00188 0.00303 0.00433 0.00949 Eigenvalues --- 0.01221 0.01507 0.01534 0.01573 0.01820 Eigenvalues --- 0.01866 0.01941 0.01966 0.02034 0.02114 Eigenvalues --- 0.02130 0.02170 0.02181 0.02189 0.02216 Eigenvalues --- 0.02226 0.02235 0.02247 0.02287 0.02411 Eigenvalues --- 0.02448 0.02536 0.02595 0.02628 0.02721 Eigenvalues --- 0.02908 0.03659 0.04053 0.05298 0.05631 Eigenvalues --- 0.05734 0.05903 0.06557 0.06714 0.07540 Eigenvalues --- 0.07730 0.08483 0.09199 0.10178 0.12524 Eigenvalues --- 0.12965 0.14329 0.15735 0.15884 0.15941 Eigenvalues --- 0.15993 0.16001 0.16006 0.16018 0.16119 Eigenvalues --- 0.16595 0.17791 0.19515 0.20480 0.21236 Eigenvalues --- 0.21969 0.22254 0.22872 0.22907 0.23977 Eigenvalues --- 0.24129 0.24331 0.24365 0.24585 0.24995 Eigenvalues --- 0.25229 0.25866 0.26035 0.26924 0.27814 Eigenvalues --- 0.29153 0.29976 0.30678 0.31949 0.32453 Eigenvalues --- 0.33269 0.34189 0.34394 0.34991 0.35099 Eigenvalues --- 0.35294 0.35354 0.35415 0.35461 0.35473 Eigenvalues --- 0.35506 0.35632 0.35760 0.35819 0.35949 Eigenvalues --- 0.35988 0.36326 0.36884 0.40602 0.42231 Eigenvalues --- 0.42771 0.43656 0.43981 0.46051 0.46424 Eigenvalues --- 0.46965 0.48047 0.48370 0.49007 0.49867 Eigenvalues --- 0.50910 0.51361 0.52322 0.53039 0.53547 Eigenvalues --- 0.54507 0.56383 0.57114 0.59242 0.60820 Eigenvalues --- 0.65072 0.67752 1.33841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-6.20004126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51454 0.48546 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 0.00000 -0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 -0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 -0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 0.00000 0.00000 -0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 -0.00000 0.00000 -0.00000 2.13013 A41 2.05395 0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 0.00000 -0.00000 -0.00000 -0.00000 2.11432 A43 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 -0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 -0.00000 0.00000 -0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 -0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00000 -3.02772 D22 1.18529 -0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97487 -0.00000 -0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D30 1.14929 -0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 -0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 -0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84762 0.00000 -0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09334 -0.00000 -0.00000 -0.00001 -0.00001 -0.09334 D76 3.02133 -0.00000 -0.00000 -0.00001 -0.00001 3.02132 D77 1.24514 -0.00000 -0.00000 -0.00001 -0.00001 1.24513 D78 -1.92338 -0.00000 -0.00000 -0.00001 -0.00001 -1.92339 D79 -2.68966 -0.00000 -0.00000 -0.00001 -0.00001 -2.68967 D80 0.42500 -0.00000 -0.00000 -0.00001 -0.00001 0.42500 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 0.00000 0.00000 -0.00079 D85 -3.13934 -0.00000 -0.00000 -0.00000 -0.00000 -3.13934 D86 0.00225 -0.00000 -0.00000 -0.00000 -0.00000 0.00224 D87 0.00171 -0.00000 -0.00000 -0.00000 -0.00000 0.00170 D88 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14150 0.00000 0.00000 -0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000043 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.554428D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728838 5.277935 7.316784 2 9 0 -1.125669 7.880288 3.771351 3 9 0 3.832351 9.717977 3.954472 4 8 0 3.138752 5.678179 4.877473 5 1 0 3.377176 5.429822 3.958313 6 7 0 5.322747 7.403092 0.970487 7 7 0 4.498336 5.999975 2.520863 8 7 0 4.998410 7.112435 3.111068 9 7 0 2.015982 7.547909 8.471430 10 7 0 -0.444528 9.372457 15.439516 11 6 0 4.713155 6.224589 1.238933 12 6 0 5.480127 7.934861 2.169663 13 6 0 4.933346 7.261408 4.555593 14 6 0 3.529275 6.988489 5.058574 15 6 0 2.380140 8.044999 4.919164 16 6 0 1.043544 7.521084 4.564346 17 6 0 0.089429 8.349147 4.105251 18 6 0 0.282124 9.779881 4.196164 19 6 0 1.557704 10.217343 4.183355 20 6 0 2.589026 9.396519 4.382465 21 6 0 3.037534 7.616468 6.290598 22 6 0 2.288285 6.928982 7.362204 23 6 0 1.086612 5.483353 8.893704 24 6 0 1.331602 6.744133 9.356561 25 6 0 0.942202 7.293468 10.668430 26 6 0 0.248405 6.521616 11.607179 27 6 0 -0.110392 7.050916 12.833823 28 6 0 0.222781 8.373315 13.143687 29 6 0 0.915671 9.154587 12.215060 30 6 0 1.269353 8.614579 10.990502 31 6 0 -0.146537 8.926228 14.413902 32 1 0 4.420084 5.514096 0.479349 33 1 0 5.925472 8.891645 2.398543 34 1 0 0.837039 6.467180 4.690616 35 1 0 -0.579613 10.399853 4.437266 36 1 0 3.644134 8.421710 6.691001 37 1 0 0.575984 4.668842 9.384841 38 1 0 -0.017453 5.494996 11.384235 39 1 0 -0.647653 6.444916 13.553938 40 1 0 1.173718 10.179444 12.455514 41 1 0 1.805985 9.213377 10.265712 42 1 0 5.276775 8.258782 4.810332 43 1 0 5.594748 6.525123 5.018736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243142 0.000000 3 F 5.953476 5.290803 0.000000 4 O 2.845749 4.925248 4.201544 0.000000 5 H 3.744250 5.129848 4.312247 0.981520 0.000000 6 N 7.596575 7.046603 4.060067 4.796843 4.075064 7 N 5.585008 6.060423 4.040088 2.739640 1.910062 8 N 5.634139 6.207246 2.976554 2.938639 2.485439 9 N 2.562897 5.663143 5.330226 4.203931 5.167917 10 N 9.352401 11.782894 12.260396 11.749227 12.726658 11 C 6.836854 6.576195 4.511511 4.002035 3.132335 12 C 6.901034 6.797420 3.013339 4.231653 3.727854 13 C 4.671959 6.140822 2.758309 2.414702 2.476512 14 C 3.356647 4.911288 2.959899 1.379209 1.913936 15 C 3.718792 3.692600 2.416279 2.485772 2.959132 16 C 3.616249 2.337382 3.602184 2.807889 3.191628 17 C 4.736448 1.344537 3.988220 4.126592 4.399242 18 C 5.665577 2.402249 3.558983 5.044647 5.344055 19 C 5.851957 3.582186 2.340037 4.856492 5.126546 20 C 5.129608 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873239 3.241228 2.400860 3.215016 22 C 1.743846 5.045224 4.666398 2.908898 3.875517 23 C 1.715031 6.072725 7.061667 4.514349 5.441290 24 C 2.543270 6.206738 6.654326 4.946138 5.920546 25 C 3.989323 7.224275 7.701198 6.400717 7.377530 26 C 4.705945 8.070581 9.034674 7.372547 8.335849 27 C 6.079799 9.156803 10.074786 8.703152 9.672939 28 C 6.767746 9.481670 9.963874 9.170438 10.148175 29 C 6.299427 8.779928 8.778482 8.418295 9.386520 30 C 4.984027 7.641429 7.569158 7.034644 8.002329 31 C 8.197327 10.738556 11.218649 10.596529 11.574141 32 H 7.351809 6.869608 5.485848 4.583910 3.632899 33 H 7.406735 7.254380 2.735853 4.923135 4.572845 34 H 3.017676 2.587304 4.481237 2.440352 2.839837 35 H 6.313051 2.662673 4.490376 6.026129 6.370776 36 H 3.734070 5.618586 3.033863 3.327350 4.060818 37 H 2.444776 6.687322 8.098555 5.282320 6.154102 38 H 4.431795 8.054425 9.373149 7.234164 8.165296 39 H 6.775813 9.898878 11.087520 9.497673 10.454935 40 H 7.123166 9.272971 8.919025 9.030474 9.980810 41 H 4.918315 7.249030 6.647746 6.580806 7.521117 42 H 5.268358 6.497232 2.224434 3.351889 3.512467 43 H 4.667093 6.968245 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149634 0.000000 10 N 15.700085 14.237174 13.664695 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201549 14.603329 13 C 3.608974 2.433222 1.453643 4.891511 12.322250 14 C 4.483402 2.890712 2.442641 3.774996 11.368306 15 C 4.966189 3.797463 3.315754 3.605316 10.973546 16 C 5.589394 4.292456 4.233199 4.026371 11.131543 17 C 6.173280 5.240931 5.159065 4.839123 11.392885 18 C 6.439099 5.905147 5.525943 5.125023 11.274174 19 C 5.693688 5.403460 4.756964 5.071832 11.464027 20 C 4.805058 4.318279 3.555084 4.523867 11.465662 21 C 5.794075 4.354066 3.769415 2.409212 9.945399 22 C 7.091318 5.402403 5.044857 1.299078 8.870277 23 C 9.187362 7.247059 7.169027 2.303136 7.766413 24 C 9.310731 7.570253 7.251710 1.377638 6.860399 25 C 10.641960 8.983432 8.579004 2.458567 5.385952 26 C 11.818003 10.044658 9.751693 3.743064 4.826412 27 C 13.053037 11.344690 10.983424 4.878415 3.505829 28 C 13.233964 11.694336 11.182571 5.072164 2.591219 29 C 12.203708 10.805763 10.184390 4.219818 3.506384 30 C 10.876507 9.433836 8.845777 2.835658 4.827577 31 C 14.593095 13.098938 12.550473 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197469 33 H 2.149049 3.226985 2.129020 7.346407 14.521538 34 H 5.902277 4.281495 4.497592 4.105173 11.208118 35 H 7.472416 6.986923 6.609104 5.580786 11.050940 36 H 6.048108 4.897399 4.045267 2.565996 9.703483 37 H 10.040381 8.016916 8.055385 3.346183 7.734632 38 H 11.857686 9.960256 9.809193 4.102894 5.626936 39 H 13.960910 12.182278 11.890211 5.843237 3.488146 40 H 12.523116 11.279110 10.552416 4.848433 3.489157 41 H 10.101780 8.806667 8.111378 2.457097 5.644322 42 H 3.934302 3.309055 2.068598 4.953963 12.122423 43 H 4.151282 2.777997 2.083207 5.076884 12.376301 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722389 4.145094 2.695377 1.567214 0.000000 16 C 5.119113 5.058556 3.898469 2.589745 1.478807 17 C 5.840238 5.742627 4.984929 3.820047 2.449963 18 C 6.404635 5.876227 5.301486 4.368021 2.816774 19 C 5.879505 4.964885 4.502340 3.883117 2.436574 20 C 4.945186 3.923188 3.175611 2.672040 1.469111 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687447 23 C 8.502751 8.397952 6.064491 4.789600 4.902266 24 C 8.809127 8.383292 6.024070 4.833443 4.741537 25 C 10.211661 9.655734 7.300482 6.185180 5.973820 26 C 11.292598 10.882780 8.498284 7.339368 7.182934 27 C 12.585345 12.073093 9.696014 8.585195 8.356601 28 C 12.903630 12.176253 9.858049 8.844190 8.509099 29 C 11.978362 11.100991 8.853998 7.920745 7.523693 30 C 10.614373 9.797950 7.527547 6.552800 6.198339 31 C 14.300185 13.511608 11.214415 10.236630 9.864619 32 H 1.080583 3.137030 4.464561 4.892513 5.502618 33 H 3.150809 1.079886 2.880078 4.054568 4.431672 34 H 5.195887 5.483389 4.174776 2.766820 2.218763 35 H 7.461606 6.923776 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267813 9.315379 7.002117 5.728812 5.881810 38 H 11.217758 11.003847 8.617480 7.404308 7.351741 39 H 13.433025 13.014274 10.620001 9.482268 9.289086 40 H 12.408876 11.374623 9.222716 8.393186 7.925143 41 H 9.943200 8.982201 6.796766 5.918964 5.502757 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639136 3.742176 4.081580 3.659906 2.647775 22 C 3.118969 4.178466 4.709152 4.631646 3.880467 23 C 4.785138 5.668900 6.416716 6.694772 6.158035 24 C 4.863327 5.629859 6.078393 6.235091 5.775629 25 C 6.109167 6.702014 6.964782 7.140314 6.829950 26 C 7.157701 7.722957 8.095714 8.395584 8.120349 27 C 8.362827 8.826850 9.066999 9.361591 9.176827 28 C 8.660545 9.039451 9.057600 9.244999 9.132638 29 C 7.824200 8.191484 8.068152 8.127111 8.013001 30 C 6.522438 6.990661 6.963876 6.999231 6.783739 31 C 10.020203 10.327487 10.262293 10.451579 10.408372 32 H 5.667118 6.319752 7.009590 6.635768 5.801750 33 H 5.513833 6.104634 5.988971 4.901064 3.914424 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307280 2.182487 1.088617 2.160071 3.324148 36 H 3.478054 4.396282 4.401358 3.723678 2.718979 37 H 5.620593 6.454103 7.289132 7.668448 7.171264 38 H 7.193165 7.819283 8.373670 8.754104 8.428546 39 H 9.210377 9.666802 9.977696 10.339372 10.163856 40 H 8.327926 8.616993 8.316938 8.281153 8.233480 41 H 5.995894 6.453273 6.283510 6.169656 5.937953 42 H 4.304062 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228454 32 H 6.332616 7.343035 9.050655 9.479272 10.912342 33 H 5.011422 6.459032 8.787385 8.609846 9.786633 34 H 2.953470 3.075184 4.323905 4.700249 6.035568 35 H 4.926035 5.369082 6.841646 6.420007 7.126917 36 H 1.084759 2.125342 4.475127 3.907336 4.938958 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475678 6.206992 7.351032 43 H 3.057451 4.072792 6.035226 6.085976 7.359047 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248399 13.644704 12.777363 11.402826 33 H 11.074525 12.194876 12.175692 11.024121 9.776398 34 H 6.941780 8.218893 8.687064 7.990345 6.669841 35 H 8.193533 9.051945 8.975102 8.017521 7.039231 36 H 6.269780 7.328697 7.303776 6.204582 4.915535 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382027 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145743 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631303 9.739452 9.746834 8.640121 7.374315 43 H 8.484750 9.690235 9.914064 8.977467 7.663997 31 32 33 34 35 31 C 0.000000 32 H 15.055512 0.000000 33 H 13.462516 4.166214 0.000000 34 H 10.077531 5.610824 6.084717 0.000000 35 H 10.094176 8.033226 6.981921 4.187721 0.000000 36 H 8.617826 6.902242 4.883701 3.962514 5.180001 37 H 6.628637 9.736496 9.759992 5.033679 7.658876 38 H 4.579181 11.773217 11.295938 6.817612 8.522559 39 H 2.673493 14.053230 13.177074 8.986840 9.937799 40 H 2.673744 13.256429 11.197333 8.613240 8.210667 41 H 4.593722 10.783835 8.886283 6.289845 6.408555 42 H 11.049270 5.198523 2.576441 4.789095 6.246651 43 H 11.269286 4.796671 3.546155 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633197 2.243272 0.000000 39 H 8.332289 4.693942 2.450941 0.000000 40 H 6.513232 6.336644 4.950816 4.297747 0.000000 41 H 4.096838 4.789742 4.289798 4.949459 2.475537 42 H 2.495793 7.477382 8.881641 10.716324 8.886666 43 H 3.193494 6.906276 8.548539 10.574671 9.391764 41 42 43 41 H 0.000000 42 H 6.535962 0.000000 43 H 7.008009 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200905 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3191207746 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000005 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2330 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2268 1511. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001003 0.000000135 -0.000000481 2 9 0.000000525 0.000001924 -0.000000489 3 9 0.000001252 -0.000000163 0.000000683 4 8 -0.000000484 -0.000000091 -0.000000208 5 1 -0.000000424 0.000000053 -0.000000200 6 7 0.000000859 -0.000000188 0.000000499 7 7 0.000000015 -0.000000184 0.000000073 8 7 0.000000402 -0.000000437 0.000000333 9 7 -0.000000248 -0.000000218 -0.000000104 10 7 -0.000000639 -0.000000485 -0.000000057 11 6 0.000000333 0.000000013 0.000000150 12 6 0.000000920 -0.000000504 0.000000575 13 6 0.000000297 -0.000000705 0.000000382 14 6 0.000000025 -0.000000199 0.000000074 15 6 0.000000389 0.000000346 0.000000040 16 6 0.000000402 0.000000901 -0.000000168 17 6 0.000000865 0.000001224 -0.000000119 18 6 0.000001297 0.000001296 0.000000081 19 6 0.000001721 0.000000774 0.000000396 20 6 0.000001168 0.000000283 0.000000370 21 6 0.000000059 -0.000000226 0.000000237 22 6 -0.000000316 -0.000000146 -0.000000100 23 6 -0.000001173 0.000000043 -0.000000568 24 6 -0.000000740 -0.000000131 -0.000000295 25 6 -0.000000720 -0.000000186 -0.000000218 26 6 -0.000001189 -0.000000089 -0.000000441 27 6 -0.000001122 -0.000000076 -0.000000446 28 6 -0.000000681 -0.000000340 -0.000000133 29 6 -0.000000251 -0.000000512 0.000000151 30 6 -0.000000235 -0.000000341 0.000000083 31 6 -0.000000570 -0.000000511 -0.000000283 32 1 0.000000156 0.000000265 -0.000000030 33 1 0.000001242 -0.000000732 0.000000831 34 1 -0.000000109 0.000001016 -0.000000428 35 1 0.000001492 0.000001639 0.000000116 36 1 0.000000378 -0.000000571 0.000000381 37 1 -0.000001603 0.000000192 -0.000000790 38 1 -0.000001566 0.000000064 -0.000000735 39 1 -0.000001512 -0.000000071 -0.000000671 40 1 0.000000180 -0.000000631 0.000000305 41 1 0.000000137 -0.000000469 0.000000235 42 1 0.000000605 -0.000000894 0.000000619 43 1 -0.000000135 -0.000001071 0.000000349 ------------------------------------------------------------------- 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 0.000000156 RMS 0.000000033 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 27 71 DE= 2.73D-12 DEPred=-8.55D-12 R=-3.19D-01 Trust test=-3.19D-01 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 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 --- 0.00066 0.00167 0.00223 0.00369 0.00943 Eigenvalues --- 0.01225 0.01525 0.01536 0.01580 0.01820 Eigenvalues --- 0.01866 0.01943 0.01966 0.02025 0.02114 Eigenvalues --- 0.02129 0.02156 0.02171 0.02185 0.02215 Eigenvalues --- 0.02224 0.02234 0.02245 0.02283 0.02424 Eigenvalues --- 0.02448 0.02535 0.02591 0.02627 0.02722 Eigenvalues --- 0.02868 0.03676 0.04082 0.05307 0.05604 Eigenvalues --- 0.05739 0.05886 0.06535 0.06714 0.07549 Eigenvalues --- 0.07752 0.08572 0.09188 0.10094 0.12576 Eigenvalues --- 0.13094 0.14347 0.15805 0.15894 0.15940 Eigenvalues --- 0.15998 0.16005 0.16013 0.16018 0.16128 Eigenvalues --- 0.16664 0.17689 0.19678 0.20484 0.21194 Eigenvalues --- 0.22009 0.22401 0.22850 0.22906 0.23984 Eigenvalues --- 0.24180 0.24338 0.24383 0.24651 0.24996 Eigenvalues --- 0.25249 0.25866 0.26065 0.27075 0.28037 Eigenvalues --- 0.29260 0.29952 0.30959 0.31836 0.32380 Eigenvalues --- 0.33269 0.34214 0.34419 0.35022 0.35093 Eigenvalues --- 0.35299 0.35355 0.35413 0.35462 0.35474 Eigenvalues --- 0.35506 0.35637 0.35763 0.35823 0.35966 Eigenvalues --- 0.35990 0.36316 0.36830 0.40662 0.42381 Eigenvalues --- 0.42771 0.43705 0.44010 0.46047 0.46471 Eigenvalues --- 0.46959 0.47994 0.48321 0.49322 0.49924 Eigenvalues --- 0.50923 0.51706 0.52284 0.52900 0.53476 Eigenvalues --- 0.54640 0.56390 0.57109 0.59243 0.60858 Eigenvalues --- 0.65047 0.67650 1.35916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.64881233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72932 0.27068 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 -0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11432 A43 2.10718 0.00000 -0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 -0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 -0.00000 0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02772 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 -0.00000 0.00000 -0.92431 D37 2.85795 0.00000 0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 -0.00000 -0.00000 -0.00000 -2.84762 D68 0.47167 0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09334 0.00000 0.00000 0.00001 0.00001 -0.09334 D76 3.02132 0.00000 0.00000 0.00001 0.00001 3.02133 D77 1.24513 0.00000 0.00000 0.00001 0.00001 1.24514 D78 -1.92339 0.00000 0.00000 0.00001 0.00001 -1.92338 D79 -2.68967 0.00000 0.00000 0.00001 0.00001 -2.68966 D80 0.42500 0.00000 0.00000 0.00001 0.00001 0.42500 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13934 0.00000 0.00000 -0.00000 -0.00000 -3.13934 D86 0.00224 0.00000 0.00000 -0.00000 -0.00000 0.00224 D87 0.00170 0.00000 0.00000 -0.00000 -0.00000 0.00170 D88 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D91 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00021 D92 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00039 0.00000 -0.00000 0.00000 0.00000 -0.00039 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000039 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.672758D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728854 5.277930 7.316789 2 9 0 -1.125670 7.880294 3.771369 3 9 0 3.832354 9.717975 3.954471 4 8 0 3.138752 5.678178 4.877471 5 1 0 3.377173 5.429822 3.958310 6 7 0 5.322740 7.403093 0.970481 7 7 0 4.498329 5.999976 2.520858 8 7 0 4.998407 7.112434 3.111063 9 7 0 2.015987 7.547908 8.471431 10 7 0 -0.444549 9.372463 15.439505 11 6 0 4.713146 6.224591 1.238927 12 6 0 5.480125 7.934859 2.169658 13 6 0 4.933347 7.261405 4.555588 14 6 0 3.529278 6.988487 5.058573 15 6 0 2.380144 8.044999 4.919168 16 6 0 1.043546 7.521086 4.564355 17 6 0 0.089430 8.349150 4.105265 18 6 0 0.282128 9.779884 4.196177 19 6 0 1.557709 10.217344 4.183364 20 6 0 2.589030 9.396519 4.382469 21 6 0 3.037542 7.616465 6.290599 22 6 0 2.288294 6.928979 7.362206 23 6 0 1.086625 5.483348 8.893708 24 6 0 1.331609 6.744131 9.356562 25 6 0 0.942203 7.293467 10.668429 26 6 0 0.248406 6.521615 11.607178 27 6 0 -0.110397 7.050917 12.833819 28 6 0 0.222771 8.373317 13.143681 29 6 0 0.915662 9.154590 12.215055 30 6 0 1.269349 8.614580 10.990498 31 6 0 -0.146553 8.926233 14.413893 32 1 0 4.420071 5.514100 0.479343 33 1 0 5.925472 8.891642 2.398538 34 1 0 0.837040 6.467182 4.690625 35 1 0 -0.579607 10.399858 4.437284 36 1 0 3.644144 8.421706 6.691002 37 1 0 0.575999 4.668836 9.384846 38 1 0 -0.017448 5.494994 11.384235 39 1 0 -0.647657 6.444917 13.553934 40 1 0 1.173705 10.179448 12.455507 41 1 0 1.805982 9.213378 10.265709 42 1 0 5.276779 8.258778 4.810328 43 1 0 5.594750 6.525119 5.018729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243148 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744250 5.129850 4.312246 0.981520 0.000000 6 N 7.596575 7.046608 4.060065 4.796843 4.075065 7 N 5.585006 6.060424 4.040085 2.739640 1.910061 8 N 5.634138 6.207248 2.976552 2.938639 2.485439 9 N 2.562897 5.663132 5.330226 4.203931 5.167918 10 N 9.352401 11.782864 12.260395 11.749228 12.726658 11 C 6.836853 6.576198 4.511508 4.002035 3.132335 12 C 6.901033 6.797424 3.013338 4.231653 3.727854 13 C 4.671957 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959899 1.379209 1.913936 15 C 3.718795 3.692600 2.416279 2.485773 2.959132 16 C 3.616253 2.337382 3.602184 2.807889 3.191628 17 C 4.736453 1.344537 3.988220 4.126593 4.399242 18 C 5.665582 2.402249 3.558983 5.044647 5.344056 19 C 5.851962 3.582187 2.340037 4.856492 5.126546 20 C 5.129611 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241229 2.400861 3.215016 22 C 1.743846 5.045221 4.666399 2.908898 3.875517 23 C 1.715031 6.072722 7.061668 4.514349 5.441289 24 C 2.543270 6.206727 6.654326 4.946137 5.920546 25 C 3.989323 7.224257 7.701197 6.400717 7.377530 26 C 4.705945 8.070563 9.034673 7.372547 8.335849 27 C 6.079799 9.156781 10.074785 8.703152 9.672939 28 C 6.767746 9.481645 9.963873 9.170439 10.148175 29 C 6.299427 8.779902 8.778481 8.418296 9.386520 30 C 4.984027 7.641408 7.569158 7.034645 8.002329 31 C 8.197326 10.738528 11.218648 10.596530 11.574142 32 H 7.351809 6.869611 5.485845 4.583910 3.632899 33 H 7.406734 7.254384 2.735854 4.923136 4.572846 34 H 3.017679 2.587304 4.481237 2.440353 2.839838 35 H 6.313057 2.662673 4.490376 6.026129 6.370776 36 H 3.734069 5.618585 3.033865 3.327350 4.060819 37 H 2.444776 6.687320 8.098556 5.282320 6.154101 38 H 4.431794 8.054410 9.373149 7.234164 8.165295 39 H 6.775813 9.898857 11.087520 9.497673 10.454935 40 H 7.123166 9.272944 8.919024 9.030475 9.980810 41 H 4.918316 7.249009 6.647746 6.580807 7.521118 42 H 5.268356 6.497233 2.224435 3.351889 3.512467 43 H 4.667088 6.968246 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149635 0.000000 10 N 15.700086 14.237175 13.664699 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197962 1.339657 7.201550 14.603332 13 C 3.608974 2.433222 1.453643 4.891513 12.322256 14 C 4.483403 2.890711 2.442641 3.774997 11.368307 15 C 4.966190 3.797462 3.315753 3.605313 10.973539 16 C 5.589396 4.292456 4.233199 4.026363 11.131528 17 C 6.173283 5.240931 5.159066 4.839113 11.392862 18 C 6.439101 5.905146 5.525943 5.125015 11.274151 19 C 5.693688 5.403459 4.756963 5.071827 11.464013 20 C 4.805057 4.318277 3.555083 4.523864 11.465655 21 C 5.794076 4.354065 3.769415 2.409212 9.945399 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247058 7.169027 2.303136 7.766413 24 C 9.310731 7.570253 7.251711 1.377638 6.860399 25 C 10.641960 8.983433 8.579006 2.458567 5.385952 26 C 11.818003 10.044659 9.751694 3.743064 4.826412 27 C 13.053038 11.344690 10.983426 4.878415 3.505829 28 C 13.233964 11.694337 11.182573 5.072164 2.591219 29 C 12.203709 10.805764 10.184393 4.219818 3.506383 30 C 10.876508 9.433837 8.845780 2.835659 4.827577 31 C 14.593096 13.098939 12.550476 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197468 33 H 2.149049 3.226985 2.129020 7.346409 14.521542 34 H 5.902279 4.281496 4.497593 4.105165 11.208102 35 H 7.472418 6.986923 6.609105 5.580777 11.050912 36 H 6.048109 4.897398 4.045267 2.565998 9.703487 37 H 10.040381 8.016915 8.055384 3.346183 7.734631 38 H 11.857686 9.960255 9.809193 4.102894 5.626936 39 H 13.960911 12.182278 11.890213 5.843238 3.488146 40 H 12.523117 11.279112 10.552419 4.848434 3.489157 41 H 10.101781 8.806668 8.111381 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953966 12.122430 43 H 4.151281 2.777998 2.083207 5.076889 12.376312 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722388 4.145095 2.695377 1.567214 0.000000 16 C 5.119114 5.058558 3.898469 2.589745 1.478807 17 C 5.840239 5.742630 4.984929 3.820047 2.449963 18 C 6.404635 5.876229 5.301486 4.368021 2.816774 19 C 5.879504 4.964886 4.502340 3.883117 2.436574 20 C 4.945184 3.923188 3.175611 2.672040 1.469110 21 C 5.501304 4.801015 2.594303 1.467668 1.580075 22 C 6.623489 6.177551 3.870907 2.617309 2.687447 23 C 8.502750 8.397952 6.064490 4.789599 4.902266 24 C 8.809126 8.383293 6.024072 4.833443 4.741534 25 C 10.211660 9.655735 7.300485 6.185180 5.973816 26 C 11.292597 10.882781 8.498287 7.339368 7.182930 27 C 12.585344 12.073095 9.696018 8.585196 8.356596 28 C 12.903629 12.176255 9.858054 8.844191 8.509093 29 C 11.978362 11.100993 8.854003 7.920746 7.523687 30 C 10.614373 9.797953 7.527552 6.552801 6.198334 31 C 14.300184 13.511611 11.214420 10.236631 9.864613 32 H 1.080583 3.137030 4.464561 4.892513 5.502617 33 H 3.150809 1.079886 2.880078 4.054569 4.431673 34 H 5.195889 5.483392 4.174777 2.766820 2.218763 35 H 7.461607 6.923778 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267812 9.315379 7.002116 5.728811 5.881810 38 H 11.217758 11.003848 8.617482 7.404308 7.351738 39 H 13.433024 13.014276 10.620004 9.482268 9.289081 40 H 12.408876 11.374626 9.222723 8.393187 7.925136 41 H 9.943201 8.982203 6.796771 5.918966 5.502752 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659907 2.647775 22 C 3.118967 4.178463 4.709151 4.631645 3.880467 23 C 4.785136 5.668898 6.416715 6.694773 6.158036 24 C 4.863320 5.629850 6.078386 6.235087 5.775627 25 C 6.109157 6.702001 6.964770 7.140307 6.829946 26 C 7.157691 7.722944 8.095702 8.395577 8.120346 27 C 8.362815 8.826834 9.066984 9.361582 9.176822 28 C 8.660532 9.039432 9.057581 9.244987 9.132632 29 C 7.824187 8.191464 8.068132 8.127099 8.012995 30 C 6.522426 6.990644 6.963860 6.999221 6.783733 31 C 10.020189 10.327465 10.262271 10.451565 10.408365 32 H 5.667119 6.319753 7.009590 6.635766 5.801748 33 H 5.513836 6.104638 5.988974 4.901065 3.914425 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396281 4.401357 3.723678 2.718979 37 H 5.620592 6.454102 7.289133 7.668449 7.171265 38 H 7.193157 7.819273 8.373661 8.754099 8.428543 39 H 9.210366 9.666786 9.977681 10.339363 10.163851 40 H 8.327912 8.616971 8.316916 8.281139 8.233473 41 H 5.995882 6.453256 6.283492 6.169644 5.937947 42 H 4.304062 5.235826 5.257136 4.249770 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343035 9.050655 9.479272 10.912341 33 H 5.011422 6.459033 8.787385 8.609848 9.786635 34 H 2.953469 3.075181 4.323902 4.700241 6.035557 35 H 4.926035 5.369080 6.841645 6.419998 7.126903 36 H 1.084759 2.125342 4.475127 3.907337 4.938961 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206993 7.351035 43 H 3.057451 4.072793 6.035225 6.085979 7.359053 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248397 13.644703 12.777362 11.402825 33 H 11.074527 12.194879 12.175695 11.024125 9.776401 34 H 6.941769 8.218880 8.687050 7.990331 6.669829 35 H 8.193519 9.051926 8.975078 8.017496 7.039210 36 H 6.269782 7.328700 7.303780 6.204586 4.915539 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631306 9.739456 9.746840 8.640127 7.374320 43 H 8.484755 9.690243 9.914073 8.977477 7.664005 31 32 33 34 35 31 C 0.000000 32 H 15.055511 0.000000 33 H 13.462520 4.166214 0.000000 34 H 10.077516 5.610827 6.084719 0.000000 35 H 10.094149 8.033226 6.981924 4.187721 0.000000 36 H 8.617829 6.902242 4.883702 3.962512 5.180000 37 H 6.628637 9.736495 9.759992 5.033677 7.658877 38 H 4.579181 11.773215 11.295940 6.817603 8.522549 39 H 2.673493 14.053228 13.177076 8.986827 9.937781 40 H 2.673744 13.256428 11.197337 8.613226 8.210639 41 H 4.593721 10.783834 8.886287 6.289833 6.408534 42 H 11.049276 5.198523 2.576441 4.789095 6.246651 43 H 11.269296 4.796671 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633199 2.243272 0.000000 39 H 8.332292 4.693942 2.450941 0.000000 40 H 6.513236 6.336644 4.950816 4.297747 0.000000 41 H 4.096842 4.789742 4.289799 4.949459 2.475537 42 H 2.495792 7.477381 8.881643 10.716328 8.886673 43 H 3.193494 6.906274 8.548543 10.574678 9.391775 41 42 43 41 H 0.000000 42 H 6.535968 0.000000 43 H 7.008017 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200909 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3193974443 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000009 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2313 1556. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1162 218. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001060 0.000000140 -0.000000501 2 9 0.000000574 0.000001935 -0.000000509 3 9 0.000001197 -0.000000188 0.000000727 4 8 -0.000000463 -0.000000076 -0.000000193 5 1 -0.000000424 0.000000055 -0.000000198 6 7 0.000000881 -0.000000220 0.000000516 7 7 0.000000050 -0.000000169 0.000000086 8 7 0.000000403 -0.000000460 0.000000357 9 7 -0.000000176 -0.000000234 -0.000000032 10 7 -0.000000581 -0.000000493 -0.000000015 11 6 0.000000374 0.000000009 0.000000132 12 6 0.000000839 -0.000000464 0.000000549 13 6 0.000000266 -0.000000703 0.000000343 14 6 0.000000062 -0.000000204 0.000000089 15 6 0.000000390 0.000000412 0.000000092 16 6 0.000000402 0.000000895 -0.000000147 17 6 0.000000777 0.000001215 -0.000000165 18 6 0.000001322 0.000001358 0.000000053 19 6 0.000001702 0.000000671 0.000000406 20 6 0.000001243 0.000000335 0.000000378 21 6 0.000000079 -0.000000214 0.000000186 22 6 -0.000000364 -0.000000145 -0.000000112 23 6 -0.000001225 0.000000071 -0.000000575 24 6 -0.000000738 -0.000000143 -0.000000299 25 6 -0.000000732 -0.000000185 -0.000000247 26 6 -0.000001215 -0.000000090 -0.000000471 27 6 -0.000001140 -0.000000133 -0.000000454 28 6 -0.000000644 -0.000000343 -0.000000142 29 6 -0.000000204 -0.000000497 0.000000124 30 6 -0.000000227 -0.000000345 0.000000059 31 6 -0.000000643 -0.000000475 -0.000000226 32 1 0.000000176 0.000000244 -0.000000022 33 1 0.000001242 -0.000000717 0.000000838 34 1 -0.000000118 0.000000973 -0.000000430 35 1 0.000001486 0.000001624 0.000000089 36 1 0.000000375 -0.000000579 0.000000383 37 1 -0.000001598 0.000000204 -0.000000793 38 1 -0.000001576 0.000000076 -0.000000742 39 1 -0.000001513 -0.000000071 -0.000000660 40 1 0.000000206 -0.000000630 0.000000323 41 1 0.000000138 -0.000000476 0.000000234 42 1 0.000000605 -0.000000891 0.000000618 43 1 -0.000000150 -0.000001071 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 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 0.000000219 RMS 0.000000051 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 27 72 DE= -2.27D-11 DEPred=-2.67D-12 R= 8.51D+00 Trust test= 8.51D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -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 --- 0.00056 0.00201 0.00318 0.00410 0.00949 Eigenvalues --- 0.01212 0.01494 0.01539 0.01561 0.01823 Eigenvalues --- 0.01866 0.01948 0.01969 0.02037 0.02114 Eigenvalues --- 0.02134 0.02160 0.02172 0.02185 0.02215 Eigenvalues --- 0.02230 0.02235 0.02249 0.02282 0.02410 Eigenvalues --- 0.02444 0.02535 0.02596 0.02633 0.02785 Eigenvalues --- 0.02912 0.03671 0.04071 0.05284 0.05621 Eigenvalues --- 0.05735 0.05893 0.06546 0.06726 0.07542 Eigenvalues --- 0.07713 0.08509 0.09162 0.10073 0.12526 Eigenvalues --- 0.12902 0.14270 0.15759 0.15887 0.15942 Eigenvalues --- 0.15980 0.16001 0.16005 0.16018 0.16118 Eigenvalues --- 0.16614 0.17777 0.19462 0.20484 0.21226 Eigenvalues --- 0.21975 0.22257 0.22861 0.22918 0.23988 Eigenvalues --- 0.24152 0.24311 0.24348 0.24631 0.24994 Eigenvalues --- 0.25242 0.25842 0.26040 0.26895 0.27838 Eigenvalues --- 0.29124 0.29932 0.30657 0.31897 0.32421 Eigenvalues --- 0.33253 0.34160 0.34384 0.35010 0.35088 Eigenvalues --- 0.35295 0.35357 0.35418 0.35454 0.35472 Eigenvalues --- 0.35501 0.35624 0.35756 0.35824 0.35952 Eigenvalues --- 0.35988 0.36307 0.36876 0.40633 0.42308 Eigenvalues --- 0.42771 0.43615 0.43950 0.46046 0.46395 Eigenvalues --- 0.46961 0.48026 0.48340 0.49089 0.49909 Eigenvalues --- 0.50930 0.51237 0.52220 0.52966 0.53582 Eigenvalues --- 0.54542 0.56351 0.57170 0.59177 0.60819 Eigenvalues --- 0.65060 0.67697 1.31805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-6.28601970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.62074502D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 -0.00000 -0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 -0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08084 A30 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00001 -0.00001 -0.87138 D21 -3.02772 -0.00000 0.00000 -0.00001 -0.00001 -3.02773 D22 1.18529 -0.00000 0.00000 -0.00001 -0.00001 1.18528 D23 2.25165 -0.00000 0.00000 -0.00001 -0.00001 2.25163 D24 0.09529 -0.00000 0.00000 -0.00001 -0.00001 0.09528 D25 -1.97488 -0.00000 0.00000 -0.00001 -0.00001 -1.97489 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12562 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D30 1.14929 -0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 -0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 0.00000 0.00000 -2.36107 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 0.00000 -0.00000 -0.00000 1.19641 D58 -2.07713 -0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84762 0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09334 -0.00000 0.00000 -0.00003 -0.00003 -0.09337 D76 3.02133 -0.00000 0.00000 -0.00003 -0.00003 3.02130 D77 1.24514 -0.00000 0.00000 -0.00003 -0.00003 1.24511 D78 -1.92338 -0.00000 0.00000 -0.00003 -0.00003 -1.92341 D79 -2.68966 -0.00000 0.00000 -0.00003 -0.00003 -2.68969 D80 0.42500 -0.00000 0.00000 -0.00003 -0.00003 0.42498 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13557 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13934 0.00000 0.00000 0.00001 0.00001 -3.13934 D86 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00225 D87 0.00170 -0.00000 0.00000 0.00000 0.00000 0.00171 D88 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13989 D89 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D90 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D91 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000036 0.000004 NO Predicted change in Energy=-1.828502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728793 5.277952 7.316769 2 9 0 -1.125666 7.880271 3.771297 3 9 0 3.832343 9.717983 3.954475 4 8 0 3.138749 5.678184 4.877478 5 1 0 3.377185 5.429822 3.958322 6 7 0 5.322767 7.403088 0.970503 7 7 0 4.498362 5.999969 2.520882 8 7 0 4.998418 7.112438 3.111084 9 7 0 2.015966 7.547916 8.471429 10 7 0 -0.444465 9.372436 15.439550 11 6 0 4.713188 6.224578 1.238952 12 6 0 5.480132 7.934865 2.169678 13 6 0 4.933340 7.261418 4.555607 14 6 0 3.529266 6.988496 5.058577 15 6 0 2.380127 8.045001 4.919152 16 6 0 1.043538 7.521079 4.564321 17 6 0 0.089425 8.349136 4.105211 18 6 0 0.282113 9.779871 4.196120 19 6 0 1.557691 10.217339 4.183326 20 6 0 2.589014 9.396520 4.382452 21 6 0 3.037511 7.616478 6.290594 22 6 0 2.288258 6.928992 7.362197 23 6 0 1.086574 5.483367 8.893693 24 6 0 1.331581 6.744141 9.356557 25 6 0 0.942196 7.293470 10.668433 26 6 0 0.248400 6.521619 11.607183 27 6 0 -0.110380 7.050913 12.833834 28 6 0 0.222809 8.373306 13.143705 29 6 0 0.915699 9.154578 12.215078 30 6 0 1.269363 8.614576 10.990512 31 6 0 -0.146490 8.926213 14.413928 32 1 0 4.420132 5.514077 0.479369 33 1 0 5.925462 8.891656 2.398557 34 1 0 0.837036 6.467174 4.690590 35 1 0 -0.579630 10.399841 4.437210 36 1 0 3.644104 8.421724 6.691000 37 1 0 0.575939 4.668859 9.384826 38 1 0 -0.017469 5.495003 11.384233 39 1 0 -0.647640 6.444913 13.553950 40 1 0 1.173759 10.179430 12.455538 41 1 0 1.805995 9.213373 10.265722 42 1 0 5.276763 8.258794 4.810345 43 1 0 5.594741 6.525138 5.018760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243126 0.000000 3 F 5.953471 5.290803 0.000000 4 O 2.845752 4.925247 4.201545 0.000000 5 H 3.744252 5.129848 4.312251 0.981520 0.000000 6 N 7.596574 7.046590 4.060072 4.796840 4.075062 7 N 5.585012 6.060426 4.040099 2.739642 1.910063 8 N 5.634143 6.207242 2.976559 2.938639 2.485439 9 N 2.562897 5.663175 5.330225 4.203930 5.167917 10 N 9.352401 11.782984 12.260401 11.749225 12.726656 11 C 6.836854 6.576193 4.511521 4.002034 3.132335 12 C 6.901034 6.797406 3.013339 4.231650 3.727851 13 C 4.671966 6.140820 2.758309 2.414702 2.476512 14 C 3.356649 4.911287 2.959898 1.379209 1.913937 15 C 3.718784 3.692600 2.416279 2.485773 2.959134 16 C 3.616235 2.337382 3.602185 2.807888 3.191629 17 C 4.736433 1.344537 3.988221 4.126592 4.399242 18 C 5.665563 2.402249 3.558983 5.044646 5.344057 19 C 5.851946 3.582187 2.340037 4.856492 5.126549 20 C 5.129600 4.058494 1.353651 3.791211 4.066423 21 C 2.869578 4.873242 3.241224 2.400860 3.215016 22 C 1.743845 5.045233 4.666395 2.908898 3.875517 23 C 1.715030 6.072733 7.061664 4.514350 5.441291 24 C 2.543270 6.206769 6.654325 4.946137 5.920546 25 C 3.989323 7.224325 7.701198 6.400716 7.377529 26 C 4.705946 8.070632 9.034674 7.372546 8.335849 27 C 6.079799 9.156867 10.074788 8.703151 9.672939 28 C 6.767746 9.481746 9.963877 9.170436 10.148174 29 C 6.299427 8.780004 8.778486 8.418292 9.386519 30 C 4.984026 7.641494 7.569161 7.034642 8.002328 31 C 8.197327 10.738640 11.218654 10.596527 11.574140 32 H 7.351809 6.869610 5.485861 4.583910 3.632899 33 H 7.406733 7.254359 2.735844 4.923131 4.572842 34 H 3.017664 2.587304 4.481237 2.440351 2.839836 35 H 6.313035 2.662673 4.490376 6.026128 6.370777 36 H 3.734073 5.618589 3.033857 3.327350 4.060818 37 H 2.444776 6.687327 8.098552 5.282322 6.154103 38 H 4.431795 8.054465 9.373149 7.234164 8.165297 39 H 6.775814 9.898942 11.087522 9.497672 10.454936 40 H 7.123166 9.273054 8.919029 9.030471 9.980808 41 H 4.918315 7.249093 6.647748 6.580803 7.521116 42 H 5.268365 6.497230 2.224432 3.351889 3.512467 43 H 4.667105 6.968243 3.799080 2.601766 2.691059 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198768 6.630795 6.149631 0.000000 10 N 15.700083 14.237172 13.664685 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831664 15.432672 12 C 1.321201 2.197963 1.339657 7.201544 14.603319 13 C 3.608974 2.433222 1.453642 4.891504 12.322231 14 C 4.483400 2.890715 2.442641 3.774995 11.368302 15 C 4.966186 3.797470 3.315754 3.605326 10.973567 16 C 5.589387 4.292462 4.233197 4.026392 11.131589 17 C 6.173271 5.240936 5.159062 4.839150 11.392954 18 C 6.439091 5.905154 5.525942 5.125050 11.274246 19 C 5.693684 5.403469 4.756965 5.071850 11.464077 20 C 4.805057 4.318289 3.555086 4.523876 11.465687 21 C 5.794074 4.354069 3.769415 2.409211 9.945398 22 C 7.091316 5.402405 5.044857 1.299078 8.870277 23 C 9.187360 7.247061 7.169027 2.303136 7.766413 24 C 9.310729 7.570254 7.251708 1.377638 6.860399 25 C 10.641958 8.983433 8.578999 2.458567 5.385952 26 C 11.818001 10.044659 9.751689 3.743064 4.826412 27 C 13.053035 11.344689 10.983418 4.878415 3.505828 28 C 13.233961 11.694335 11.182563 5.072164 2.591219 29 C 12.203705 10.805761 10.184382 4.219817 3.506383 30 C 10.876505 9.433835 8.845770 2.835658 4.827577 31 C 14.593093 13.098936 12.550464 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590084 16.197476 33 H 2.149049 3.226985 2.129019 7.346399 14.521522 34 H 5.902267 4.281498 4.497588 4.105195 11.208163 35 H 7.472408 6.986930 6.609104 5.580817 11.051032 36 H 6.048108 4.897401 4.045267 2.565990 9.703472 37 H 10.040379 8.016919 8.055386 3.346183 7.734632 38 H 11.857684 9.960257 9.809190 4.102894 5.626935 39 H 13.960909 12.182278 11.890206 5.843238 3.488145 40 H 12.523113 11.279108 10.552406 4.848433 3.489157 41 H 10.101777 8.806666 8.111370 2.457097 5.644322 42 H 3.934302 3.309055 2.068598 4.953956 12.122402 43 H 4.151283 2.777993 2.083206 5.076872 12.376266 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481911 2.538734 0.000000 14 C 4.071213 3.612094 1.516208 0.000000 15 C 4.722392 4.145089 2.695378 1.567214 0.000000 16 C 5.119114 5.058547 3.898468 2.589744 1.478807 17 C 5.840238 5.742615 4.984927 3.820046 2.449963 18 C 6.404638 5.876216 5.301486 4.368021 2.816774 19 C 5.879510 4.964877 4.502340 3.883117 2.436574 20 C 4.945192 3.923183 3.175612 2.672040 1.469110 21 C 5.501306 4.801011 2.594304 1.467668 1.580075 22 C 6.623490 6.177547 3.870906 2.617309 2.687449 23 C 8.502752 8.397950 6.064491 4.789600 4.902267 24 C 8.809128 8.383288 6.024065 4.833442 4.741545 25 C 10.211662 9.655728 7.300472 6.185178 5.973833 26 C 11.292599 10.882774 8.498276 7.339367 7.182946 27 C 12.585346 12.073086 9.696002 8.585193 8.356616 28 C 12.903631 12.176245 9.858033 8.844188 8.509117 29 C 11.978363 11.100982 8.853982 7.920742 7.523712 30 C 10.614374 9.797943 7.527533 6.552797 6.198356 31 C 14.300186 13.511599 11.214397 10.236627 9.864639 32 H 1.080583 3.137030 4.464560 4.892514 5.502624 33 H 3.150809 1.079886 2.880078 4.054563 4.431662 34 H 5.195885 5.483379 4.174775 2.766820 2.218763 35 H 7.461609 6.923765 6.344806 5.376467 3.812834 36 H 5.974547 4.904118 2.751062 2.175347 2.208846 37 H 9.267814 9.315378 7.002118 5.728812 5.881809 38 H 11.217760 11.003843 8.617474 7.404308 7.351750 39 H 13.433026 13.014268 10.619989 9.482267 9.289100 40 H 12.408877 11.374613 9.222697 8.393182 7.925164 41 H 9.943201 8.982192 6.796751 5.918961 5.502775 42 H 4.148554 2.668222 1.085169 2.174631 2.906552 43 H 3.892868 3.180838 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639137 3.742178 4.081581 3.659907 2.647774 22 C 3.118975 4.178473 4.709158 4.631649 3.880468 23 C 4.785142 5.668906 6.416720 6.694773 6.158034 24 C 4.863345 5.629884 6.078416 6.235106 5.775636 25 C 6.109195 6.702054 6.964821 7.140340 6.829963 26 C 7.157728 7.722996 8.095752 8.395608 8.120362 27 C 8.362860 8.826900 9.067048 9.361624 9.176844 28 C 8.660585 9.039511 9.057661 9.245040 9.132658 29 C 7.824241 8.191545 8.068216 8.127155 8.013024 30 C 6.522474 6.990714 6.963931 6.999268 6.783758 31 C 10.020246 10.327552 10.262360 10.451625 10.408395 32 H 5.667122 6.319756 7.009596 6.635777 5.801759 33 H 5.513819 6.104616 5.988953 4.901047 3.914411 34 H 1.081342 2.107930 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088618 2.160071 3.324148 36 H 3.478055 4.396284 4.401360 3.723678 2.718977 37 H 5.620594 6.454105 7.289133 7.668447 7.171262 38 H 7.193186 7.819313 8.373698 8.754122 8.428554 39 H 9.210409 9.666850 9.977743 10.339403 10.163871 40 H 8.327971 8.617060 8.317010 8.281203 8.233505 41 H 5.995930 6.453326 6.283566 6.169695 5.937973 42 H 4.304061 5.235824 5.257136 4.249770 2.949832 43 H 4.681010 5.871119 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406202 3.776879 2.419858 28 C 7.447179 6.306977 5.211568 4.269197 2.794733 29 C 6.478222 5.512495 4.953644 3.762221 2.420028 30 C 5.119744 4.128439 3.772868 2.484392 1.398604 31 C 8.822802 7.722940 6.621679 5.702906 4.228454 32 H 6.332619 7.343037 9.050657 9.479276 10.912347 33 H 5.011416 6.459027 8.787381 8.609839 9.786623 34 H 2.953472 3.075192 4.323912 4.700270 6.035597 35 H 4.926038 5.369090 6.841651 6.420034 7.126965 36 H 1.084759 2.125341 4.475126 3.907332 4.938951 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724305 2.737107 2.160512 39 H 8.228562 6.869616 5.064589 4.650264 3.402033 40 H 6.931727 6.144068 5.894688 4.629233 3.402371 41 H 4.457393 3.725779 4.038933 2.673716 2.143444 42 H 2.760064 4.148672 6.475678 6.206986 7.351021 43 H 3.057451 4.072791 6.035226 6.085965 7.359029 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926724 13.248404 13.644710 12.777369 11.402831 33 H 11.074516 12.194865 12.175679 11.024107 9.776386 34 H 6.941809 8.218928 8.687104 7.990385 6.669877 35 H 8.193580 9.052006 8.975178 8.017600 7.039298 36 H 6.269774 7.328689 7.303767 6.204572 4.915525 37 H 2.911850 4.247455 5.289310 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397453 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145743 41 H 3.386911 3.865738 3.390425 2.143846 1.082522 42 H 8.631293 9.739438 9.746817 8.640103 7.374299 43 H 8.484733 9.690213 9.914036 8.977437 7.663972 31 32 33 34 35 31 C 0.000000 32 H 15.055519 0.000000 33 H 13.462502 4.166214 0.000000 34 H 10.077574 5.610825 6.084703 0.000000 35 H 10.094261 8.033232 6.981902 4.187721 0.000000 36 H 8.617815 6.902245 4.883697 3.962516 5.180005 37 H 6.628637 9.736498 9.759989 5.033683 7.658878 38 H 4.579181 11.773221 11.295931 6.817635 8.522593 39 H 2.673493 14.053235 13.177064 8.986874 9.937858 40 H 2.673744 13.256435 11.197317 8.613283 8.210757 41 H 4.593722 10.783840 8.886270 6.289880 6.408624 42 H 11.049250 5.198523 2.576441 4.789094 6.246652 43 H 11.269254 4.796667 3.546160 4.769361 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633193 2.243273 0.000000 39 H 8.332282 4.693943 2.450941 0.000000 40 H 6.513220 6.336644 4.950816 4.297746 0.000000 41 H 4.096827 4.789742 4.289798 4.949459 2.475537 42 H 2.495793 7.477383 8.881635 10.716311 8.886645 43 H 3.193494 6.906278 8.548528 10.574649 9.391730 41 42 43 41 H 0.000000 42 H 6.535946 0.000000 43 H 7.007982 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200892 0.0637568 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3183009318 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000037 0.000018 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1779. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3307 319. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1779. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3177 1135. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000931 0.000000063 -0.000000474 2 9 0.000000836 0.000002014 -0.000000345 3 9 0.000001527 -0.000000132 0.000000566 4 8 -0.000000547 0.000000035 -0.000000126 5 1 -0.000000399 0.000000044 -0.000000285 6 7 0.000000828 -0.000000232 0.000000399 7 7 -0.000000018 -0.000000045 0.000000096 8 7 0.000000328 -0.000000549 0.000000289 9 7 -0.000000410 -0.000000211 0.000000012 10 7 -0.000000773 -0.000000360 0.000000093 11 6 0.000000259 0.000000011 0.000000126 12 6 0.000001043 -0.000000514 0.000000759 13 6 0.000000335 -0.000000736 0.000000422 14 6 0.000000167 -0.000000352 0.000000042 15 6 0.000000784 0.000000159 0.000000213 16 6 0.000000155 0.000000826 -0.000000314 17 6 0.000000550 0.000001821 -0.000000305 18 6 0.000001344 0.000001029 0.000000226 19 6 0.000001115 0.000000752 0.000000423 20 6 0.000001121 0.000000423 0.000000329 21 6 0.000000060 -0.000000272 0.000000114 22 6 -0.000000280 -0.000000121 -0.000000065 23 6 -0.000001142 0.000000031 -0.000000427 24 6 -0.000000718 -0.000000092 -0.000000368 25 6 -0.000000683 -0.000000253 -0.000000258 26 6 -0.000001173 -0.000000113 -0.000000390 27 6 -0.000001118 -0.000000125 -0.000000507 28 6 -0.000000720 -0.000000254 -0.000000090 29 6 -0.000000271 -0.000000561 0.000000094 30 6 -0.000000197 -0.000000260 0.000000102 31 6 -0.000000447 -0.000000661 -0.000000497 32 1 0.000000115 0.000000293 -0.000000042 33 1 0.000001284 -0.000000720 0.000000793 34 1 -0.000000110 0.000000871 -0.000000366 35 1 0.000001682 0.000001531 0.000000079 36 1 0.000000391 -0.000000542 0.000000378 37 1 -0.000001604 0.000000200 -0.000000805 38 1 -0.000001566 0.000000067 -0.000000726 39 1 -0.000001535 -0.000000086 -0.000000681 40 1 0.000000165 -0.000000587 0.000000282 41 1 0.000000122 -0.000000476 0.000000270 42 1 0.000000622 -0.000000902 0.000000609 43 1 -0.000000188 -0.000001011 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002014 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 0.000000469 RMS 0.000000125 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 27 73 DE= 2.46D-11 DEPred=-1.83D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -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 --- 0.00052 0.00134 0.00228 0.00434 0.00920 Eigenvalues --- 0.01219 0.01531 0.01541 0.01599 0.01823 Eigenvalues --- 0.01865 0.01957 0.01984 0.02023 0.02115 Eigenvalues --- 0.02134 0.02155 0.02170 0.02186 0.02214 Eigenvalues --- 0.02232 0.02238 0.02247 0.02280 0.02412 Eigenvalues --- 0.02446 0.02535 0.02595 0.02637 0.02862 Eigenvalues --- 0.03029 0.03746 0.04134 0.05293 0.05630 Eigenvalues --- 0.05745 0.05880 0.06545 0.06721 0.07547 Eigenvalues --- 0.07802 0.08541 0.09182 0.10215 0.12647 Eigenvalues --- 0.13222 0.14340 0.15812 0.15893 0.15940 Eigenvalues --- 0.15995 0.16005 0.16013 0.16018 0.16135 Eigenvalues --- 0.16637 0.17748 0.19670 0.20484 0.21206 Eigenvalues --- 0.22017 0.22586 0.22882 0.22909 0.23994 Eigenvalues --- 0.24140 0.24322 0.24442 0.24601 0.24996 Eigenvalues --- 0.25259 0.25853 0.26078 0.27187 0.28130 Eigenvalues --- 0.29342 0.29959 0.30801 0.31964 0.32445 Eigenvalues --- 0.33265 0.34306 0.34444 0.35003 0.35089 Eigenvalues --- 0.35293 0.35354 0.35415 0.35473 0.35485 Eigenvalues --- 0.35578 0.35667 0.35810 0.35865 0.35955 Eigenvalues --- 0.35992 0.36307 0.36882 0.40728 0.42429 Eigenvalues --- 0.42771 0.43360 0.44677 0.46045 0.46432 Eigenvalues --- 0.46965 0.48083 0.48390 0.49438 0.49931 Eigenvalues --- 0.50963 0.51607 0.52342 0.53041 0.53478 Eigenvalues --- 0.54582 0.56380 0.57077 0.59493 0.60824 Eigenvalues --- 0.65050 0.67668 1.35273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.34016930D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25311 0.74689 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 -0.00000 0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08084 -0.00000 -0.00000 0.00000 -0.00000 2.08084 A30 2.10299 0.00000 0.00000 -0.00000 0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 0.00000 -0.00000 0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14696 -0.00000 -0.00000 0.00000 -0.00000 2.14696 A47 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10876 A62 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 -0.00000 -0.00000 -0.00001 -0.81310 D6 1.73458 0.00000 -0.00000 -0.00000 -0.00001 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00001 2.95563 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 0.00000 -0.00000 0.00973 D20 -0.87138 0.00000 0.00001 0.00000 0.00001 -0.87137 D21 -3.02773 0.00000 0.00001 0.00000 0.00001 -3.02773 D22 1.18528 0.00000 0.00001 0.00000 0.00001 1.18529 D23 2.25163 0.00000 0.00001 -0.00000 0.00001 2.25164 D24 0.09528 0.00000 0.00001 -0.00000 0.00001 0.09529 D25 -1.97489 0.00000 0.00001 -0.00000 0.00001 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 0.00000 0.00000 -0.00000 0.00000 0.00156 D29 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D30 1.14929 0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 0.00000 0.00000 0.00000 0.00000 -0.54577 D36 -0.92431 0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85794 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 0.00000 0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36107 0.00000 -0.00000 0.00000 -0.00000 -2.36107 D46 0.21177 0.00000 -0.00000 0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 0.00000 0.00000 -2.85491 D48 0.30108 -0.00000 -0.00000 0.00000 0.00000 0.30109 D49 -0.25974 -0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 -0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19641 0.00000 0.00000 -0.00000 -0.00000 1.19641 D58 -2.07713 0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 -0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 0.00000 -2.56588 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 -0.00000 0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 0.00000 0.00000 -0.25823 D72 2.69313 -0.00000 -0.00000 0.00000 0.00000 2.69314 D73 2.76420 0.00000 -0.00000 0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 -0.00000 -0.24084 D75 -0.09337 0.00000 0.00002 -0.00002 0.00001 -0.09336 D76 3.02130 0.00000 0.00002 -0.00001 0.00001 3.02131 D77 1.24511 0.00000 0.00002 -0.00001 0.00001 1.24512 D78 -1.92341 0.00000 0.00002 -0.00001 0.00001 -1.92340 D79 -2.68969 0.00000 0.00002 -0.00001 0.00001 -2.68968 D80 0.42498 0.00000 0.00002 -0.00001 0.00001 0.42499 D81 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D85 -3.13934 -0.00000 -0.00001 0.00002 0.00002 -3.13932 D86 0.00225 0.00000 -0.00000 0.00002 0.00002 0.00226 D87 0.00171 0.00000 -0.00000 0.00002 0.00002 0.00173 D88 -3.13989 0.00000 -0.00000 0.00002 0.00002 -3.13987 D89 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D91 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D103 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 -0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000019 0.000004 NO Predicted change in Energy=-3.453054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728811 5.277945 7.316775 2 9 0 -1.125664 7.880287 3.771319 3 9 0 3.832354 9.717977 3.954477 4 8 0 3.138747 5.678181 4.877476 5 1 0 3.377173 5.429823 3.958317 6 7 0 5.322757 7.403090 0.970496 7 7 0 4.498340 5.999974 2.520870 8 7 0 4.998413 7.112434 3.111077 9 7 0 2.015976 7.547911 8.471432 10 7 0 -0.444502 9.372447 15.439532 11 6 0 4.713163 6.224588 1.238941 12 6 0 5.480134 7.934859 2.169673 13 6 0 4.933343 7.261408 4.555601 14 6 0 3.529271 6.988491 5.058576 15 6 0 2.380135 8.045001 4.919159 16 6 0 1.043542 7.521084 4.564333 17 6 0 0.089430 8.349146 4.105228 18 6 0 0.282125 9.779881 4.196137 19 6 0 1.557705 10.217343 4.183338 20 6 0 2.589025 9.396520 4.382459 21 6 0 3.037523 7.616472 6.290596 22 6 0 2.288271 6.928987 7.362201 23 6 0 1.086589 5.483361 8.893698 24 6 0 1.331592 6.744137 9.356560 25 6 0 0.942200 7.293468 10.668433 26 6 0 0.248420 6.521610 11.607190 27 6 0 -0.110370 7.050907 12.833837 28 6 0 0.222794 8.373309 13.143697 29 6 0 0.915667 9.154588 12.215063 30 6 0 1.269342 8.614583 10.990501 31 6 0 -0.146517 8.926220 14.413915 32 1 0 4.420094 5.514094 0.479356 33 1 0 5.925479 8.891643 2.398554 34 1 0 0.837036 6.467181 4.690604 35 1 0 -0.579615 10.399854 4.437230 36 1 0 3.644121 8.421715 6.691002 37 1 0 0.575954 4.668853 9.384832 38 1 0 -0.017428 5.494987 11.384249 39 1 0 -0.647617 6.444902 13.553957 40 1 0 1.173707 10.179447 12.455514 41 1 0 1.805961 9.213385 10.265706 42 1 0 5.276774 8.258781 4.810341 43 1 0 5.594742 6.525122 5.018748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243135 0.000000 3 F 5.953472 5.290803 0.000000 4 O 2.845749 4.925247 4.201544 0.000000 5 H 3.744250 5.129843 4.312247 0.981520 0.000000 6 N 7.596575 7.046592 4.060067 4.796843 4.075065 7 N 5.585008 6.060414 4.040088 2.739641 1.910063 8 N 5.634141 6.207240 2.976554 2.938640 2.485440 9 N 2.562897 5.663165 5.330224 4.203929 5.167916 10 N 9.352401 11.782942 12.260398 11.749225 12.726656 11 C 6.836854 6.576183 4.511511 4.002036 3.132336 12 C 6.901035 6.797412 3.013339 4.231653 3.727854 13 C 4.671963 6.140821 2.758307 2.414702 2.476513 14 C 3.356648 4.911288 2.959897 1.379209 1.913936 15 C 3.718787 3.692600 2.416279 2.485772 2.959131 16 C 3.616242 2.337382 3.602185 2.807888 3.191624 17 C 4.736441 1.344537 3.988221 4.126591 4.399237 18 C 5.665572 2.402248 3.558983 5.044646 5.344051 19 C 5.851952 3.582187 2.340037 4.856492 5.126543 20 C 5.129603 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873241 3.241224 2.400860 3.215015 22 C 1.743845 5.045232 4.666395 2.908897 3.875516 23 C 1.715031 6.072733 7.061664 4.514349 5.441289 24 C 2.543270 6.206760 6.654325 4.946136 5.920545 25 C 3.989323 7.224307 7.701197 6.400715 7.377528 26 C 4.705945 8.070625 9.034675 7.372545 8.335848 27 C 6.079798 9.156851 10.074788 8.703149 9.672937 28 C 6.767745 9.481713 9.963875 9.170436 10.148173 29 C 6.299427 8.779960 8.778482 8.418293 9.386519 30 C 4.984027 7.641455 7.569157 7.034643 8.002328 31 C 8.197326 10.738601 11.218651 10.596527 11.574140 32 H 7.351808 6.869594 5.485849 4.583911 3.632899 33 H 7.406736 7.254374 2.735854 4.923136 4.572846 34 H 3.017668 2.587304 4.481238 2.440352 2.839834 35 H 6.313046 2.662672 4.490376 6.026129 6.370772 36 H 3.734072 5.618589 3.033858 3.327350 4.060818 37 H 2.444776 6.687327 8.098552 5.282320 6.154102 38 H 4.431794 8.054474 9.373152 7.234162 8.165294 39 H 6.775813 9.898933 11.087524 9.497670 10.454933 40 H 7.123166 9.272998 8.919024 9.030473 9.980809 41 H 4.918316 7.249044 6.647743 6.580806 7.521117 42 H 5.268362 6.497233 2.224433 3.351889 3.512468 43 H 4.667098 6.968243 3.799079 2.601764 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630793 6.149632 0.000000 10 N 15.700084 14.237172 13.664691 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201547 14.603326 13 C 3.608974 2.433222 1.453643 4.891508 12.322242 14 C 4.483401 2.890711 2.442641 3.774996 11.368304 15 C 4.966187 3.797461 3.315754 3.605322 10.973556 16 C 5.589389 4.292452 4.233196 4.026384 11.131566 17 C 6.173271 5.240923 5.159060 4.839142 11.392922 18 C 6.439088 5.905140 5.525939 5.125044 11.274215 19 C 5.693680 5.403455 4.756961 5.071846 11.464055 20 C 4.805054 4.318277 3.555082 4.523874 11.465675 21 C 5.794074 4.354066 3.769415 2.409212 9.945399 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247059 7.169027 2.303136 7.766413 24 C 9.310730 7.570252 7.251709 1.377638 6.860398 25 C 10.641959 8.983431 8.579002 2.458567 5.385952 26 C 11.818002 10.044657 9.751690 3.743064 4.826412 27 C 13.053036 11.344688 10.983420 4.878415 3.505829 28 C 13.233963 11.694334 11.182567 5.072164 2.591219 29 C 12.203707 10.805762 10.184388 4.219818 3.506383 30 C 10.876506 9.433835 8.845776 2.835659 4.827576 31 C 14.593094 13.098936 12.550469 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197470 33 H 2.149049 3.226986 2.129020 7.346405 14.521533 34 H 5.902273 4.281492 4.497590 4.105184 11.208138 35 H 7.472404 6.986916 6.609100 5.580811 11.050994 36 H 6.048107 4.897399 4.045267 2.565993 9.703479 37 H 10.040380 8.016917 8.055385 3.346183 7.734631 38 H 11.857685 9.960253 9.809188 4.102894 5.626936 39 H 13.960909 12.182276 11.890206 5.843237 3.488146 40 H 12.523115 11.279110 10.552414 4.848434 3.489156 41 H 10.101779 8.806667 8.111378 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953960 12.122415 43 H 4.151282 2.777997 2.083207 5.076878 12.376286 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722387 4.145094 2.695378 1.567215 0.000000 16 C 5.119107 5.058552 3.898469 2.589745 1.478807 17 C 5.840228 5.742621 4.984928 3.820047 2.449963 18 C 6.404625 5.876220 5.301486 4.368021 2.816774 19 C 5.879497 4.964879 4.502340 3.883117 2.436574 20 C 4.945182 3.923186 3.175611 2.672040 1.469111 21 C 5.501304 4.801014 2.594305 1.467668 1.580074 22 C 6.623489 6.177550 3.870906 2.617309 2.687449 23 C 8.502751 8.397952 6.064491 4.789600 4.902267 24 C 8.809126 8.383291 6.024068 4.833442 4.741541 25 C 10.211660 9.655732 7.300478 6.185179 5.973827 26 C 11.292597 10.882777 8.498277 7.339366 7.182944 27 C 12.585344 12.073090 9.696007 8.585194 8.356611 28 C 12.903629 12.176250 9.858042 8.844189 8.509108 29 C 11.978361 11.100989 8.853994 7.920745 7.523700 30 C 10.614373 9.797949 7.527545 6.552799 6.198344 31 C 14.300184 13.511605 11.214408 10.236629 9.864629 32 H 1.080583 3.137030 4.464561 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054568 4.431672 34 H 5.195883 5.483387 4.174776 2.766821 2.218763 35 H 7.461595 6.923768 6.344806 5.376468 3.812835 36 H 5.974545 4.904120 2.751063 2.175347 2.208845 37 H 9.267813 9.315380 7.002118 5.728812 5.881809 38 H 11.217758 11.003844 8.617472 7.404307 7.351752 39 H 13.433024 13.014271 10.619992 9.482266 9.289098 40 H 12.408875 11.374621 9.222714 8.393185 7.925148 41 H 9.943200 8.982200 6.796766 5.918965 5.502759 42 H 4.148554 2.668222 1.085169 2.174632 2.906554 43 H 3.892871 3.180836 1.092735 2.117184 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639137 3.742178 4.081582 3.659908 2.647774 22 C 3.118974 4.178472 4.709159 4.631650 3.880468 23 C 4.785141 5.668906 6.416722 6.694776 6.158035 24 C 4.863338 5.629877 6.078412 6.235103 5.775634 25 C 6.109183 6.702040 6.964809 7.140332 6.829958 26 C 7.157723 7.722992 8.095750 8.395608 8.120362 27 C 8.362851 8.826888 9.067039 9.361619 9.176841 28 C 8.660566 9.039485 9.057637 9.245024 9.132650 29 C 7.824216 8.191509 8.068181 8.127131 8.013010 30 C 6.522450 6.990682 6.963900 6.999247 6.783745 31 C 10.020225 10.327522 10.262332 10.451606 10.408385 32 H 5.667111 6.319740 7.009578 6.635759 5.801746 33 H 5.513831 6.104629 5.988966 4.901059 3.914423 34 H 1.081342 2.107930 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088618 2.160071 3.324148 36 H 3.478054 4.396284 4.401361 3.723679 2.718977 37 H 5.620594 6.454106 7.289136 7.668449 7.171264 38 H 7.193190 7.819322 8.373709 8.754131 8.428559 39 H 9.210404 9.666844 9.977740 10.339403 10.163871 40 H 8.327939 8.617014 8.316963 8.281170 8.233487 41 H 5.995900 6.453284 6.283523 6.169664 5.937955 42 H 4.304064 5.235827 5.257138 4.249772 2.949834 43 H 4.681010 5.871119 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702905 4.228453 32 H 6.332615 7.343034 9.050655 9.479272 10.912343 33 H 5.011422 6.459032 8.787385 8.609845 9.786631 34 H 2.953471 3.075188 4.323908 4.700259 6.035582 35 H 4.926039 5.369092 6.841655 6.420030 7.126952 36 H 1.084759 2.125341 4.475127 3.907334 4.938955 37 H 4.931742 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148673 6.475678 6.206989 7.351027 43 H 3.057452 4.072792 6.035226 6.085970 7.359039 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248400 13.644705 12.777364 11.402826 33 H 11.074522 12.194872 12.175688 11.024119 9.776397 34 H 6.941801 8.218914 8.687082 7.990358 6.669852 35 H 8.193579 9.051996 8.975149 8.017558 7.039261 36 H 6.269776 7.328693 7.303773 6.204580 4.915533 37 H 2.911849 4.247453 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631295 9.739443 9.746828 8.640117 7.374312 43 H 8.484736 9.690220 9.914052 8.977460 7.663992 31 32 33 34 35 31 C 0.000000 32 H 15.055513 0.000000 33 H 13.462512 4.166214 0.000000 34 H 10.077550 5.610819 6.084716 0.000000 35 H 10.094227 8.033212 6.981916 4.187721 0.000000 36 H 8.617822 6.902242 4.883701 3.962514 5.180006 37 H 6.628636 9.736496 9.759993 5.033679 7.658882 38 H 4.579181 11.773218 11.295934 6.817635 8.522608 39 H 2.673493 14.053231 13.177069 8.986864 9.937856 40 H 2.673744 13.256429 11.197331 8.613251 8.210700 41 H 4.593721 10.783835 8.886283 6.289850 6.408573 42 H 11.049262 5.198523 2.576441 4.789096 6.246654 43 H 11.269272 4.796671 3.546156 4.769361 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633193 2.243272 0.000000 39 H 8.332284 4.693942 2.450941 0.000000 40 H 6.513230 6.336644 4.950816 4.297747 0.000000 41 H 4.096838 4.789742 4.289799 4.949459 2.475537 42 H 2.495794 7.477383 8.881632 10.716314 8.886663 43 H 3.193497 6.906277 8.548523 10.574653 9.391759 41 42 43 41 H 0.000000 42 H 6.535963 0.000000 43 H 7.008009 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200900 0.0637569 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3187941255 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000004 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3269 1785. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001047 0.000000032 -0.000000490 2 9 0.000000481 0.000001880 -0.000000487 3 9 0.000001373 -0.000000096 0.000000634 4 8 -0.000000408 0.000000003 -0.000000333 5 1 -0.000000431 0.000000023 -0.000000123 6 7 0.000000892 -0.000000111 0.000000324 7 7 0.000000065 -0.000000146 0.000000044 8 7 0.000000386 -0.000000367 0.000000359 9 7 -0.000000310 -0.000000237 -0.000000061 10 7 -0.000000559 -0.000000624 -0.000000324 11 6 0.000000274 -0.000000111 0.000000265 12 6 0.000000926 -0.000000603 0.000000681 13 6 0.000000156 -0.000000683 0.000000407 14 6 -0.000000163 -0.000000243 0.000000098 15 6 0.000000556 0.000000277 0.000000014 16 6 0.000000350 0.000000977 -0.000000135 17 6 0.000000953 0.000001267 -0.000000145 18 6 0.000001360 0.000001332 0.000000127 19 6 0.000001490 0.000000884 0.000000328 20 6 0.000001080 0.000000150 0.000000459 21 6 0.000000189 -0.000000288 0.000000218 22 6 -0.000000319 -0.000000116 -0.000000087 23 6 -0.000001082 0.000000130 -0.000000641 24 6 -0.000000762 -0.000000071 -0.000000230 25 6 -0.000000698 -0.000000139 -0.000000250 26 6 -0.000001137 -0.000000065 -0.000000596 27 6 -0.000001164 -0.000000016 -0.000000358 28 6 -0.000000715 -0.000000415 -0.000000109 29 6 -0.000000218 -0.000000428 0.000000190 30 6 -0.000000243 -0.000000539 -0.000000007 31 6 -0.000000661 -0.000000320 0.000000069 32 1 0.000000173 0.000000279 -0.000000047 33 1 0.000001221 -0.000000707 0.000000853 34 1 -0.000000103 0.000000992 -0.000000446 35 1 0.000001565 0.000001601 0.000000106 36 1 0.000000378 -0.000000560 0.000000403 37 1 -0.000001608 0.000000176 -0.000000792 38 1 -0.000001588 0.000000054 -0.000000742 39 1 -0.000001525 -0.000000065 -0.000000671 40 1 0.000000194 -0.000000645 0.000000320 41 1 0.000000161 -0.000000462 0.000000222 42 1 0.000000592 -0.000000903 0.000000617 43 1 -0.000000073 -0.000001099 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 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 0.000000275 RMS 0.000000038 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 27 74 DE= -3.68D-11 DEPred=-3.45D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -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 --- 0.00061 0.00186 0.00277 0.00323 0.00935 Eigenvalues --- 0.01227 0.01507 0.01539 0.01578 0.01823 Eigenvalues --- 0.01865 0.01964 0.01972 0.02032 0.02115 Eigenvalues --- 0.02136 0.02162 0.02172 0.02186 0.02215 Eigenvalues --- 0.02231 0.02236 0.02250 0.02283 0.02417 Eigenvalues --- 0.02444 0.02536 0.02593 0.02639 0.02858 Eigenvalues --- 0.02996 0.03772 0.04114 0.05325 0.05615 Eigenvalues --- 0.05743 0.05887 0.06554 0.06727 0.07543 Eigenvalues --- 0.07739 0.08421 0.09223 0.10109 0.12515 Eigenvalues --- 0.13122 0.14306 0.15769 0.15888 0.15943 Eigenvalues --- 0.15989 0.16004 0.16009 0.16018 0.16122 Eigenvalues --- 0.16603 0.17822 0.19592 0.20477 0.21207 Eigenvalues --- 0.21995 0.22284 0.22857 0.22907 0.23998 Eigenvalues --- 0.24170 0.24338 0.24375 0.24624 0.24995 Eigenvalues --- 0.25244 0.25860 0.26093 0.26921 0.27957 Eigenvalues --- 0.29386 0.29962 0.30745 0.31853 0.32386 Eigenvalues --- 0.33256 0.34247 0.34411 0.35007 0.35090 Eigenvalues --- 0.35288 0.35356 0.35419 0.35463 0.35475 Eigenvalues --- 0.35503 0.35632 0.35764 0.35819 0.35960 Eigenvalues --- 0.35992 0.36305 0.36824 0.40726 0.42412 Eigenvalues --- 0.42771 0.43463 0.44366 0.46043 0.46382 Eigenvalues --- 0.46961 0.47999 0.48309 0.49175 0.49942 Eigenvalues --- 0.50949 0.51555 0.52303 0.52920 0.53543 Eigenvalues --- 0.54575 0.56406 0.57138 0.59357 0.60832 Eigenvalues --- 0.65039 0.67711 1.33828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.36470319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75817 0.24183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18735 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 2.86522 -0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15127 A28 1.94635 -0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08084 -0.00000 0.00000 -0.00001 -0.00001 2.08083 A30 2.10299 0.00000 -0.00000 0.00000 0.00000 2.10300 A31 2.10047 0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 0.00000 0.00000 -0.00001 -0.00001 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10876 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 -0.00000 -0.00000 -0.00000 0.00933 D2 3.12548 0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00001 0.00001 -0.81309 D6 1.73458 -0.00000 0.00000 0.00001 0.00001 1.73459 D7 2.95563 0.00000 0.00000 0.00001 0.00001 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 -0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 -0.00000 0.00972 D20 -0.87137 -0.00000 -0.00000 0.00000 -0.00000 -0.87137 D21 -3.02773 -0.00000 -0.00000 0.00000 -0.00000 -3.02773 D22 1.18529 0.00000 -0.00000 0.00000 -0.00000 1.18529 D23 2.25164 -0.00000 -0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 -0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 -0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 0.00000 0.00000 -3.12562 D28 0.00156 0.00000 -0.00000 0.00000 0.00000 0.00156 D29 -3.14052 0.00000 -0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 -0.00000 -0.00000 -1.35165 D32 -2.66014 0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54577 -0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92430 0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 -0.00000 0.00001 0.00001 -0.03862 D40 -2.56382 0.00000 -0.00000 0.00001 0.00001 -2.56382 D41 2.45077 0.00000 0.00000 0.00001 0.00001 2.45078 D42 -0.07442 0.00000 -0.00000 0.00001 0.00001 -0.07442 D43 0.10018 -0.00000 -0.00000 -0.00001 -0.00001 0.10018 D44 2.67303 -0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36107 -0.00000 0.00000 -0.00001 -0.00001 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85491 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19641 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 -0.00000 0.00000 0.00000 -2.56588 D61 2.31373 -0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 -0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25823 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09336 0.00000 -0.00000 0.00005 0.00005 -0.09331 D76 3.02131 0.00000 -0.00000 0.00005 0.00005 3.02135 D77 1.24512 -0.00000 -0.00000 0.00005 0.00005 1.24516 D78 -1.92340 0.00000 -0.00000 0.00005 0.00004 -1.92336 D79 -2.68968 -0.00000 -0.00000 0.00005 0.00004 -2.68964 D80 0.42499 0.00000 -0.00000 0.00004 0.00004 0.42503 D81 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13932 -0.00000 -0.00000 -0.00004 -0.00004 -3.13936 D86 0.00226 -0.00000 -0.00000 -0.00004 -0.00004 0.00222 D87 0.00173 -0.00000 -0.00000 -0.00004 -0.00005 0.00168 D88 -3.13987 -0.00000 -0.00000 -0.00004 -0.00004 -3.13992 D89 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D90 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 -0.00001 -0.00001 -3.14108 D93 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14100 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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 0.000044 0.000004 NO Predicted change in Energy=-2.914379D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728899 5.277914 7.316804 2 9 0 -1.125674 7.880303 3.771415 3 9 0 3.832357 9.717975 3.954473 4 8 0 3.138755 5.678176 4.877466 5 1 0 3.377173 5.429820 3.958304 6 7 0 5.322719 7.403096 0.970466 7 7 0 4.498319 5.999975 2.520846 8 7 0 4.998401 7.112432 3.111050 9 7 0 2.015996 7.547904 8.471430 10 7 0 -0.444595 9.372477 15.439480 11 6 0 4.713127 6.224593 1.238914 12 6 0 5.480112 7.934860 2.169644 13 6 0 4.933350 7.261400 4.555576 14 6 0 3.529284 6.988483 5.058570 15 6 0 2.380152 8.044999 4.919178 16 6 0 1.043550 7.521089 4.564378 17 6 0 0.089431 8.349156 4.105298 18 6 0 0.282133 9.779890 4.196210 19 6 0 1.557714 10.217348 4.183384 20 6 0 2.589036 9.396519 4.382479 21 6 0 3.037560 7.616458 6.290602 22 6 0 2.288316 6.928971 7.362211 23 6 0 1.086663 5.483335 8.893720 24 6 0 1.331626 6.744125 9.356564 25 6 0 0.942206 7.293465 10.668425 26 6 0 0.248393 6.521620 11.607167 27 6 0 -0.110421 7.050926 12.833803 28 6 0 0.222749 8.373325 13.143667 29 6 0 0.915655 9.154592 12.215047 30 6 0 1.269355 8.614578 10.990496 31 6 0 -0.146587 8.926245 14.413873 32 1 0 4.420048 5.514104 0.479330 33 1 0 5.925460 8.891643 2.398523 34 1 0 0.837042 6.467186 4.690649 35 1 0 -0.579599 10.399865 4.437325 36 1 0 3.644168 8.421696 6.691003 37 1 0 0.576048 4.668819 9.384862 38 1 0 -0.017465 5.495000 11.384222 39 1 0 -0.647695 6.444930 13.553912 40 1 0 1.173700 10.179449 12.455500 41 1 0 1.805998 9.213372 10.265712 42 1 0 5.276785 8.258772 4.810316 43 1 0 5.594756 6.525112 5.018710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243167 0.000000 3 F 5.953481 5.290804 0.000000 4 O 2.845746 4.925247 4.201544 0.000000 5 H 3.744249 5.129856 4.312247 0.981520 0.000000 6 N 7.596574 7.046617 4.060066 4.796843 4.075064 7 N 5.585004 6.060433 4.040088 2.739640 1.910061 8 N 5.634133 6.207253 2.976553 2.938639 2.485438 9 N 2.562897 5.663102 5.330223 4.203933 5.167919 10 N 9.352401 11.782793 12.260387 11.749230 12.726659 11 C 6.836853 6.576209 4.511511 4.002035 3.132335 12 C 6.901030 6.797430 3.013339 4.231652 3.727852 13 C 4.671949 6.140824 2.758310 2.414702 2.476511 14 C 3.356643 4.911288 2.959900 1.379209 1.913936 15 C 3.718803 3.692600 2.416279 2.485773 2.959136 16 C 3.616267 2.337382 3.602185 2.807889 3.191634 17 C 4.736471 1.344537 3.988221 4.126592 4.399248 18 C 5.665600 2.402249 3.558983 5.044646 5.344060 19 C 5.851976 3.582187 2.340037 4.856492 5.126549 20 C 5.129620 4.058494 1.353651 3.791211 4.066422 21 C 2.869577 4.873236 3.241230 2.400861 3.215017 22 C 1.743846 5.045213 4.666399 2.908899 3.875518 23 C 1.715030 6.072717 7.061669 4.514348 5.441289 24 C 2.543270 6.206699 6.654324 4.946138 5.920547 25 C 3.989323 7.224214 7.701193 6.400718 7.377531 26 C 4.705945 8.070508 9.034667 7.372548 8.335850 27 C 6.079799 9.156718 10.074778 8.703154 9.672940 28 C 6.767746 9.481583 9.963866 9.170441 10.148177 29 C 6.299427 8.779850 8.778476 8.418298 9.386522 30 C 4.984027 7.641365 7.569154 7.034646 8.002331 31 C 8.197326 10.738460 11.218640 10.596532 11.574143 32 H 7.351810 6.869625 5.485848 4.583910 3.632899 33 H 7.406730 7.254386 2.735852 4.923135 4.572844 34 H 3.017692 2.587305 4.481238 2.440352 2.839845 35 H 6.313077 2.662673 4.490376 6.026129 6.370781 36 H 3.734066 5.618584 3.033867 3.327350 4.060819 37 H 2.444776 6.687322 8.098559 5.282318 6.154101 38 H 4.431795 8.054355 9.373143 7.234165 8.165296 39 H 6.775813 9.898788 11.087512 9.497675 10.454936 40 H 7.123166 9.272893 8.919018 9.030477 9.980812 41 H 4.918316 7.248977 6.647743 6.580809 7.521120 42 H 5.268348 6.497233 2.224436 3.351889 3.512466 43 H 4.667075 6.968246 3.799082 2.601767 2.691058 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630797 6.149638 0.000000 10 N 15.700087 14.237180 13.664706 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831664 15.432672 12 C 1.321201 2.197962 1.339656 7.201551 14.603337 13 C 3.608974 2.433222 1.453643 4.891519 12.322270 14 C 4.483403 2.890713 2.442642 3.774998 11.368309 15 C 4.966192 3.797466 3.315755 3.605303 10.973521 16 C 5.589402 4.292464 4.233203 4.026342 11.131490 17 C 6.173290 5.240939 5.159070 4.839088 11.392807 18 C 6.439105 5.905152 5.525946 5.124992 11.274097 19 C 5.693690 5.403464 4.756965 5.071813 11.463976 20 C 4.805059 4.318282 3.555084 4.523855 11.465634 21 C 5.794076 4.354067 3.769415 2.409212 9.945400 22 C 7.091318 5.402403 5.044857 1.299078 8.870277 23 C 9.187361 7.247057 7.169025 2.303136 7.766412 24 C 9.310731 7.570255 7.251713 1.377638 6.860398 25 C 10.641960 8.983435 8.579010 2.458567 5.385951 26 C 11.818003 10.044661 9.751699 3.743064 4.826411 27 C 13.053038 11.344694 10.983431 4.878415 3.505828 28 C 13.233965 11.694341 11.182580 5.072164 2.591219 29 C 12.203710 10.805768 10.184399 4.219818 3.506384 30 C 10.876509 9.433840 8.845784 2.835659 4.827577 31 C 14.593097 13.098943 12.550483 6.472188 1.157498 32 H 2.150424 2.099997 3.132906 8.590080 16.197466 33 H 2.149049 3.226985 2.129020 7.346410 14.521549 34 H 5.902286 4.281505 4.497597 4.105142 11.208063 35 H 7.472422 6.986929 6.609107 5.580752 11.050845 36 H 6.048108 4.897399 4.045266 2.566004 9.703496 37 H 10.040379 8.016914 8.055381 3.346183 7.734631 38 H 11.857685 9.960258 9.809198 4.102894 5.626934 39 H 13.960911 12.182282 11.890219 5.843237 3.488144 40 H 12.523119 11.279116 10.552425 4.848434 3.489158 41 H 10.101782 8.806671 8.111385 2.457097 5.644322 42 H 3.934302 3.309055 2.068598 4.953972 12.122445 43 H 4.151281 2.777997 2.083207 5.076899 12.376337 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071214 3.612098 1.516208 0.000000 15 C 4.722392 4.145096 2.695377 1.567215 0.000000 16 C 5.119122 5.058561 3.898470 2.589744 1.478807 17 C 5.840248 5.742634 4.984930 3.820046 2.449963 18 C 6.404642 5.876231 5.301486 4.368021 2.816773 19 C 5.879508 4.964887 4.502341 3.883118 2.436574 20 C 4.945188 3.923189 3.175612 2.672041 1.469110 21 C 5.501305 4.801014 2.594302 1.467668 1.580075 22 C 6.623490 6.177550 3.870906 2.617309 2.687445 23 C 8.502750 8.397950 6.064488 4.789598 4.902267 24 C 8.809127 8.383294 6.024076 4.833443 4.741527 25 C 10.211661 9.655737 7.300493 6.185181 5.973804 26 C 11.292597 10.882784 8.498297 7.339369 7.182916 27 C 12.585344 12.073098 9.696029 8.585197 8.356580 28 C 12.903630 12.176259 9.858065 8.844193 8.509078 29 C 11.978363 11.100997 8.854013 7.920748 7.523673 30 C 10.614374 9.797955 7.527560 6.552802 6.198322 31 C 14.300185 13.511615 11.214433 10.236633 9.864596 32 H 1.080583 3.137030 4.464561 4.892514 5.502622 33 H 3.150809 1.079886 2.880078 4.054568 4.431672 34 H 5.195899 5.483396 4.174777 2.766819 2.218762 35 H 7.461614 6.923780 6.344806 5.376467 3.812834 36 H 5.974546 4.904119 2.751059 2.175347 2.208846 37 H 9.267811 9.315377 7.002112 5.728809 5.881813 38 H 11.217757 11.003850 8.617491 7.404309 7.351725 39 H 13.433024 13.014279 10.620016 9.482270 9.289064 40 H 12.408877 11.374630 9.222732 8.393189 7.925122 41 H 9.943202 8.982206 6.796777 5.918967 5.502742 42 H 4.148554 2.668222 1.085169 2.174632 2.906550 43 H 3.892870 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639133 3.742174 4.081580 3.659909 2.647777 22 C 3.118961 4.178457 4.709148 4.631645 3.880467 23 C 4.785134 5.668897 6.416717 6.694776 6.158037 24 C 4.863303 5.629829 6.078369 6.235077 5.775621 25 C 6.109131 6.701966 6.964738 7.140287 6.829934 26 C 7.157660 7.722901 8.095663 8.395551 8.120331 27 C 8.362780 8.826786 9.066938 9.361552 9.176805 28 C 8.660497 9.039384 9.057535 9.244956 9.132614 29 C 7.824157 8.191422 8.068091 8.127072 8.012980 30 C 6.522400 6.990610 6.963827 6.999199 6.783721 31 C 10.020152 10.327413 10.262220 10.451531 10.408345 32 H 5.667129 6.319764 7.009598 6.635772 5.801753 33 H 5.513836 6.104638 5.988973 4.901063 3.914423 34 H 1.081342 2.107931 3.395055 3.852324 3.427163 35 H 3.307281 2.182487 1.088618 2.160071 3.324147 36 H 3.478051 4.396281 4.401359 3.723681 2.718982 37 H 5.620594 6.454106 7.289139 7.668456 7.171269 38 H 7.193126 7.819231 8.373623 8.754074 8.428528 39 H 9.210328 9.666734 9.977631 10.339330 10.163832 40 H 8.327883 8.616931 8.316876 8.281112 8.233457 41 H 5.995862 6.453229 6.283467 6.169629 5.937938 42 H 4.304062 5.235826 5.257136 4.249771 2.949833 43 H 4.681011 5.871121 6.284429 5.534264 4.205250 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102786 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512495 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332618 7.343036 9.050655 9.479272 10.912341 33 H 5.011421 6.459032 8.787383 8.609848 9.786637 34 H 2.953465 3.075172 4.323896 4.700220 6.035529 35 H 4.926035 5.369078 6.841648 6.419979 7.126866 36 H 1.084759 2.125343 4.475127 3.907341 4.938967 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760062 4.148673 6.475675 6.206997 7.351043 43 H 3.057449 4.072793 6.035222 6.085986 7.359067 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926716 13.248395 13.644702 12.777362 11.402825 33 H 11.074531 12.194883 12.175700 11.024129 9.776404 34 H 6.941736 8.218844 8.687015 7.990300 6.669802 35 H 8.193473 9.051871 8.975021 8.017446 7.039171 36 H 6.269789 7.328707 7.303788 6.204594 4.915545 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082522 42 H 8.631316 9.739468 9.746853 8.640138 7.374329 43 H 8.484773 9.690264 9.914094 8.977495 7.664019 31 32 33 34 35 31 C 0.000000 32 H 15.055509 0.000000 33 H 13.462526 4.166214 0.000000 34 H 10.077479 5.610838 6.084721 0.000000 35 H 10.094086 8.033235 6.981922 4.187721 0.000000 36 H 8.617838 6.902243 4.883700 3.962509 5.180002 37 H 6.628637 9.736496 9.759989 5.033674 7.658886 38 H 4.579181 11.773213 11.295943 6.817569 8.522504 39 H 2.673493 14.053226 13.177081 8.986788 9.937721 40 H 2.673744 13.256428 11.197342 8.613196 8.210589 41 H 4.593721 10.783836 8.886289 6.289812 6.408504 42 H 11.049290 5.198523 2.576441 4.789094 6.246650 43 H 11.269319 4.796670 3.546155 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545658 0.000000 38 H 6.633205 2.243272 0.000000 39 H 8.332299 4.693942 2.450941 0.000000 40 H 6.513244 6.336644 4.950816 4.297746 0.000000 41 H 4.096848 4.789743 4.289799 4.949459 2.475537 42 H 2.495790 7.477377 8.881653 10.716341 8.886684 43 H 3.193491 6.906268 8.548561 10.574700 9.391793 41 42 43 41 H 0.000000 42 H 6.535975 0.000000 43 H 7.008028 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200917 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3198567317 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000064 -0.000037 0.000027 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2310. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 907 272. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2310. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2611 604. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000999 0.000000146 -0.000000506 2 9 0.000000718 0.000002004 -0.000000453 3 9 0.000001450 -0.000000204 0.000000617 4 8 -0.000000465 -0.000000168 -0.000000167 5 1 -0.000000481 0.000000099 -0.000000269 6 7 0.000000860 -0.000000257 0.000000650 7 7 -0.000000099 -0.000000224 0.000000136 8 7 0.000000429 -0.000000578 0.000000386 9 7 -0.000000148 -0.000000176 0.000000090 10 7 -0.000000765 -0.000000121 0.000000657 11 6 0.000000461 0.000000147 0.000000070 12 6 0.000000822 -0.000000330 0.000000332 13 6 0.000000337 -0.000000772 0.000000328 14 6 0.000000297 0.000000119 0.000000173 15 6 0.000000336 -0.000000074 0.000000208 16 6 0.000000410 0.000000865 -0.000000231 17 6 0.000000605 0.000001337 -0.000000228 18 6 0.000001243 0.000001417 0.000000100 19 6 0.000001475 0.000000698 0.000000425 20 6 0.000001259 0.000000352 0.000000477 21 6 0.000000011 -0.000000171 0.000000051 22 6 -0.000000417 -0.000000201 -0.000000198 23 6 -0.000001362 0.000000036 -0.000000565 24 6 -0.000000673 -0.000000138 -0.000000301 25 6 -0.000000733 -0.000000236 -0.000000270 26 6 -0.000001235 -0.000000132 -0.000000420 27 6 -0.000001203 -0.000000305 -0.000000487 28 6 -0.000000577 -0.000000199 -0.000000163 29 6 -0.000000171 -0.000000473 0.000000015 30 6 -0.000000209 -0.000000227 0.000000082 31 6 -0.000000532 -0.000000907 -0.000000852 32 1 0.000000150 0.000000219 0.000000034 33 1 0.000001283 -0.000000734 0.000000861 34 1 -0.000000111 0.000000994 -0.000000411 35 1 0.000001563 0.000001522 0.000000059 36 1 0.000000363 -0.000000583 0.000000376 37 1 -0.000001573 0.000000236 -0.000000788 38 1 -0.000001524 0.000000111 -0.000000710 39 1 -0.000001495 -0.000000070 -0.000000648 40 1 0.000000191 -0.000000613 0.000000319 41 1 0.000000117 -0.000000499 0.000000258 42 1 0.000000602 -0.000000876 0.000000612 43 1 -0.000000208 -0.000001033 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002004 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 0.000000841 RMS 0.000000074 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 27 75 DE= 1.23D-11 DEPred=-2.91D-12 R=-4.21D+00 Trust test=-4.21D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -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 --- 0.00058 0.00196 0.00272 0.00331 0.00951 Eigenvalues --- 0.01239 0.01525 0.01548 0.01581 0.01823 Eigenvalues --- 0.01867 0.01955 0.01971 0.02040 0.02115 Eigenvalues --- 0.02134 0.02156 0.02171 0.02186 0.02215 Eigenvalues --- 0.02231 0.02236 0.02251 0.02282 0.02418 Eigenvalues --- 0.02447 0.02535 0.02595 0.02636 0.02825 Eigenvalues --- 0.03044 0.03768 0.04165 0.05310 0.05615 Eigenvalues --- 0.05744 0.05896 0.06548 0.06733 0.07547 Eigenvalues --- 0.07774 0.08544 0.09179 0.10097 0.12573 Eigenvalues --- 0.13049 0.14263 0.15805 0.15892 0.15939 Eigenvalues --- 0.15995 0.16005 0.16013 0.16018 0.16130 Eigenvalues --- 0.16684 0.17712 0.19702 0.20489 0.21217 Eigenvalues --- 0.22003 0.22369 0.22847 0.22904 0.23993 Eigenvalues --- 0.24187 0.24340 0.24374 0.24676 0.24996 Eigenvalues --- 0.25254 0.25853 0.26065 0.27017 0.27970 Eigenvalues --- 0.29255 0.30018 0.30851 0.31863 0.32398 Eigenvalues --- 0.33267 0.34230 0.34406 0.35004 0.35096 Eigenvalues --- 0.35300 0.35355 0.35416 0.35470 0.35477 Eigenvalues --- 0.35526 0.35639 0.35773 0.35826 0.35962 Eigenvalues --- 0.35990 0.36302 0.36852 0.40713 0.42391 Eigenvalues --- 0.42770 0.43754 0.44111 0.46043 0.46445 Eigenvalues --- 0.46971 0.48078 0.48328 0.49208 0.49919 Eigenvalues --- 0.50941 0.51572 0.52219 0.52960 0.53573 Eigenvalues --- 0.54601 0.56415 0.57243 0.59388 0.60856 Eigenvalues --- 0.65073 0.67770 1.34985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.24926266D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30730 0.69270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 0.00000 -0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 -0.00000 0.00000 2.60336 R15 2.18735 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 -0.00000 2.51910 R32 2.79165 0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 -0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 -0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 -0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15127 -0.00000 -0.00000 0.00000 -0.00000 2.15126 A28 1.94635 0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 -0.00000 0.00000 2.08083 A30 2.10300 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 0.00000 2.08275 A33 2.09987 0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 -0.00000 0.00000 2.14696 A47 1.93019 0.00000 -0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 0.00000 2.07429 A61 2.10877 0.00000 -0.00000 0.00000 -0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 -0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 -0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00933 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D5 -0.81309 -0.00000 -0.00001 0.00000 -0.00001 -0.81310 D6 1.73459 -0.00000 -0.00001 0.00000 -0.00001 1.73458 D7 2.95564 -0.00000 -0.00001 0.00000 -0.00001 2.95564 D8 -0.00823 0.00000 -0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 -0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 0.00000 -3.12968 D19 0.00972 0.00000 0.00000 -0.00000 0.00000 0.00973 D20 -0.87137 0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 -0.00000 0.00000 -3.02773 D22 1.18529 -0.00000 0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 0.00000 -0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 0.00000 -0.00000 0.00000 -0.00000 0.09529 D25 -1.97488 -0.00000 -0.00000 0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 0.00000 1.14929 D31 -1.35165 0.00000 0.00000 -0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 -0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 0.00000 -0.92431 D37 2.85794 0.00000 0.00000 -0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 -0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00001 0.00000 -0.00001 -0.03863 D40 -2.56382 -0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45078 -0.00000 -0.00001 0.00000 -0.00001 2.45077 D42 -0.07442 -0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 0.00001 -0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00001 -0.00000 0.00000 -2.36107 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 -0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 0.00000 0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 0.00000 -0.00000 0.00000 2.31373 D62 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09331 -0.00000 -0.00003 -0.00000 -0.00004 -0.09335 D76 3.02135 -0.00000 -0.00003 -0.00000 -0.00003 3.02132 D77 1.24516 -0.00000 -0.00003 -0.00000 -0.00003 1.24513 D78 -1.92336 -0.00000 -0.00003 -0.00000 -0.00003 -1.92339 D79 -2.68964 -0.00000 -0.00003 -0.00000 -0.00003 -2.68967 D80 0.42503 -0.00000 -0.00003 -0.00000 -0.00003 0.42500 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 0.00000 -0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13936 0.00000 0.00003 -0.00000 0.00003 -3.13933 D86 0.00222 0.00000 0.00003 -0.00000 0.00003 0.00225 D87 0.00168 0.00000 0.00003 -0.00000 0.00003 0.00171 D88 -3.13992 0.00000 0.00003 -0.00000 0.00003 -3.13989 D89 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D96 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14100 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000032 0.000004 NO Predicted change in Energy=-1.844580D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728833 5.277937 7.316782 2 9 0 -1.125669 7.880290 3.771349 3 9 0 3.832352 9.717976 3.954472 4 8 0 3.138750 5.678179 4.877473 5 1 0 3.377175 5.429822 3.958313 6 7 0 5.322749 7.403091 0.970488 7 7 0 4.498337 5.999974 2.520864 8 7 0 4.998410 7.112434 3.111069 9 7 0 2.015981 7.547909 8.471431 10 7 0 -0.444525 9.372455 15.439518 11 6 0 4.713158 6.224587 1.238934 12 6 0 5.480128 7.934860 2.169665 13 6 0 4.933345 7.261407 4.555594 14 6 0 3.529274 6.988489 5.058574 15 6 0 2.380139 8.044999 4.919163 16 6 0 1.043544 7.521085 4.564345 17 6 0 0.089429 8.349148 4.105249 18 6 0 0.282125 9.779882 4.196161 19 6 0 1.557706 10.217344 4.183353 20 6 0 2.589027 9.396519 4.382464 21 6 0 3.037533 7.616468 6.290597 22 6 0 2.288283 6.928982 7.362203 23 6 0 1.086608 5.483354 8.893703 24 6 0 1.331601 6.744134 9.356560 25 6 0 0.942201 7.293467 10.668430 26 6 0 0.248410 6.521614 11.607182 27 6 0 -0.110386 7.050914 12.833826 28 6 0 0.222782 8.373314 13.143688 29 6 0 0.915667 9.154588 12.215059 30 6 0 1.269348 8.614581 10.990500 31 6 0 -0.146535 8.926227 14.413903 32 1 0 4.420088 5.514094 0.479350 33 1 0 5.925472 8.891645 2.398545 34 1 0 0.837038 6.467181 4.690615 35 1 0 -0.579612 10.399855 4.437263 36 1 0 3.644133 8.421710 6.691001 37 1 0 0.575978 4.668844 9.384839 38 1 0 -0.017444 5.494993 11.384239 39 1 0 -0.647643 6.444912 13.553943 40 1 0 1.173711 10.179446 12.455512 41 1 0 1.805976 9.213380 10.265709 42 1 0 5.276775 8.258781 4.810333 43 1 0 5.594747 6.525122 5.018738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243140 0.000000 3 F 5.953475 5.290803 0.000000 4 O 2.845749 4.925248 4.201544 0.000000 5 H 3.744250 5.129849 4.312247 0.981520 0.000000 6 N 7.596575 7.046604 4.060066 4.796843 4.075064 7 N 5.585008 6.060424 4.040088 2.739641 1.910062 8 N 5.634140 6.207247 2.976553 2.938640 2.485439 9 N 2.562897 5.663145 5.330226 4.203931 5.167917 10 N 9.352401 11.782898 12.260397 11.749227 12.726657 11 C 6.836854 6.576197 4.511511 4.002035 3.132336 12 C 6.901034 6.797420 3.013338 4.231652 3.727854 13 C 4.671960 6.140823 2.758308 2.414702 2.476512 14 C 3.356647 4.911288 2.959898 1.379209 1.913936 15 C 3.718791 3.692600 2.416279 2.485773 2.959133 16 C 3.616247 2.337382 3.602184 2.807889 3.191628 17 C 4.736446 1.344537 3.988220 4.126592 4.399242 18 C 5.665576 2.402249 3.558983 5.044647 5.344056 19 C 5.851957 3.582187 2.340037 4.856492 5.126546 20 C 5.129607 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873239 3.241227 2.400860 3.215016 22 C 1.743845 5.045224 4.666398 2.908898 3.875517 23 C 1.715031 6.072724 7.061667 4.514349 5.441290 24 C 2.543270 6.206739 6.654326 4.946137 5.920546 25 C 3.989323 7.224277 7.701198 6.400717 7.377530 26 C 4.705945 8.070587 9.034675 7.372546 8.335849 27 C 6.079799 9.156809 10.074787 8.703151 9.672939 28 C 6.767746 9.481674 9.963875 9.170438 10.148175 29 C 6.299427 8.779928 8.778482 8.418295 9.386520 30 C 4.984027 7.641429 7.569159 7.034644 8.002329 31 C 8.197326 10.738559 11.218650 10.596529 11.574141 32 H 7.351809 6.869611 5.485849 4.583911 3.632899 33 H 7.406734 7.254378 2.735851 4.923135 4.572845 34 H 3.017674 2.587304 4.481237 2.440352 2.839838 35 H 6.313050 2.662673 4.490376 6.026129 6.370776 36 H 3.734070 5.618586 3.033863 3.327350 4.060818 37 H 2.444776 6.687321 8.098555 5.282320 6.154102 38 H 4.431795 8.054434 9.373151 7.234164 8.165296 39 H 6.775813 9.898887 11.087522 9.497672 10.454935 40 H 7.123166 9.272969 8.919025 9.030474 9.980810 41 H 4.918316 7.249026 6.647746 6.580806 7.521118 42 H 5.268359 6.497232 2.224434 3.351889 3.512467 43 H 4.667094 6.968245 3.799080 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198770 6.630795 6.149634 0.000000 10 N 15.700085 14.237174 13.664695 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201548 14.603328 13 C 3.608974 2.433222 1.453643 4.891510 12.322249 14 C 4.483402 2.890712 2.442641 3.774996 11.368305 15 C 4.966189 3.797464 3.315754 3.605317 10.973547 16 C 5.589394 4.292458 4.233199 4.026372 11.131545 17 C 6.173280 5.240932 5.159065 4.839125 11.392888 18 C 6.439098 5.905148 5.525943 5.125026 11.274178 19 C 5.693687 5.403461 4.756964 5.071834 11.464031 20 C 4.805057 4.318280 3.555084 4.523868 11.465664 21 C 5.794075 4.354066 3.769415 2.409212 9.945399 22 C 7.091318 5.402403 5.044857 1.299078 8.870277 23 C 9.187362 7.247059 7.169027 2.303136 7.766413 24 C 9.310731 7.570254 7.251710 1.377638 6.860398 25 C 10.641960 8.983433 8.579004 2.458567 5.385952 26 C 11.818003 10.044659 9.751692 3.743064 4.826412 27 C 13.053037 11.344690 10.983423 4.878415 3.505828 28 C 13.233964 11.694336 11.182570 5.072164 2.591219 29 C 12.203708 10.805764 10.184391 4.219818 3.506383 30 C 10.876507 9.433837 8.845777 2.835659 4.827576 31 C 14.593095 13.098938 12.550472 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590081 16.197470 33 H 2.149049 3.226985 2.129020 7.346406 14.521536 34 H 5.902277 4.281497 4.497592 4.105174 11.208119 35 H 7.472415 6.986925 6.609104 5.580789 11.050946 36 H 6.048108 4.897399 4.045267 2.565995 9.703483 37 H 10.040381 8.016917 8.055385 3.346183 7.734631 38 H 11.857685 9.960256 9.809192 4.102894 5.626935 39 H 13.960910 12.182278 11.890210 5.843237 3.488146 40 H 12.523116 11.279111 10.552416 4.848434 3.489157 41 H 10.101780 8.806668 8.111379 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953963 12.122422 43 H 4.151282 2.777997 2.083207 5.076883 12.376298 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722390 4.145094 2.695377 1.567214 0.000000 16 C 5.119114 5.058556 3.898469 2.589744 1.478807 17 C 5.840239 5.742627 4.984929 3.820047 2.449963 18 C 6.404636 5.876226 5.301486 4.368021 2.816774 19 C 5.879505 4.964884 4.502340 3.883117 2.436574 20 C 4.945186 3.923187 3.175611 2.672040 1.469110 21 C 5.501305 4.801014 2.594304 1.467668 1.580075 22 C 6.623490 6.177550 3.870906 2.617309 2.687448 23 C 8.502751 8.397952 6.064491 4.789600 4.902266 24 C 8.809127 8.383292 6.024070 4.833443 4.741538 25 C 10.211661 9.655733 7.300481 6.185180 5.973821 26 C 11.292598 10.882779 8.498283 7.339367 7.182936 27 C 12.585345 12.073092 9.696013 8.585195 8.356603 28 C 12.903630 12.176252 9.858048 8.844190 8.509100 29 C 11.978362 11.100991 8.853998 7.920745 7.523693 30 C 10.614374 9.797950 7.527548 6.552800 6.198339 31 C 14.300185 13.511607 11.214414 10.236630 9.864620 32 H 1.080583 3.137030 4.464561 4.892513 5.502619 33 H 3.150809 1.079886 2.880078 4.054567 4.431671 34 H 5.195889 5.483389 4.174776 2.766820 2.218762 35 H 7.461607 6.923775 6.344806 5.376467 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267813 9.315379 7.002117 5.728812 5.881809 38 H 11.217759 11.003846 8.617478 7.404308 7.351744 39 H 13.433025 13.014273 10.619999 9.482268 9.289088 40 H 12.408876 11.374623 9.222717 8.393186 7.925142 41 H 9.943201 8.982201 6.796767 5.918965 5.502756 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639135 3.742176 4.081580 3.659907 2.647775 22 C 3.118969 4.178466 4.709153 4.631647 3.880468 23 C 4.785137 5.668900 6.416716 6.694773 6.158035 24 C 4.863328 5.629860 6.078395 6.235093 5.775630 25 C 6.109168 6.702017 6.964785 7.140317 6.829951 26 C 7.157704 7.722963 8.095720 8.395589 8.120352 27 C 8.362830 8.826856 9.067006 9.361596 9.176830 28 C 8.660547 9.039455 9.057605 9.245002 9.132639 29 C 7.824200 8.191484 8.068153 8.127113 8.013002 30 C 6.522437 6.990661 6.963877 6.999232 6.783739 31 C 10.020205 10.327490 10.262297 10.451582 10.408373 32 H 5.667120 6.319754 7.009591 6.635769 5.801751 33 H 5.513832 6.104632 5.988969 4.901061 3.914422 34 H 1.081342 2.107930 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396282 4.401358 3.723678 2.718979 37 H 5.620592 6.454102 7.289132 7.668448 7.171264 38 H 7.193170 7.819291 8.373678 8.754110 8.428549 39 H 9.210381 9.666809 9.977704 10.339378 10.163859 40 H 8.327925 8.616991 8.316938 8.281153 8.233480 41 H 5.995891 6.453270 6.283507 6.169654 5.937952 42 H 4.304062 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702905 4.228453 32 H 6.332617 7.343036 9.050656 9.479273 10.912343 33 H 5.011421 6.459032 8.787384 8.609845 9.786632 34 H 2.953470 3.075184 4.323905 4.700249 6.035569 35 H 4.926036 5.369083 6.841647 6.420010 7.126922 36 H 1.084759 2.125342 4.475127 3.907336 4.938958 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206991 7.351031 43 H 3.057451 4.072792 6.035226 6.085975 7.359046 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248400 13.644705 12.777364 11.402827 33 H 11.074524 12.194875 12.175690 11.024120 9.776397 34 H 6.941783 8.218896 8.687065 7.990344 6.669840 35 H 8.193541 9.051953 8.975107 8.017522 7.039231 36 H 6.269779 7.328696 7.303776 6.204583 4.915536 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631301 9.739450 9.746833 8.640121 7.374315 43 H 8.484747 9.690232 9.914062 8.977467 7.663997 31 32 33 34 35 31 C 0.000000 32 H 15.055513 0.000000 33 H 13.462515 4.166214 0.000000 34 H 10.077532 5.610827 6.084716 0.000000 35 H 10.094181 8.033228 6.981918 4.187721 0.000000 36 H 8.617825 6.902243 4.883700 3.962513 5.180001 37 H 6.628637 9.736497 9.759991 5.033678 7.658877 38 H 4.579181 11.773218 11.295937 6.817616 8.522569 39 H 2.673493 14.053231 13.177072 8.986843 9.937809 40 H 2.673744 13.256430 11.197332 8.613239 8.210666 41 H 4.593721 10.783836 8.886283 6.289843 6.408552 42 H 11.049268 5.198523 2.576441 4.789095 6.246651 43 H 11.269284 4.796670 3.546155 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633196 2.243272 0.000000 39 H 8.332288 4.693942 2.450941 0.000000 40 H 6.513233 6.336644 4.950816 4.297746 0.000000 41 H 4.096839 4.789742 4.289799 4.949459 2.475537 42 H 2.495792 7.477382 8.881639 10.716321 8.886666 43 H 3.193494 6.906276 8.548535 10.574667 9.391765 41 42 43 41 H 0.000000 42 H 6.535964 0.000000 43 H 7.008011 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200904 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3190830624 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000046 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 4.55D-15 for 2330 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2462 1662. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000938 0.000000003 -0.000000450 2 9 0.000000775 0.000001990 -0.000000376 3 9 0.000001280 -0.000000188 0.000000662 4 8 -0.000000479 -0.000000063 -0.000000248 5 1 -0.000000444 0.000000064 -0.000000170 6 7 0.000000832 -0.000000163 0.000000350 7 7 0.000000096 -0.000000017 0.000000120 8 7 0.000000397 -0.000000550 0.000000305 9 7 -0.000000466 -0.000000187 -0.000000012 10 7 -0.000000648 -0.000000544 -0.000000242 11 6 0.000000266 -0.000000046 0.000000194 12 6 0.000000902 -0.000000553 0.000000760 13 6 0.000000291 -0.000000703 0.000000288 14 6 0.000000095 -0.000000290 0.000000084 15 6 0.000000706 0.000000389 0.000000085 16 6 0.000000259 0.000000881 -0.000000256 17 6 0.000000473 0.000001479 -0.000000259 18 6 0.000001420 0.000001200 0.000000170 19 6 0.000001572 0.000000690 0.000000428 20 6 0.000001081 0.000000437 0.000000284 21 6 0.000000140 -0.000000248 0.000000162 22 6 -0.000000354 -0.000000149 -0.000000036 23 6 -0.000001108 0.000000110 -0.000000509 24 6 -0.000000732 -0.000000104 -0.000000329 25 6 -0.000000696 -0.000000206 -0.000000250 26 6 -0.000001152 -0.000000061 -0.000000571 27 6 -0.000001239 -0.000000327 -0.000000527 28 6 -0.000000652 -0.000000395 -0.000000291 29 6 -0.000000094 -0.000000372 -0.000000043 30 6 -0.000000187 -0.000000466 0.000000022 31 6 -0.000000705 -0.000000263 0.000000321 32 1 0.000000127 0.000000269 -0.000000054 33 1 0.000001274 -0.000000704 0.000000825 34 1 -0.000000128 0.000000852 -0.000000393 35 1 0.000001555 0.000001581 0.000000101 36 1 0.000000391 -0.000000553 0.000000401 37 1 -0.000001560 0.000000202 -0.000000800 38 1 -0.000001584 0.000000091 -0.000000722 39 1 -0.000001577 -0.000000055 -0.000000640 40 1 0.000000194 -0.000000595 0.000000353 41 1 0.000000168 -0.000000489 0.000000280 42 1 0.000000612 -0.000000893 0.000000627 43 1 -0.000000163 -0.000001057 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001990 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 0.000000352 RMS 0.000000089 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 27 76 DE= 2.55D-11 DEPred=-1.84D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -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 --- 0.00056 0.00151 0.00220 0.00362 0.00941 Eigenvalues --- 0.01194 0.01514 0.01535 0.01596 0.01822 Eigenvalues --- 0.01867 0.01954 0.01983 0.02032 0.02115 Eigenvalues --- 0.02134 0.02170 0.02188 0.02198 0.02216 Eigenvalues --- 0.02232 0.02238 0.02249 0.02288 0.02416 Eigenvalues --- 0.02440 0.02536 0.02592 0.02636 0.02869 Eigenvalues --- 0.03062 0.03761 0.04366 0.05358 0.05624 Eigenvalues --- 0.05775 0.05912 0.06586 0.06741 0.07542 Eigenvalues --- 0.07705 0.08535 0.09207 0.10133 0.12501 Eigenvalues --- 0.13085 0.14572 0.15759 0.15889 0.15943 Eigenvalues --- 0.15998 0.16006 0.16014 0.16019 0.16123 Eigenvalues --- 0.16594 0.17812 0.19842 0.20522 0.21221 Eigenvalues --- 0.22000 0.22417 0.22897 0.22911 0.23999 Eigenvalues --- 0.24173 0.24292 0.24388 0.24590 0.24997 Eigenvalues --- 0.25255 0.25886 0.26093 0.27056 0.27906 Eigenvalues --- 0.29314 0.30035 0.30808 0.31902 0.32501 Eigenvalues --- 0.33258 0.34260 0.34407 0.35008 0.35090 Eigenvalues --- 0.35319 0.35356 0.35418 0.35472 0.35473 Eigenvalues --- 0.35520 0.35627 0.35788 0.35827 0.35954 Eigenvalues --- 0.35990 0.36298 0.36906 0.40702 0.42296 Eigenvalues --- 0.42771 0.43771 0.44126 0.46051 0.46460 Eigenvalues --- 0.46968 0.48061 0.48390 0.49119 0.49921 Eigenvalues --- 0.51026 0.51377 0.52314 0.53079 0.53530 Eigenvalues --- 0.54656 0.56420 0.57106 0.59285 0.60786 Eigenvalues --- 0.65066 0.67856 1.36067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.77186331D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37149 0.62851 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 0.00000 2.06497 R21 2.96161 0.00000 0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 -0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 -0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10300 A31 2.10047 -0.00000 -0.00000 0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 0.00000 -0.00000 2.17257 A40 2.13013 0.00000 -0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 0.00000 2.05395 A42 2.11432 0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 -0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 -0.00000 0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 -0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 -0.00000 0.00000 -0.00000 0.00934 D2 3.12548 0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 -0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 -0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00972 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 -0.00000 0.00001 0.00001 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00001 1.18530 D23 2.25164 0.00000 0.00000 0.00001 0.00001 2.25165 D24 0.09529 0.00000 0.00000 0.00001 0.00001 0.09530 D25 -1.97488 -0.00000 0.00000 0.00001 0.00001 -1.97487 D26 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 0.00000 0.00000 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 -0.00000 -1.35165 D32 -2.66014 0.00000 -0.00000 0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 -0.00000 2.85794 D38 1.54945 0.00000 -0.00000 0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03862 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 0.00000 0.00001 2.45078 D42 -0.07442 -0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 -0.00000 -0.00001 0.10018 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36107 -0.00000 -0.00000 -0.00000 -0.00001 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 0.00001 0.00000 0.03502 D54 3.04466 0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 -0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 -0.00000 0.00001 0.00001 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07712 D59 -0.21352 0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56587 D61 2.31373 0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 -0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 -0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 -0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 0.00000 -0.24084 D75 -0.09335 0.00000 0.00002 0.00001 0.00003 -0.09331 D76 3.02132 0.00000 0.00002 0.00001 0.00003 3.02135 D77 1.24513 0.00000 0.00002 0.00001 0.00003 1.24516 D78 -1.92339 0.00000 0.00002 0.00001 0.00003 -1.92336 D79 -2.68967 0.00000 0.00002 0.00001 0.00003 -2.68964 D80 0.42500 0.00000 0.00002 0.00001 0.00003 0.42502 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 0.00000 -0.00000 0.00000 0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13933 -0.00000 -0.00002 0.00001 -0.00001 -3.13934 D86 0.00225 -0.00000 -0.00002 0.00001 -0.00001 0.00224 D87 0.00171 -0.00000 -0.00002 0.00001 -0.00001 0.00170 D88 -3.13989 -0.00000 -0.00002 0.00001 -0.00001 -3.13990 D89 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 -0.00000 0.00000 0.00000 0.00051 D91 0.00021 0.00000 -0.00000 0.00000 0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 D100 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 0.00000 0.00000 -0.00000 0.00000 3.14150 D104 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000033 0.000004 NO Predicted change in Energy=-4.426574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728891 5.277915 7.316800 2 9 0 -1.125673 7.880313 3.771417 3 9 0 3.832361 9.717970 3.954469 4 8 0 3.138753 5.678174 4.877465 5 1 0 3.377167 5.429821 3.958302 6 7 0 5.322723 7.403095 0.970467 7 7 0 4.498312 5.999977 2.520844 8 7 0 4.998400 7.112430 3.111050 9 7 0 2.015998 7.547902 8.471431 10 7 0 -0.444599 9.372480 15.439478 11 6 0 4.713123 6.224596 1.238913 12 6 0 5.480118 7.934856 2.169645 13 6 0 4.933351 7.261396 4.555576 14 6 0 3.529285 6.988481 5.058570 15 6 0 2.380155 8.044998 4.919177 16 6 0 1.043551 7.521092 4.564377 17 6 0 0.089433 8.349162 4.105300 18 6 0 0.282138 9.779895 4.196216 19 6 0 1.557721 10.217349 4.183389 20 6 0 2.589041 9.396519 4.382480 21 6 0 3.037561 7.616457 6.290602 22 6 0 2.288315 6.928970 7.362210 23 6 0 1.086655 5.483336 8.893717 24 6 0 1.331625 6.744124 9.356564 25 6 0 0.942207 7.293464 10.668425 26 6 0 0.248412 6.521612 11.607176 27 6 0 -0.110404 7.050919 12.833811 28 6 0 0.222748 8.373325 13.143665 29 6 0 0.915636 9.154598 12.215038 30 6 0 1.269337 8.614583 10.990488 31 6 0 -0.146591 8.926246 14.413871 32 1 0 4.420039 5.514109 0.479327 33 1 0 5.925472 8.891635 2.398526 34 1 0 0.837041 6.467189 4.690645 35 1 0 -0.579591 10.399872 4.437336 36 1 0 3.644169 8.421693 6.691004 37 1 0 0.576036 4.668822 9.384857 38 1 0 -0.017430 5.494987 11.384238 39 1 0 -0.647663 6.444918 13.553926 40 1 0 1.173667 10.179461 12.455485 41 1 0 1.805967 9.213382 10.265697 42 1 0 5.276788 8.258767 4.810317 43 1 0 5.594756 6.525107 5.018709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243162 0.000000 3 F 5.953482 5.290803 0.000000 4 O 2.845747 4.925250 4.201544 0.000000 5 H 3.744249 5.129854 4.312243 0.981520 0.000000 6 N 7.596576 7.046621 4.060061 4.796844 4.075065 7 N 5.585004 6.060429 4.040080 2.739639 1.910060 8 N 5.634135 6.207254 2.976549 2.938639 2.485439 9 N 2.562897 5.663101 5.330227 4.203933 5.167919 10 N 9.352401 11.782786 12.260391 11.749231 12.726660 11 C 6.836853 6.576208 4.511502 4.002035 3.132335 12 C 6.901032 6.797435 3.013336 4.231654 3.727854 13 C 4.671951 6.140825 2.758309 2.414702 2.476512 14 C 3.356644 4.911289 2.959900 1.379209 1.913936 15 C 3.718802 3.692601 2.416279 2.485773 2.959133 16 C 3.616264 2.337382 3.602184 2.807890 3.191631 17 C 4.736466 1.344537 3.988220 4.126594 4.399246 18 C 5.665594 2.402249 3.558983 5.044647 5.344058 19 C 5.851971 3.582187 2.340037 4.856492 5.126546 20 C 5.129618 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873235 3.241232 2.400861 3.215017 22 C 1.743846 5.045211 4.666402 2.908899 3.875518 23 C 1.715030 6.072713 7.061671 4.514349 5.441289 24 C 2.543270 6.206698 6.654328 4.946139 5.920547 25 C 3.989323 7.224212 7.701197 6.400719 7.377531 26 C 4.705945 8.070519 9.034673 7.372548 8.335850 27 C 6.079799 9.156726 10.074784 8.703154 9.672940 28 C 6.767746 9.481579 9.963871 9.170441 10.148176 29 C 6.299427 8.779833 8.778478 8.418298 9.386522 30 C 4.984027 7.641348 7.569156 7.034647 8.002331 31 C 8.197327 10.738454 11.218645 10.596532 11.574143 32 H 7.351810 6.869622 5.485839 4.583910 3.632898 33 H 7.406733 7.254395 2.735855 4.923137 4.572846 34 H 3.017691 2.587305 4.481236 2.440353 2.839841 35 H 6.313069 2.662674 4.490376 6.026129 6.370779 36 H 3.734066 5.618582 3.033871 3.327351 4.060819 37 H 2.444776 6.687316 8.098560 5.282319 6.154101 38 H 4.431794 8.054379 9.373150 7.234164 8.165296 39 H 6.775813 9.898804 11.087519 9.497674 10.454936 40 H 7.123166 9.272867 8.919019 9.030478 9.980812 41 H 4.918316 7.248949 6.647743 6.580810 7.521120 42 H 5.268350 6.497233 2.224437 3.351889 3.512467 43 H 4.667078 6.968248 3.799081 2.601767 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198772 6.630795 6.149638 0.000000 10 N 15.700088 14.237179 13.664707 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197962 1.339656 7.201553 14.603339 13 C 3.608974 2.433222 1.453643 4.891519 12.322271 14 C 4.483404 2.890710 2.442641 3.774998 11.368309 15 C 4.966192 3.797460 3.315753 3.605304 10.973521 16 C 5.589403 4.292458 4.233202 4.026344 11.131489 17 C 6.173293 5.240934 5.159070 4.839087 11.392802 18 C 6.439109 5.905148 5.525946 5.124990 11.274088 19 C 5.693693 5.403458 4.756964 5.071810 11.463970 20 C 4.805059 4.318275 3.555082 4.523856 11.465633 21 C 5.794077 4.354064 3.769415 2.409212 9.945400 22 C 7.091319 5.402402 5.044857 1.299078 8.870277 23 C 9.187363 7.247057 7.169026 2.303136 7.766413 24 C 9.310732 7.570253 7.251713 1.377638 6.860399 25 C 10.641961 8.983434 8.579010 2.458567 5.385952 26 C 11.818004 10.044659 9.751698 3.743064 4.826412 27 C 13.053039 11.344692 10.983431 4.878415 3.505829 28 C 13.233966 11.694339 11.182580 5.072164 2.591219 29 C 12.203711 10.805767 10.184401 4.219818 3.506383 30 C 10.876510 9.433839 8.845786 2.835659 4.827577 31 C 14.593098 13.098942 12.550483 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197464 33 H 2.149049 3.226985 2.129020 7.346413 14.521551 34 H 5.902286 4.281499 4.497596 4.105146 11.208065 35 H 7.472427 6.986925 6.609107 5.580747 11.050832 36 H 6.048109 4.897397 4.045266 2.566003 9.703495 37 H 10.040381 8.016914 8.055383 3.346183 7.734631 38 H 11.857686 9.960256 9.809195 4.102893 5.626936 39 H 13.960912 12.182280 11.890217 5.843237 3.488146 40 H 12.523119 11.279115 10.552428 4.848434 3.489157 41 H 10.101783 8.806671 8.111388 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953972 12.122446 43 H 4.151281 2.777999 2.083207 5.076899 12.376339 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538733 0.000000 14 C 4.071213 3.612099 1.516208 0.000000 15 C 4.722389 4.145098 2.695376 1.567214 0.000000 16 C 5.119119 5.058564 3.898470 2.589745 1.478807 17 C 5.840246 5.742639 4.984931 3.820047 2.449963 18 C 6.404641 5.876236 5.301487 4.368021 2.816774 19 C 5.879506 4.964891 4.502340 3.883117 2.436574 20 C 4.945183 3.923191 3.175611 2.672041 1.469111 21 C 5.501305 4.801016 2.594303 1.467668 1.580075 22 C 6.623489 6.177552 3.870907 2.617309 2.687445 23 C 8.502750 8.397952 6.064490 4.789599 4.902266 24 C 8.809126 8.383296 6.024076 4.833444 4.741528 25 C 10.211660 9.655739 7.300493 6.185182 5.973805 26 C 11.292597 10.882784 8.498294 7.339369 7.182921 27 C 12.585344 12.073099 9.696027 8.585197 8.356584 28 C 12.903629 12.176261 9.858066 8.844193 8.509078 29 C 11.978362 11.100999 8.854017 7.920749 7.523670 30 C 10.614373 9.797958 7.527564 6.552803 6.198319 31 C 14.300184 13.511617 11.214434 10.236633 9.864596 32 H 1.080583 3.137030 4.464561 4.892512 5.502617 33 H 3.150809 1.079886 2.880078 4.054571 4.431677 34 H 5.195894 5.483398 4.174777 2.766820 2.218763 35 H 7.461613 6.923785 6.344805 5.376466 3.812833 36 H 5.974546 4.904121 2.751060 2.175347 2.208846 37 H 9.267812 9.315379 7.002114 5.728810 5.881811 38 H 11.217757 11.003850 8.617486 7.404309 7.351733 39 H 13.433024 13.014280 10.620013 9.482270 9.289070 40 H 12.408876 11.374633 9.222738 8.393190 7.925117 41 H 9.943201 8.982209 6.796784 5.918968 5.502735 42 H 4.148554 2.668222 1.085169 2.174632 2.906550 43 H 3.892871 3.180833 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639133 3.742173 4.081577 3.659906 2.647776 22 C 3.118961 4.178455 4.709144 4.631642 3.880467 23 C 4.785132 5.668893 6.416711 6.694771 6.158036 24 C 4.863304 5.629827 6.078365 6.235074 5.775621 25 C 6.109132 6.701965 6.964734 7.140284 6.829935 26 C 7.157669 7.722910 8.095670 8.395556 8.120336 27 C 8.362787 8.826792 9.066942 9.361555 9.176809 28 C 8.660497 9.039380 9.057528 9.244951 9.132614 29 C 7.824150 8.191409 8.068074 8.127059 8.012975 30 C 6.522393 6.990596 6.963809 6.999186 6.783716 31 C 10.020152 10.327408 10.262212 10.451525 10.408345 32 H 5.667123 6.319760 7.009595 6.635768 5.801747 33 H 5.513842 6.104647 5.988983 4.901072 3.914429 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307280 2.182487 1.088617 2.160071 3.324147 36 H 3.478052 4.396280 4.401355 3.723678 2.718982 37 H 5.620591 6.454100 7.289132 7.668450 7.171268 38 H 7.193142 7.819250 8.373639 8.754086 8.428538 39 H 9.210339 9.666746 9.977642 10.339338 10.163839 40 H 8.327872 8.616910 8.316850 8.281093 8.233449 41 H 5.995847 6.453205 6.283438 6.169607 5.937928 42 H 4.304062 5.235826 5.257135 4.249769 2.949832 43 H 4.681012 5.871122 6.284429 5.534262 4.205248 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102786 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228454 32 H 6.332616 7.343035 9.050654 9.479271 10.912339 33 H 5.011424 6.459035 8.787386 8.609851 9.786640 34 H 2.953466 3.075174 4.323897 4.700224 6.035532 35 H 4.926031 5.369072 6.841639 6.419972 7.126858 36 H 1.084759 2.125343 4.475127 3.907341 4.938966 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760063 4.148674 6.475676 6.206998 7.351044 43 H 3.057450 4.072794 6.035225 6.085987 7.359068 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926716 13.248395 13.644700 12.777359 11.402823 33 H 11.074532 12.194885 12.175703 11.024133 9.776409 34 H 6.941746 8.218853 8.687017 7.990296 6.669798 35 H 8.193478 9.051873 8.975010 8.017422 7.039147 36 H 6.269786 7.328705 7.303787 6.204595 4.915547 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082522 42 H 8.631313 9.739466 9.746853 8.640142 7.374333 43 H 8.484768 9.690260 9.914096 8.977502 7.664026 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462529 4.166214 0.000000 34 H 10.077481 5.610832 6.084725 0.000000 35 H 10.094073 8.033232 6.981932 4.187721 0.000000 36 H 8.617837 6.902242 4.883703 3.962510 5.179996 37 H 6.628637 9.736495 9.759992 5.033674 7.658875 38 H 4.579181 11.773214 11.295943 6.817586 8.522521 39 H 2.673493 14.053226 13.177082 8.986801 9.937731 40 H 2.673744 13.256425 11.197347 8.613188 8.210554 41 H 4.593722 10.783832 8.886295 6.289801 6.408466 42 H 11.049291 5.198523 2.576441 4.789094 6.246649 43 H 11.269321 4.796672 3.546152 4.769363 7.312616 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633201 2.243272 0.000000 39 H 8.332297 4.693942 2.450941 0.000000 40 H 6.513246 6.336644 4.950816 4.297747 0.000000 41 H 4.096852 4.789742 4.289798 4.949459 2.475537 42 H 2.495791 7.477379 8.881647 10.716337 8.886690 43 H 3.193493 6.906272 8.548551 10.574694 9.391803 41 42 43 41 H 0.000000 42 H 6.535982 0.000000 43 H 7.008040 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200919 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3200183706 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000033 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1766. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1679 174. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1766. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2754 1236. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001019 0.000000206 -0.000000522 2 9 0.000000563 0.000001939 -0.000000513 3 9 0.000001459 -0.000000103 0.000000632 4 8 -0.000000487 -0.000000034 -0.000000090 5 1 -0.000000426 0.000000057 -0.000000280 6 7 0.000000843 -0.000000271 0.000000647 7 7 -0.000000017 -0.000000286 0.000000055 8 7 0.000000486 -0.000000473 0.000000452 9 7 -0.000000185 -0.000000238 -0.000000045 10 7 -0.000000609 -0.000000459 0.000000044 11 6 0.000000406 0.000000111 0.000000033 12 6 0.000000851 -0.000000369 0.000000351 13 6 0.000000215 -0.000000735 0.000000415 14 6 0.000000138 -0.000000033 0.000000168 15 6 0.000000276 0.000000048 0.000000127 16 6 0.000000420 0.000000900 -0.000000188 17 6 0.000000895 0.000001351 -0.000000115 18 6 0.000001289 0.000001309 0.000000082 19 6 0.000001453 0.000000818 0.000000388 20 6 0.000001141 0.000000193 0.000000493 21 6 0.000000060 -0.000000223 0.000000048 22 6 -0.000000333 -0.000000169 -0.000000140 23 6 -0.000001273 0.000000021 -0.000000553 24 6 -0.000000713 -0.000000100 -0.000000277 25 6 -0.000000745 -0.000000211 -0.000000243 26 6 -0.000001209 -0.000000076 -0.000000452 27 6 -0.000001149 -0.000000220 -0.000000495 28 6 -0.000000620 -0.000000318 -0.000000177 29 6 -0.000000186 -0.000000499 0.000000059 30 6 -0.000000228 -0.000000308 0.000000078 31 6 -0.000000642 -0.000000494 -0.000000243 32 1 0.000000170 0.000000244 0.000000013 33 1 0.000001259 -0.000000746 0.000000844 34 1 -0.000000105 0.000001034 -0.000000419 35 1 0.000001545 0.000001574 0.000000060 36 1 0.000000368 -0.000000585 0.000000383 37 1 -0.000001598 0.000000197 -0.000000778 38 1 -0.000001567 0.000000076 -0.000000728 39 1 -0.000001516 -0.000000069 -0.000000648 40 1 0.000000202 -0.000000613 0.000000333 41 1 0.000000132 -0.000000481 0.000000251 42 1 0.000000622 -0.000000898 0.000000613 43 1 -0.000000166 -0.000001066 0.000000336 ------------------------------------------------------------------- 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 0.000000161 RMS 0.000000044 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 27 77 DE= 1.73D-11 DEPred=-4.43D-11 R=-3.90D-01 Trust test=-3.90D-01 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -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 --- 0.00071 0.00213 0.00305 0.00348 0.00941 Eigenvalues --- 0.01223 0.01522 0.01539 0.01601 0.01822 Eigenvalues --- 0.01867 0.01955 0.01981 0.02032 0.02116 Eigenvalues --- 0.02136 0.02164 0.02172 0.02187 0.02216 Eigenvalues --- 0.02231 0.02237 0.02252 0.02288 0.02422 Eigenvalues --- 0.02444 0.02535 0.02595 0.02637 0.02855 Eigenvalues --- 0.03080 0.03713 0.04163 0.05371 0.05627 Eigenvalues --- 0.05802 0.05869 0.06558 0.06741 0.07550 Eigenvalues --- 0.07745 0.08541 0.09175 0.10237 0.12694 Eigenvalues --- 0.13081 0.14348 0.15807 0.15892 0.15944 Eigenvalues --- 0.15999 0.16005 0.16013 0.16018 0.16132 Eigenvalues --- 0.16741 0.17698 0.19891 0.20517 0.21221 Eigenvalues --- 0.22007 0.22373 0.22886 0.22901 0.23999 Eigenvalues --- 0.24227 0.24338 0.24432 0.24646 0.24997 Eigenvalues --- 0.25262 0.25887 0.26096 0.27022 0.28012 Eigenvalues --- 0.29523 0.29974 0.30811 0.31876 0.32420 Eigenvalues --- 0.33263 0.34276 0.34462 0.34997 0.35087 Eigenvalues --- 0.35309 0.35353 0.35410 0.35470 0.35476 Eigenvalues --- 0.35529 0.35646 0.35787 0.35826 0.35944 Eigenvalues --- 0.35991 0.36270 0.36806 0.40695 0.42347 Eigenvalues --- 0.42771 0.43512 0.44392 0.46041 0.46545 Eigenvalues --- 0.46966 0.48017 0.48355 0.49347 0.49922 Eigenvalues --- 0.50982 0.51628 0.52304 0.52821 0.53407 Eigenvalues --- 0.54658 0.56386 0.57030 0.59395 0.60846 Eigenvalues --- 0.64991 0.67565 1.35927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-3.53872539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82027 0.17973 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10300 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11432 A43 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00972 0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00000 -3.02772 D22 1.18530 -0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00000 -0.00000 2.25165 D24 0.09530 -0.00000 -0.00000 -0.00000 -0.00001 0.09529 D25 -1.97487 -0.00000 -0.00000 -0.00000 -0.00001 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35165 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85794 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45078 -0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07712 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84762 0.00000 -0.00000 -0.00000 -0.00000 -2.84762 D68 0.47167 0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09331 -0.00000 -0.00001 -0.00002 -0.00002 -0.09334 D76 3.02135 -0.00000 -0.00001 -0.00002 -0.00002 3.02133 D77 1.24516 -0.00000 -0.00001 -0.00002 -0.00002 1.24514 D78 -1.92336 -0.00000 -0.00001 -0.00001 -0.00002 -1.92338 D79 -2.68964 -0.00000 -0.00001 -0.00001 -0.00002 -2.68966 D80 0.42502 -0.00000 -0.00000 -0.00001 -0.00002 0.42501 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13934 0.00000 0.00000 -0.00001 -0.00001 -3.13935 D86 0.00224 0.00000 0.00000 -0.00001 -0.00001 0.00223 D87 0.00170 0.00000 0.00000 -0.00001 -0.00001 0.00169 D88 -3.13990 -0.00000 0.00000 -0.00001 -0.00001 -3.13990 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D91 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 0.00000 0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 0.00000 0.00000 -0.00039 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000023 0.000004 NO Predicted change in Energy=-1.020530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728858 5.277929 7.316790 2 9 0 -1.125670 7.880290 3.771373 3 9 0 3.832352 9.717975 3.954471 4 8 0 3.138755 5.678178 4.877472 5 1 0 3.377175 5.429822 3.958311 6 7 0 5.322736 7.403095 0.970479 7 7 0 4.498329 5.999977 2.520857 8 7 0 4.998407 7.112435 3.111062 9 7 0 2.015989 7.547907 8.471431 10 7 0 -0.444553 9.372466 15.439503 11 6 0 4.713144 6.224593 1.238926 12 6 0 5.480122 7.934862 2.169656 13 6 0 4.933348 7.261406 4.555587 14 6 0 3.529280 6.988487 5.058573 15 6 0 2.380144 8.044997 4.919168 16 6 0 1.043547 7.521083 4.564357 17 6 0 0.089429 8.349147 4.105267 18 6 0 0.282127 9.779881 4.196180 19 6 0 1.557707 10.217342 4.183365 20 6 0 2.589029 9.396518 4.382470 21 6 0 3.037543 7.616465 6.290599 22 6 0 2.288296 6.928978 7.362206 23 6 0 1.086628 5.483347 8.893709 24 6 0 1.331611 6.744130 9.356562 25 6 0 0.942204 7.293467 10.668429 26 6 0 0.248398 6.521618 11.607174 27 6 0 -0.110405 7.050921 12.833815 28 6 0 0.222770 8.373319 13.143680 29 6 0 0.915669 9.154588 12.215057 30 6 0 1.269357 8.614578 10.990502 31 6 0 -0.146556 8.926235 14.413892 32 1 0 4.420068 5.514101 0.479342 33 1 0 5.925469 8.891645 2.398536 34 1 0 0.837041 6.467180 4.690627 35 1 0 -0.579609 10.399854 4.437287 36 1 0 3.644145 8.421706 6.691002 37 1 0 0.576004 4.668835 9.384848 38 1 0 -0.017461 5.494999 11.384228 39 1 0 -0.647673 6.444923 13.553926 40 1 0 1.173718 10.179444 12.455512 41 1 0 1.805996 9.213373 10.265715 42 1 0 5.276780 8.258779 4.810327 43 1 0 5.594752 6.525120 5.018727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243148 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744250 5.129849 4.312245 0.981520 0.000000 6 N 7.596575 7.046606 4.060064 4.796843 4.075065 7 N 5.585006 6.060423 4.040085 2.739640 1.910061 8 N 5.634138 6.207248 2.976552 2.938640 2.485440 9 N 2.562897 5.663130 5.330225 4.203931 5.167918 10 N 9.352401 11.782859 12.260394 11.749228 12.726658 11 C 6.836853 6.576197 4.511507 4.002035 3.132335 12 C 6.901033 6.797423 3.013338 4.231653 3.727854 13 C 4.671957 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718794 3.692600 2.416279 2.485773 2.959132 16 C 3.616253 2.337382 3.602184 2.807889 3.191628 17 C 4.736453 1.344537 3.988220 4.126593 4.399242 18 C 5.665582 2.402249 3.558983 5.044647 5.344055 19 C 5.851961 3.582187 2.340037 4.856492 5.126545 20 C 5.129611 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743845 5.045220 4.666398 2.908898 3.875517 23 C 1.715031 6.072720 7.061667 4.514349 5.441289 24 C 2.543270 6.206725 6.654326 4.946138 5.920546 25 C 3.989323 7.224254 7.701196 6.400717 7.377530 26 C 4.705945 8.070554 9.034671 7.372547 8.335849 27 C 6.079798 9.156772 10.074783 8.703152 9.672939 28 C 6.767746 9.481641 9.963872 9.170439 10.148175 29 C 6.299427 8.779904 8.778481 8.418295 9.386520 30 C 4.984027 7.641411 7.569158 7.034645 8.002329 31 C 8.197326 10.738523 11.218647 10.596530 11.574142 32 H 7.351809 6.869609 5.485844 4.583910 3.632899 33 H 7.406734 7.254383 2.735853 4.923136 4.572846 34 H 3.017680 2.587304 4.481237 2.440353 2.839838 35 H 6.313056 2.662673 4.490376 6.026129 6.370776 36 H 3.734069 5.618585 3.033864 3.327350 4.060818 37 H 2.444776 6.687319 8.098556 5.282320 6.154102 38 H 4.431794 8.054397 9.373147 7.234164 8.165296 39 H 6.775813 9.898844 11.087517 9.497673 10.454935 40 H 7.123166 9.272949 8.919024 9.030474 9.980810 41 H 4.918316 7.249018 6.647747 6.580807 7.521118 42 H 5.268356 6.497233 2.224435 3.351889 3.512467 43 H 4.667089 6.968246 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198770 6.630794 6.149635 0.000000 10 N 15.700085 14.237176 13.664699 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603332 13 C 3.608974 2.433222 1.453643 4.891514 12.322257 14 C 4.483402 2.890711 2.442641 3.774997 11.368307 15 C 4.966189 3.797461 3.315753 3.605313 10.973537 16 C 5.589395 4.292455 4.233199 4.026362 11.131526 17 C 6.173282 5.240930 5.159066 4.839112 11.392858 18 C 6.439099 5.905145 5.525943 5.125013 11.274146 19 C 5.693686 5.403458 4.756963 5.071826 11.464009 20 C 4.805056 4.318277 3.555083 4.523864 11.465652 21 C 5.794075 4.354065 3.769415 2.409212 9.945399 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247058 7.169027 2.303136 7.766413 24 C 9.310731 7.570253 7.251711 1.377638 6.860399 25 C 10.641960 8.983433 8.579006 2.458567 5.385952 26 C 11.818003 10.044659 9.751696 3.743064 4.826412 27 C 13.053037 11.344691 10.983427 4.878415 3.505829 28 C 13.233964 11.694337 11.182574 5.072164 2.591219 29 C 12.203708 10.805764 10.184393 4.219818 3.506383 30 C 10.876507 9.433836 8.845779 2.835659 4.827577 31 C 14.593096 13.098939 12.550477 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197467 33 H 2.149049 3.226985 2.129020 7.346409 14.521542 34 H 5.902278 4.281495 4.497593 4.105164 11.208100 35 H 7.472416 6.986922 6.609104 5.580775 11.050906 36 H 6.048108 4.897398 4.045267 2.565998 9.703487 37 H 10.040381 8.016916 8.055384 3.346183 7.734632 38 H 11.857685 9.960256 9.809195 4.102894 5.626936 39 H 13.960910 12.182279 11.890215 5.843238 3.488146 40 H 12.523116 11.279111 10.552419 4.848434 3.489157 41 H 10.101780 8.806667 8.111380 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953966 12.122431 43 H 4.151282 2.777998 2.083207 5.076890 12.376314 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722387 4.145095 2.695377 1.567214 0.000000 16 C 5.119113 5.058557 3.898469 2.589745 1.478807 17 C 5.840238 5.742629 4.984929 3.820047 2.449963 18 C 6.404634 5.876228 5.301486 4.368021 2.816774 19 C 5.879503 4.964885 4.502340 3.883117 2.436574 20 C 4.945183 3.923188 3.175611 2.672040 1.469111 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177551 3.870907 2.617309 2.687447 23 C 8.502750 8.397952 6.064491 4.789599 4.902266 24 C 8.809126 8.383293 6.024073 4.833443 4.741534 25 C 10.211660 9.655735 7.300486 6.185180 5.973815 26 C 11.292597 10.882782 8.498290 7.339368 7.182927 27 C 12.585344 12.073095 9.696020 8.585196 8.356593 28 C 12.903629 12.176255 9.858055 8.844191 8.509092 29 C 11.978361 11.100993 8.854003 7.920746 7.523687 30 C 10.614373 9.797952 7.527551 6.552801 6.198335 31 C 14.300184 13.511611 11.214422 10.236631 9.864612 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054569 4.431673 34 H 5.195888 5.483391 4.174777 2.766820 2.218762 35 H 7.461605 6.923777 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002116 5.728811 5.881810 38 H 11.217757 11.003849 8.617485 7.404309 7.351734 39 H 13.433024 13.014277 10.620007 9.482269 9.289077 40 H 12.408875 11.374625 9.222721 8.393187 7.925138 41 H 9.943200 8.982202 6.796769 5.918965 5.502755 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659906 2.647775 22 C 3.118967 4.178463 4.709150 4.631645 3.880467 23 C 4.785135 5.668897 6.416714 6.694772 6.158035 24 C 4.863319 5.629849 6.078384 6.235086 5.775626 25 C 6.109156 6.701998 6.964767 7.140304 6.829944 26 C 7.157686 7.722936 8.095694 8.395571 8.120342 27 C 8.362810 8.826827 9.066976 9.361576 9.176819 28 C 8.660529 9.039429 9.057577 9.244984 9.132630 29 C 7.824188 8.191465 8.068133 8.127099 8.012995 30 C 6.522428 6.990646 6.963862 6.999222 6.783734 31 C 10.020186 10.327461 10.262267 10.451562 10.408363 32 H 5.667117 6.319751 7.009588 6.635765 5.801747 33 H 5.513835 6.104637 5.988973 4.901065 3.914425 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396281 4.401357 3.723677 2.718979 37 H 5.620592 6.454101 7.289131 7.668448 7.171265 38 H 7.193150 7.819262 8.373650 8.754091 8.428538 39 H 9.210359 9.666775 9.977670 10.339355 10.163846 40 H 8.327915 8.616975 8.316920 8.281142 8.233474 41 H 5.995887 6.453263 6.283500 6.169650 5.937951 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343034 9.050655 9.479271 10.912341 33 H 5.011422 6.459033 8.787386 8.609848 9.786635 34 H 2.953469 3.075181 4.323902 4.700240 6.035556 35 H 4.926034 5.369080 6.841644 6.419996 7.126899 36 H 1.084759 2.125342 4.475127 3.907338 4.938961 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475678 6.206994 7.351036 43 H 3.057451 4.072793 6.035227 6.085980 7.359055 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926717 13.248396 13.644702 12.777362 11.402825 33 H 11.074528 12.194879 12.175695 11.024124 9.776401 34 H 6.941765 8.218876 8.687048 7.990332 6.669831 35 H 8.193509 9.051916 8.975073 8.017497 7.039212 36 H 6.269783 7.328701 7.303780 6.204586 4.915538 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631308 9.739458 9.746841 8.640127 7.374320 43 H 8.484760 9.690247 9.914076 8.977477 7.664004 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462520 4.166214 0.000000 34 H 10.077514 5.610825 6.084719 0.000000 35 H 10.094143 8.033224 6.981923 4.187721 0.000000 36 H 8.617830 6.902242 4.883702 3.962512 5.180000 37 H 6.628637 9.736495 9.759992 5.033676 7.658876 38 H 4.579181 11.773214 11.295941 6.817596 8.522535 39 H 2.673493 14.053227 13.177078 8.986821 9.937768 40 H 2.673744 13.256428 11.197336 8.613229 8.210644 41 H 4.593722 10.783834 8.886285 6.289838 6.408543 42 H 11.049277 5.198523 2.576441 4.789095 6.246651 43 H 11.269298 4.796671 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633200 2.243272 0.000000 39 H 8.332293 4.693942 2.450941 0.000000 40 H 6.513235 6.336644 4.950816 4.297747 0.000000 41 H 4.096840 4.789742 4.289798 4.949459 2.475537 42 H 2.495793 7.477381 8.881647 10.716331 8.886672 43 H 3.193495 6.906275 8.548549 10.574684 9.391773 41 42 43 41 H 0.000000 42 H 6.535966 0.000000 43 H 7.008014 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200911 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3194862281 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000010 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2330 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2844 2667. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000995 0.000000054 -0.000000462 2 9 0.000000688 0.000001968 -0.000000412 3 9 0.000001253 -0.000000178 0.000000653 4 8 -0.000000468 -0.000000050 -0.000000241 5 1 -0.000000443 0.000000060 -0.000000172 6 7 0.000000880 -0.000000164 0.000000360 7 7 0.000000056 -0.000000027 0.000000098 8 7 0.000000421 -0.000000521 0.000000305 9 7 -0.000000353 -0.000000180 -0.000000027 10 7 -0.000000669 -0.000000484 -0.000000079 11 6 0.000000262 -0.000000062 0.000000203 12 6 0.000000892 -0.000000545 0.000000749 13 6 0.000000248 -0.000000693 0.000000323 14 6 0.000000047 -0.000000261 0.000000079 15 6 0.000000650 0.000000355 0.000000090 16 6 0.000000287 0.000000901 -0.000000231 17 6 0.000000592 0.000001366 -0.000000229 18 6 0.000001390 0.000001284 0.000000123 19 6 0.000001586 0.000000711 0.000000437 20 6 0.000001139 0.000000379 0.000000325 21 6 0.000000152 -0.000000227 0.000000164 22 6 -0.000000358 -0.000000168 -0.000000070 23 6 -0.000001127 0.000000090 -0.000000560 24 6 -0.000000736 -0.000000139 -0.000000323 25 6 -0.000000690 -0.000000189 -0.000000253 26 6 -0.000001156 -0.000000096 -0.000000460 27 6 -0.000001094 -0.000000006 -0.000000382 28 6 -0.000000716 -0.000000327 -0.000000076 29 6 -0.000000329 -0.000000511 0.000000194 30 6 -0.000000244 -0.000000376 0.000000057 31 6 -0.000000523 -0.000000541 -0.000000355 32 1 0.000000142 0.000000267 -0.000000055 33 1 0.000001273 -0.000000718 0.000000829 34 1 -0.000000119 0.000000891 -0.000000414 35 1 0.000001539 0.000001594 0.000000121 36 1 0.000000389 -0.000000560 0.000000405 37 1 -0.000001583 0.000000198 -0.000000795 38 1 -0.000001528 0.000000039 -0.000000723 39 1 -0.000001481 -0.000000081 -0.000000669 40 1 0.000000142 -0.000000622 0.000000281 41 1 0.000000116 -0.000000457 0.000000214 42 1 0.000000608 -0.000000904 0.000000623 43 1 -0.000000140 -0.000001067 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001968 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 0.000000322 RMS 0.000000081 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 27 78 DE= -3.05D-11 DEPred=-1.02D-11 R= 2.99D+00 Trust test= 2.99D+00 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -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 --- 0.00025 0.00135 0.00235 0.00395 0.00953 Eigenvalues --- 0.01221 0.01537 0.01561 0.01700 0.01822 Eigenvalues --- 0.01867 0.01959 0.01979 0.02023 0.02115 Eigenvalues --- 0.02133 0.02164 0.02171 0.02188 0.02214 Eigenvalues --- 0.02229 0.02237 0.02246 0.02283 0.02428 Eigenvalues --- 0.02484 0.02536 0.02594 0.02637 0.02929 Eigenvalues --- 0.03041 0.03767 0.04084 0.05360 0.05617 Eigenvalues --- 0.05781 0.05877 0.06565 0.06734 0.07541 Eigenvalues --- 0.07826 0.08629 0.09201 0.10243 0.12683 Eigenvalues --- 0.13298 0.14273 0.15867 0.15913 0.15942 Eigenvalues --- 0.15999 0.16006 0.16019 0.16056 0.16158 Eigenvalues --- 0.16925 0.17792 0.19988 0.20534 0.21220 Eigenvalues --- 0.22038 0.22657 0.22840 0.22913 0.23995 Eigenvalues --- 0.24234 0.24333 0.24516 0.24831 0.25010 Eigenvalues --- 0.25263 0.25905 0.26114 0.27357 0.28319 Eigenvalues --- 0.29701 0.29953 0.31389 0.32172 0.32710 Eigenvalues --- 0.33243 0.34294 0.34651 0.35060 0.35094 Eigenvalues --- 0.35309 0.35358 0.35421 0.35472 0.35488 Eigenvalues --- 0.35540 0.35677 0.35804 0.35887 0.35949 Eigenvalues --- 0.36009 0.36272 0.36886 0.40842 0.42562 Eigenvalues --- 0.42772 0.43778 0.45036 0.46048 0.46628 Eigenvalues --- 0.46962 0.48138 0.48425 0.49861 0.50205 Eigenvalues --- 0.51015 0.52100 0.52523 0.53377 0.53961 Eigenvalues --- 0.55788 0.56374 0.57510 0.59450 0.61168 Eigenvalues --- 0.65032 0.67543 1.44731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.95709329D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13831 0.86169 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 -0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 0.00001 0.00000 2.08084 A30 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 0.00000 -0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05394 A42 2.11432 0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 0.00000 -0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 -0.00000 0.00001 0.00000 2.14696 A47 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10876 A62 2.10150 -0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00001 -0.00000 2.95563 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 0.00000 -3.12967 D19 0.00973 0.00000 -0.00000 0.00001 0.00000 0.00973 D20 -0.87137 0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 0.00000 0.00000 -0.00000 -0.00000 -3.02773 D22 1.18529 0.00000 0.00000 -0.00001 -0.00000 1.18529 D23 2.25165 0.00000 0.00000 -0.00001 -0.00001 2.25164 D24 0.09529 0.00000 0.00000 -0.00001 -0.00001 0.09528 D25 -1.97488 0.00000 0.00000 -0.00001 -0.00001 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 0.00000 0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00001 0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 0.00000 -0.54577 D36 -0.92431 0.00000 -0.00000 0.00000 0.00000 -0.92430 D37 2.85795 0.00000 -0.00000 0.00001 0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 -0.00001 -0.00001 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00001 -0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00001 -0.00001 2.45076 D42 -0.07442 -0.00000 0.00000 -0.00001 -0.00000 -0.07443 D43 0.10018 0.00000 -0.00000 0.00001 0.00001 0.10019 D44 2.67303 0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 0.00001 0.00001 -2.36107 D46 0.21177 0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 0.00001 0.00001 -2.85491 D48 0.30108 -0.00000 -0.00000 0.00001 0.00001 0.30109 D49 -0.25974 -0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 0.00000 0.00000 2.89627 D51 2.31863 -0.00000 -0.00000 0.00001 0.00001 2.31864 D52 -0.80855 -0.00000 -0.00000 0.00001 0.00001 -0.80855 D53 0.03502 0.00000 0.00000 -0.00001 -0.00001 0.03501 D54 3.04466 0.00000 0.00000 -0.00001 -0.00001 3.04465 D55 -2.51650 0.00000 0.00000 -0.00001 -0.00000 -2.51651 D56 0.49314 0.00000 0.00000 -0.00000 -0.00000 0.49313 D57 1.19642 0.00000 0.00000 -0.00001 -0.00001 1.19641 D58 -2.07713 0.00000 0.00000 -0.00001 -0.00001 -2.07714 D59 -0.21352 0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 -0.00000 0.00000 0.00000 2.31373 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 0.00000 0.00000 -0.25823 D72 2.69313 -0.00000 -0.00000 0.00000 0.00000 2.69314 D73 2.76420 0.00000 -0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09334 0.00000 0.00002 -0.00005 -0.00003 -0.09336 D76 3.02133 0.00000 0.00002 -0.00005 -0.00003 3.02130 D77 1.24514 0.00000 0.00002 -0.00004 -0.00003 1.24511 D78 -1.92338 0.00000 0.00002 -0.00004 -0.00002 -1.92341 D79 -2.68966 0.00000 0.00002 -0.00004 -0.00002 -2.68969 D80 0.42501 0.00000 0.00002 -0.00004 -0.00002 0.42498 D81 0.00549 -0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13557 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13935 0.00000 0.00001 0.00004 0.00004 -3.13931 D86 0.00223 0.00000 0.00001 0.00004 0.00004 0.00228 D87 0.00169 0.00000 0.00001 0.00004 0.00005 0.00174 D88 -3.13990 0.00000 0.00001 0.00004 0.00005 -3.13986 D89 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00001 -3.14107 D93 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14099 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 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 0.000032 0.000004 NO Predicted change in Energy=-6.859801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728802 5.277948 7.316772 2 9 0 -1.125660 7.880291 3.771310 3 9 0 3.832360 9.717977 3.954484 4 8 0 3.138745 5.678181 4.877477 5 1 0 3.377171 5.429823 3.958317 6 7 0 5.322755 7.403091 0.970498 7 7 0 4.498339 5.999973 2.520871 8 7 0 4.998413 7.112432 3.111078 9 7 0 2.015977 7.547910 8.471433 10 7 0 -0.444499 9.372446 15.439533 11 6 0 4.713161 6.224589 1.238941 12 6 0 5.480133 7.934859 2.169675 13 6 0 4.933344 7.261405 4.555603 14 6 0 3.529270 6.988490 5.058578 15 6 0 2.380136 8.045001 4.919159 16 6 0 1.043543 7.521086 4.564330 17 6 0 0.089434 8.349149 4.105222 18 6 0 0.282129 9.779883 4.196131 19 6 0 1.557710 10.217345 4.183337 20 6 0 2.589028 9.396520 4.382461 21 6 0 3.037521 7.616472 6.290597 22 6 0 2.288269 6.928987 7.362201 23 6 0 1.086582 5.483363 8.893696 24 6 0 1.331590 6.744137 9.356560 25 6 0 0.942200 7.293467 10.668434 26 6 0 0.248432 6.521605 11.607197 27 6 0 -0.110357 7.050903 12.833843 28 6 0 0.222795 8.373309 13.143698 29 6 0 0.915658 9.154591 12.215059 30 6 0 1.269332 8.614586 10.990497 31 6 0 -0.146515 8.926219 14.413916 32 1 0 4.420091 5.514096 0.479356 33 1 0 5.925479 8.891642 2.398557 34 1 0 0.837035 6.467183 4.690601 35 1 0 -0.579611 10.399857 4.437220 36 1 0 3.644119 8.421714 6.691003 37 1 0 0.575943 4.668856 9.384828 38 1 0 -0.017406 5.494979 11.384260 39 1 0 -0.647595 6.444894 13.553968 40 1 0 1.173689 10.179454 12.455506 41 1 0 1.805942 9.213391 10.265698 42 1 0 5.276776 8.258777 4.810344 43 1 0 5.594741 6.525117 5.018749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243133 0.000000 3 F 5.953469 5.290804 0.000000 4 O 2.845750 4.925246 4.201544 0.000000 5 H 3.744250 5.129839 4.312247 0.981520 0.000000 6 N 7.596574 7.046583 4.060068 4.796843 4.075065 7 N 5.585009 6.060409 4.040090 2.739642 1.910063 8 N 5.634142 6.207237 2.976555 2.938640 2.485441 9 N 2.562897 5.663172 5.330221 4.203929 5.167916 10 N 9.352401 11.782952 12.260394 11.749225 12.726656 11 C 6.836854 6.576175 4.511513 4.002036 3.132337 12 C 6.901035 6.797406 3.013339 4.231653 3.727855 13 C 4.671964 6.140820 2.758307 2.414702 2.476513 14 C 3.356648 4.911288 2.959896 1.379209 1.913936 15 C 3.718786 3.692600 2.416278 2.485772 2.959130 16 C 3.616239 2.337382 3.602185 2.807888 3.191622 17 C 4.736440 1.344537 3.988221 4.126591 4.399234 18 C 5.665570 2.402248 3.558983 5.044646 5.344049 19 C 5.851951 3.582187 2.340037 4.856492 5.126542 20 C 5.129601 4.058494 1.353651 3.791210 4.066418 21 C 2.869578 4.873242 3.241221 2.400859 3.215015 22 C 1.743845 5.045234 4.666392 2.908897 3.875516 23 C 1.715031 6.072736 7.061662 4.514349 5.441289 24 C 2.543270 6.206766 6.654322 4.946136 5.920544 25 C 3.989323 7.224315 7.701194 6.400715 7.377528 26 C 4.705945 8.070643 9.034674 7.372544 8.335847 27 C 6.079798 9.156868 10.074786 8.703149 9.672937 28 C 6.767745 9.481722 9.963872 9.170436 10.148173 29 C 6.299427 8.779961 8.778476 8.418293 9.386518 30 C 4.984027 7.641456 7.569152 7.034643 8.002328 31 C 8.197326 10.738611 11.218647 10.596526 11.574139 32 H 7.351807 6.869585 5.485851 4.583911 3.632900 33 H 7.406736 7.254368 2.735853 4.923136 4.572846 34 H 3.017665 2.587304 4.481238 2.440352 2.839832 35 H 6.313046 2.662671 4.490376 6.026129 6.370770 36 H 3.734072 5.618589 3.033853 3.327349 4.060818 37 H 2.444776 6.687328 8.098550 5.282321 6.154102 38 H 4.431794 8.054499 9.373152 7.234161 8.165294 39 H 6.775813 9.898955 11.087522 9.497669 10.454933 40 H 7.123166 9.272995 8.919017 9.030473 9.980809 41 H 4.918316 7.249037 6.647736 6.580806 7.521117 42 H 5.268363 6.497233 2.224433 3.351889 3.512468 43 H 4.667101 6.968242 3.799079 2.601763 2.691059 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198767 6.630793 6.149632 0.000000 10 N 15.700082 14.237172 13.664690 7.611655 0.000000 11 C 1.353711 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201546 14.603324 13 C 3.608974 2.433222 1.453643 4.891507 12.322242 14 C 4.483400 2.890712 2.442641 3.774995 11.368304 15 C 4.966184 3.797461 3.315753 3.605323 10.973557 16 C 5.589383 4.292449 4.233194 4.026388 11.131570 17 C 6.173263 5.240920 5.159057 4.839147 11.392929 18 C 6.439080 5.905136 5.525936 5.125050 11.274223 19 C 5.693674 5.403454 4.756959 5.071849 11.464059 20 C 4.805051 4.318277 3.555082 4.523874 11.465676 21 C 5.794073 4.354066 3.769415 2.409212 9.945399 22 C 7.091315 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247060 7.169028 2.303137 7.766413 24 C 9.310728 7.570253 7.251709 1.377638 6.860398 25 C 10.641957 8.983431 8.579002 2.458567 5.385952 26 C 11.818000 10.044656 9.751688 3.743064 4.826412 27 C 13.053035 11.344687 10.983418 4.878415 3.505829 28 C 13.233961 11.694334 11.182567 5.072164 2.591219 29 C 12.203705 10.805762 10.184389 4.219818 3.506383 30 C 10.876504 9.433836 8.845776 2.835659 4.827576 31 C 14.593092 13.098936 12.550469 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197469 33 H 2.149049 3.226986 2.129020 7.346404 14.521531 34 H 5.902269 4.281491 4.497589 4.105187 11.208141 35 H 7.472395 6.986912 6.609097 5.580820 11.051006 36 H 6.048106 4.897399 4.045267 2.565992 9.703478 37 H 10.040380 8.016918 8.055386 3.346183 7.734631 38 H 11.857683 9.960253 9.809186 4.102894 5.626936 39 H 13.960908 12.182275 11.890205 5.843237 3.488146 40 H 12.523113 11.279110 10.552415 4.848434 3.489156 41 H 10.101777 8.806668 8.111380 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953960 12.122414 43 H 4.151283 2.777997 2.083207 5.076878 12.376286 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612096 1.516208 0.000000 15 C 4.722385 4.145091 2.695379 1.567215 0.000000 16 C 5.119103 5.058549 3.898469 2.589745 1.478807 17 C 5.840221 5.742615 4.984927 3.820047 2.449962 18 C 6.404618 5.876213 5.301486 4.368022 2.816774 19 C 5.879493 4.964875 4.502340 3.883117 2.436575 20 C 4.945180 3.923183 3.175612 2.672040 1.469110 21 C 5.501303 4.801012 2.594305 1.467668 1.580074 22 C 6.623488 6.177549 3.870907 2.617309 2.687449 23 C 8.502751 8.397952 6.064492 4.789600 4.902266 24 C 8.809126 8.383290 6.024068 4.833442 4.741542 25 C 10.211660 9.655731 7.300477 6.185179 5.973828 26 C 11.292597 10.882775 8.498275 7.339366 7.182948 27 C 12.585344 12.073088 9.696004 8.585193 8.356614 28 C 12.903628 12.176249 9.858042 8.844189 8.509109 29 C 11.978360 11.100988 8.853995 7.920744 7.523699 30 C 10.614372 9.797948 7.527546 6.552799 6.198343 31 C 14.300183 13.511603 11.214407 10.236628 9.864630 32 H 1.080583 3.137030 4.464560 4.892512 5.502613 33 H 3.150809 1.079886 2.880079 4.054567 4.431670 34 H 5.195880 5.483385 4.174777 2.766821 2.218762 35 H 7.461588 6.923762 6.344806 5.376469 3.812835 36 H 5.974545 4.904118 2.751063 2.175346 2.208845 37 H 9.267813 9.315380 7.002119 5.728813 5.881808 38 H 11.217758 11.003842 8.617467 7.404306 7.351758 39 H 13.433024 13.014268 10.619988 9.482266 9.289102 40 H 12.408874 11.374621 9.222716 8.393186 7.925145 41 H 9.943199 8.982200 6.796770 5.918965 5.502755 42 H 4.148554 2.668222 1.085169 2.174632 2.906556 43 H 3.892871 3.180838 1.092735 2.117184 3.557197 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639137 3.742179 4.081583 3.659908 2.647773 22 C 3.118975 4.178474 4.709162 4.631651 3.880468 23 C 4.785141 5.668908 6.416724 6.694776 6.158034 24 C 4.863341 5.629882 6.078417 6.235106 5.775634 25 C 6.109187 6.702047 6.964816 7.140336 6.829959 26 C 7.157732 7.723006 8.095764 8.395617 8.120365 27 C 8.362859 8.826901 9.067053 9.361627 9.176844 28 C 8.660570 9.039492 9.057645 9.245028 9.132650 29 C 7.824215 8.191510 8.068182 8.127130 8.013008 30 C 6.522449 6.990682 6.963900 6.999245 6.783742 31 C 10.020229 10.327529 10.262340 10.451610 10.408385 32 H 5.667107 6.319733 7.009571 6.635755 5.801744 33 H 5.513828 6.104624 5.988960 4.901055 3.914420 34 H 1.081342 2.107930 3.395055 3.852324 3.427163 35 H 3.307281 2.182486 1.088617 2.160071 3.324148 36 H 3.478054 4.396285 4.401362 3.723679 2.718976 37 H 5.620593 6.454106 7.289136 7.668449 7.171262 38 H 7.193203 7.819341 8.373728 8.754143 8.428565 39 H 9.210414 9.666861 9.977758 10.339414 10.163876 40 H 8.327936 8.617011 8.316960 8.281165 8.233482 41 H 5.995894 6.453277 6.283515 6.169657 5.937949 42 H 4.304065 5.235827 5.257140 4.249774 2.949836 43 H 4.681009 5.871118 6.284428 5.534264 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406200 3.776879 2.419857 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484393 1.398604 31 C 8.822803 7.722940 6.621678 5.702905 4.228453 32 H 6.332614 7.343033 9.050655 9.479272 10.912342 33 H 5.011421 6.459031 8.787385 8.609844 9.786629 34 H 2.953471 3.075189 4.323908 4.700262 6.035585 35 H 4.926042 5.369096 6.841658 6.420038 7.126963 36 H 1.084759 2.125341 4.475128 3.907334 4.938955 37 H 4.931742 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228562 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760066 4.148674 6.475679 6.206989 7.351027 43 H 3.057454 4.072792 6.035227 6.085970 7.359038 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248400 13.644704 12.777362 11.402825 33 H 11.074520 12.194870 12.175686 11.024118 9.776396 34 H 6.941808 8.218921 8.687085 7.990357 6.669850 35 H 8.193598 9.052015 8.975161 8.017562 7.039263 36 H 6.269774 7.328691 7.303772 6.204580 4.915534 37 H 2.911849 4.247453 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866983 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631293 9.739441 9.746827 8.640118 7.374314 43 H 8.484732 9.690216 9.914051 8.977463 7.663995 31 32 33 34 35 31 C 0.000000 32 H 15.055512 0.000000 33 H 13.462510 4.166214 0.000000 34 H 10.077553 5.610816 6.084713 0.000000 35 H 10.094239 8.033204 6.981909 4.187721 0.000000 36 H 8.617821 6.902241 4.883700 3.962514 5.180008 37 H 6.628636 9.736496 9.759992 5.033678 7.658884 38 H 4.579181 11.773219 11.295931 6.817647 8.522633 39 H 2.673493 14.053232 13.177067 8.986873 9.937880 40 H 2.673744 13.256427 11.197330 8.613248 8.210698 41 H 4.593721 10.783833 8.886283 6.289844 6.408566 42 H 11.049261 5.198523 2.576442 4.789097 6.246657 43 H 11.269272 4.796671 3.546158 4.769361 7.312619 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633190 2.243272 0.000000 39 H 8.332282 4.693941 2.450941 0.000000 40 H 6.513231 6.336644 4.950816 4.297747 0.000000 41 H 4.096840 4.789743 4.289799 4.949459 2.475536 42 H 2.495795 7.477384 8.881628 10.716310 8.886666 43 H 3.193499 6.906279 8.548515 10.574647 9.391764 41 42 43 41 H 0.000000 42 H 6.535967 0.000000 43 H 7.008016 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200900 0.0637569 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3188188866 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000052 0.000034 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2020 744. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001066 -0.000000044 -0.000000469 2 9 0.000000571 0.000001871 -0.000000454 3 9 0.000001278 -0.000000120 0.000000673 4 8 -0.000000376 -0.000000012 -0.000000448 5 1 -0.000000434 0.000000016 -0.000000053 6 7 0.000000925 -0.000000055 0.000000174 7 7 0.000000106 -0.000000023 0.000000053 8 7 0.000000340 -0.000000389 0.000000290 9 7 -0.000000372 -0.000000248 -0.000000095 10 7 -0.000000519 -0.000000721 -0.000000546 11 6 0.000000240 -0.000000189 0.000000405 12 6 0.000000923 -0.000000722 0.000000817 13 6 0.000000107 -0.000000672 0.000000378 14 6 -0.000000260 -0.000000328 0.000000122 15 6 0.000000834 0.000000447 0.000000005 16 6 0.000000165 0.000001067 -0.000000196 17 6 0.000000852 0.000001312 -0.000000192 18 6 0.000001461 0.000001261 0.000000131 19 6 0.000001531 0.000000787 0.000000352 20 6 0.000001009 0.000000254 0.000000376 21 6 0.000000269 -0.000000294 0.000000289 22 6 -0.000000310 -0.000000084 -0.000000038 23 6 -0.000000993 0.000000186 -0.000000661 24 6 -0.000000790 -0.000000075 -0.000000214 25 6 -0.000000679 -0.000000104 -0.000000243 26 6 -0.000001094 -0.000000044 -0.000000667 27 6 -0.000001162 0.000000032 -0.000000307 28 6 -0.000000739 -0.000000477 -0.000000126 29 6 -0.000000217 -0.000000379 0.000000216 30 6 -0.000000264 -0.000000658 -0.000000044 31 6 -0.000000699 -0.000000197 0.000000321 32 1 0.000000163 0.000000294 -0.000000082 33 1 0.000001219 -0.000000680 0.000000861 34 1 -0.000000112 0.000000871 -0.000000446 35 1 0.000001574 0.000001612 0.000000126 36 1 0.000000365 -0.000000555 0.000000414 37 1 -0.000001611 0.000000170 -0.000000803 38 1 -0.000001596 0.000000046 -0.000000743 39 1 -0.000001529 -0.000000058 -0.000000672 40 1 0.000000181 -0.000000655 0.000000322 41 1 0.000000168 -0.000000451 0.000000212 42 1 0.000000589 -0.000000884 0.000000623 43 1 -0.000000046 -0.000001106 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001871 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 0.000000519 RMS 0.000000062 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 27 79 DE= 1.46D-11 DEPred=-6.86D-12 R=-2.12D+00 Trust test=-2.12D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -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 --- 0.00031 0.00156 0.00289 0.00337 0.00930 Eigenvalues --- 0.01249 0.01504 0.01537 0.01582 0.01822 Eigenvalues --- 0.01864 0.01958 0.01975 0.02032 0.02115 Eigenvalues --- 0.02135 0.02165 0.02173 0.02187 0.02216 Eigenvalues --- 0.02229 0.02236 0.02249 0.02285 0.02427 Eigenvalues --- 0.02441 0.02536 0.02594 0.02637 0.02835 Eigenvalues --- 0.03057 0.03821 0.04109 0.05325 0.05633 Eigenvalues --- 0.05764 0.05903 0.06572 0.06733 0.07541 Eigenvalues --- 0.07689 0.08395 0.09240 0.10308 0.12536 Eigenvalues --- 0.13157 0.14274 0.15756 0.15886 0.15945 Eigenvalues --- 0.15987 0.16005 0.16009 0.16019 0.16117 Eigenvalues --- 0.16597 0.17875 0.19682 0.20498 0.21232 Eigenvalues --- 0.21991 0.22291 0.22855 0.22901 0.23995 Eigenvalues --- 0.24174 0.24333 0.24363 0.24639 0.24997 Eigenvalues --- 0.25248 0.25864 0.26081 0.26887 0.27943 Eigenvalues --- 0.29291 0.30003 0.30820 0.31907 0.32396 Eigenvalues --- 0.33246 0.34226 0.34400 0.35006 0.35099 Eigenvalues --- 0.35286 0.35357 0.35419 0.35461 0.35476 Eigenvalues --- 0.35514 0.35632 0.35774 0.35827 0.35954 Eigenvalues --- 0.35993 0.36277 0.36895 0.40771 0.42417 Eigenvalues --- 0.42772 0.43522 0.44099 0.46045 0.46405 Eigenvalues --- 0.46986 0.48154 0.48360 0.49135 0.49881 Eigenvalues --- 0.51002 0.51539 0.52206 0.52977 0.53548 Eigenvalues --- 0.54600 0.56406 0.57175 0.59348 0.60862 Eigenvalues --- 0.65072 0.67871 1.32361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.25547974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63517 0.36483 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18735 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15127 A28 1.94635 -0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08084 -0.00000 -0.00000 -0.00001 -0.00001 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00001 2.10300 A31 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05394 0.00000 0.00000 -0.00000 -0.00000 2.05394 A42 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 0.00000 -0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 0.00000 -0.00000 -0.00001 -0.00001 2.14695 A47 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 -0.00000 2.12027 A59 2.08862 -0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10876 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00933 D2 3.12548 0.00000 -0.00000 -0.00001 -0.00001 3.12547 D3 -0.00799 0.00000 0.00000 0.00001 0.00001 -0.00799 D4 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00002 0.00002 -0.81309 D6 1.73458 -0.00000 0.00000 0.00002 0.00002 1.73459 D7 2.95563 0.00000 0.00000 0.00002 0.00002 2.95565 D8 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12967 0.00000 -0.00000 0.00000 0.00000 -3.12967 D19 0.00973 -0.00000 -0.00000 0.00000 -0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00001 -0.00001 -0.87138 D21 -3.02773 0.00000 0.00000 -0.00001 -0.00001 -3.02773 D22 1.18529 0.00000 0.00000 -0.00001 -0.00001 1.18529 D23 2.25164 0.00000 0.00000 -0.00001 -0.00001 2.25163 D24 0.09528 0.00000 0.00000 -0.00001 -0.00001 0.09528 D25 -1.97488 0.00000 0.00000 -0.00001 -0.00001 -1.97489 D26 -0.00793 -0.00000 -0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 0.00001 0.00001 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00001 0.00001 -3.14051 D30 1.14929 -0.00000 -0.00000 -0.00000 -0.00001 1.14929 D31 -1.35164 -0.00000 -0.00000 -0.00001 -0.00001 -1.35165 D32 -2.66014 0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 -0.00000 -0.00001 0.76272 D35 -0.54577 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92430 0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 -0.00000 -0.00001 2.85794 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00001 0.00001 -0.03862 D40 -2.56382 0.00000 0.00000 0.00001 0.00001 -2.56381 D41 2.45076 0.00000 0.00000 0.00001 0.00001 2.45078 D42 -0.07443 0.00000 0.00000 0.00001 0.00001 -0.07442 D43 0.10019 -0.00000 -0.00000 -0.00001 -0.00001 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36107 -0.00000 -0.00000 -0.00001 -0.00001 -2.36108 D46 0.21177 0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85491 -0.00000 -0.00000 -0.00000 -0.00001 -2.85492 D48 0.30109 -0.00000 -0.00000 0.00000 -0.00000 0.30109 D49 -0.25974 0.00000 -0.00000 0.00000 -0.00000 -0.25974 D50 2.89627 0.00000 -0.00000 0.00000 0.00000 2.89627 D51 2.31864 -0.00000 -0.00000 0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03501 -0.00000 0.00000 -0.00000 -0.00000 0.03501 D54 3.04465 -0.00000 0.00000 -0.00000 0.00000 3.04466 D55 -2.51651 -0.00000 0.00000 -0.00001 -0.00000 -2.51651 D56 0.49313 0.00000 0.00000 -0.00000 -0.00000 0.49313 D57 1.19641 0.00000 0.00000 -0.00000 0.00000 1.19641 D58 -2.07714 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31373 -0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25823 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 -0.00000 -0.00000 2.69314 D73 2.76420 0.00000 -0.00000 0.00001 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09336 0.00000 0.00001 0.00008 0.00009 -0.09327 D76 3.02130 0.00000 0.00001 0.00007 0.00008 3.02139 D77 1.24511 0.00000 0.00001 0.00008 0.00009 1.24520 D78 -1.92341 0.00000 0.00001 0.00007 0.00008 -1.92333 D79 -2.68969 0.00000 0.00001 0.00007 0.00008 -2.68961 D80 0.42498 0.00000 0.00001 0.00007 0.00007 0.42506 D81 0.00550 -0.00000 -0.00000 -0.00001 -0.00001 0.00549 D82 -3.13557 -0.00000 -0.00000 -0.00001 -0.00001 -3.13558 D83 3.14028 0.00000 -0.00000 0.00000 0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D85 -3.13931 -0.00000 -0.00002 0.00002 0.00000 -3.13931 D86 0.00228 -0.00000 -0.00002 0.00002 0.00000 0.00228 D87 0.00174 -0.00000 -0.00002 0.00002 0.00000 0.00174 D88 -3.13986 -0.00000 -0.00002 0.00002 0.00001 -3.13985 D89 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D91 0.00021 0.00000 -0.00000 0.00000 0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 -0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 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 0.000343 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-5.108032D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728943 5.277893 7.316817 2 9 0 -1.125667 7.880372 3.771470 3 9 0 3.832395 9.717967 3.954494 4 8 0 3.138739 5.678170 4.877454 5 1 0 3.377151 5.429816 3.958290 6 7 0 5.322679 7.403093 0.970447 7 7 0 4.498292 5.999964 2.520826 8 7 0 4.998390 7.112412 3.111033 9 7 0 2.016011 7.547893 8.471431 10 7 0 -0.444681 9.372499 15.439437 11 6 0 4.713082 6.224592 1.238893 12 6 0 5.480093 7.934845 2.169626 13 6 0 4.933357 7.261369 4.555560 14 6 0 3.529292 6.988470 5.058566 15 6 0 2.380173 8.045005 4.919195 16 6 0 1.043559 7.521118 4.564406 17 6 0 0.089448 8.349204 4.105342 18 6 0 0.282174 9.779933 4.196260 19 6 0 1.557762 10.217373 4.183425 20 6 0 2.589072 9.396527 4.382506 21 6 0 3.037589 7.616442 6.290608 22 6 0 2.288343 6.928956 7.362217 23 6 0 1.086700 5.483316 8.893730 24 6 0 1.331646 6.744112 9.356568 25 6 0 0.942211 7.293458 10.668421 26 6 0 0.248464 6.521589 11.607193 27 6 0 -0.110373 7.050902 12.833818 28 6 0 0.222709 8.373333 13.143643 29 6 0 0.915551 9.154623 12.214995 30 6 0 1.269273 8.614601 10.990454 31 6 0 -0.146652 8.926262 14.413839 32 1 0 4.419986 5.514112 0.479306 33 1 0 5.925452 8.891623 2.398507 34 1 0 0.837036 6.467218 4.690675 35 1 0 -0.579546 10.399921 4.437387 36 1 0 3.644212 8.421667 6.691009 37 1 0 0.576087 4.668799 9.384874 38 1 0 -0.017322 5.494943 11.384279 39 1 0 -0.647594 6.444888 13.553950 40 1 0 1.173528 10.179505 12.455418 41 1 0 1.805867 9.213413 10.265648 42 1 0 5.276811 8.258732 4.810306 43 1 0 5.594755 6.525066 5.018681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243203 0.000000 3 F 5.953485 5.290807 0.000000 4 O 2.845741 4.925247 4.201544 0.000000 5 H 3.744246 5.129863 4.312250 0.981520 0.000000 6 N 7.596567 7.046609 4.060065 4.796838 4.075059 7 N 5.584999 6.060442 4.040095 2.739641 1.910060 8 N 5.634125 6.207255 2.976556 2.938638 2.485436 9 N 2.562897 5.663066 5.330215 4.203933 5.167919 10 N 9.352401 11.782684 12.260369 11.749232 12.726661 11 C 6.836848 6.576211 4.511515 4.002032 3.132332 12 C 6.901021 6.797422 3.013335 4.231648 3.727848 13 C 4.671936 6.140825 2.758310 2.414702 2.476508 14 C 3.356639 4.911288 2.959899 1.379209 1.913937 15 C 3.718817 3.692600 2.416278 2.485774 2.959141 16 C 3.616293 2.337382 3.602186 2.807888 3.191641 17 C 4.736504 1.344537 3.988223 4.126591 4.399254 18 C 5.665632 2.402248 3.558983 5.044645 5.344065 19 C 5.852000 3.582188 2.340037 4.856493 5.126554 20 C 5.129634 4.058495 1.353651 3.791211 4.066426 21 C 2.869577 4.873235 3.241227 2.400861 3.215018 22 C 1.743846 5.045207 4.666397 2.908897 3.875518 23 C 1.715031 6.072725 7.061669 4.514345 5.441287 24 C 2.543270 6.206673 6.654319 4.946137 5.920546 25 C 3.989324 7.224163 7.701184 6.400718 7.377531 26 C 4.705945 8.070507 9.034666 7.372546 8.335848 27 C 6.079798 9.156692 10.074773 8.703152 9.672939 28 C 6.767746 9.481495 9.963851 9.170442 10.148178 29 C 6.299428 8.779715 8.778452 8.418301 9.386524 30 C 4.984027 7.641241 7.569131 7.034650 8.002333 31 C 8.197327 10.738360 11.218623 10.596534 11.574145 32 H 7.351807 6.869629 5.485854 4.583908 3.632897 33 H 7.406720 7.254374 2.735841 4.923131 4.572840 34 H 3.017717 2.587305 4.481240 2.440352 2.839854 35 H 6.313114 2.662672 4.490375 6.026129 6.370787 36 H 3.734061 5.618582 3.033863 3.327351 4.060819 37 H 2.444776 6.687336 8.098559 5.282315 6.154098 38 H 4.431794 8.054413 9.373151 7.234160 8.165293 39 H 6.775813 9.898792 11.087512 9.497672 10.454934 40 H 7.123167 9.272716 8.918986 9.030482 9.980816 41 H 4.918317 7.248810 6.647711 6.580815 7.521124 42 H 5.268337 6.497235 2.224436 3.351889 3.512464 43 H 4.667052 6.968247 3.799082 2.601766 2.691053 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198767 6.630799 6.149642 0.000000 10 N 15.700086 14.237187 13.664720 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339656 7.201551 14.603345 13 C 3.608974 2.433221 1.453643 4.891528 12.322295 14 C 4.483400 2.890714 2.442642 3.774999 11.368313 15 C 4.966186 3.797472 3.315756 3.605290 10.973493 16 C 5.589396 4.292471 4.233205 4.026316 11.131432 17 C 6.173281 5.240946 5.159071 4.839057 11.392723 18 C 6.439094 5.905158 5.525946 5.124966 11.274012 19 C 5.693681 5.403470 4.756966 5.071795 11.463917 20 C 4.805053 4.318288 3.555086 4.523842 11.465599 21 C 5.794072 4.354068 3.769415 2.409213 9.945402 22 C 7.091314 5.402404 5.044857 1.299078 8.870277 23 C 9.187355 7.247054 7.169021 2.303136 7.766412 24 C 9.310726 7.570255 7.251714 1.377638 6.860398 25 C 10.641956 8.983438 8.579015 2.458567 5.385951 26 C 11.817998 10.044660 9.751698 3.743064 4.826411 27 C 13.053034 11.344694 10.983433 4.878416 3.505827 28 C 13.233963 11.694346 11.182590 5.072164 2.591219 29 C 12.203709 10.805777 10.184416 4.219818 3.506384 30 C 10.876507 9.433848 8.845799 2.835659 4.827577 31 C 14.593095 13.098950 12.550495 6.472189 1.157498 32 H 2.150424 2.099997 3.132906 8.590077 16.197459 33 H 2.149049 3.226985 2.129020 7.346410 14.521560 34 H 5.902284 4.281514 4.497601 4.105113 11.208004 35 H 7.472410 6.986935 6.609107 5.580725 11.050742 36 H 6.048106 4.897400 4.045266 2.566012 9.703511 37 H 10.040372 8.016910 8.055376 3.346183 7.734630 38 H 11.857679 9.960252 9.809189 4.102893 5.626934 39 H 13.960906 12.182280 11.890217 5.843237 3.488143 40 H 12.523118 11.279128 10.552448 4.848434 3.489159 41 H 10.101782 8.806684 8.111407 2.457098 5.644322 42 H 3.934303 3.309055 2.068598 4.953982 12.122474 43 H 4.151284 2.777993 2.083206 5.076915 12.376382 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612094 1.516208 0.000000 15 C 4.722393 4.145090 2.695378 1.567216 0.000000 16 C 5.119123 5.058555 3.898471 2.589744 1.478807 17 C 5.840248 5.742625 4.984930 3.820047 2.449962 18 C 6.404640 5.876220 5.301487 4.368021 2.816773 19 C 5.879508 4.964877 4.502342 3.883119 2.436575 20 C 4.945189 3.923182 3.175613 2.672042 1.469110 21 C 5.501304 4.801010 2.594302 1.467668 1.580075 22 C 6.623487 6.177546 3.870907 2.617308 2.687444 23 C 8.502745 8.397945 6.064484 4.789596 4.902270 24 C 8.809123 8.383292 6.024080 4.833443 4.741520 25 C 10.211658 9.655738 7.300503 6.185182 5.973790 26 C 11.292594 10.882780 8.498295 7.339368 7.182917 27 C 12.585341 12.073097 9.696034 8.585197 8.356574 28 C 12.903628 12.176264 9.858085 8.844196 8.509054 29 C 11.978362 11.101006 8.854045 7.920753 7.523634 30 C 10.614373 9.797963 7.527590 6.552807 6.198284 31 C 14.300183 13.511621 11.214456 10.236637 9.864569 32 H 1.080583 3.137030 4.464561 4.892514 5.502624 33 H 3.150809 1.079886 2.880080 4.054564 4.431662 34 H 5.195902 5.483393 4.174778 2.766819 2.218762 35 H 7.461612 6.923768 6.344806 5.376468 3.812834 36 H 5.974546 4.904117 2.751060 2.175347 2.208845 37 H 9.267806 9.315370 7.002106 5.728807 5.881818 38 H 11.217753 11.003841 8.617475 7.404305 7.351742 39 H 13.433020 13.014275 10.620013 9.482268 9.289066 40 H 12.408877 11.374644 9.222776 8.393197 7.925071 41 H 9.943202 8.982218 6.796821 5.918975 5.502687 42 H 4.148555 2.668223 1.085169 2.174632 2.906552 43 H 3.892869 3.180839 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446511 0.000000 19 C 2.771162 2.377414 1.348571 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639131 3.742174 4.081580 3.659911 2.647777 22 C 3.118956 4.178454 4.709147 4.631647 3.880466 23 C 4.785138 5.668905 6.416728 6.694786 6.158042 24 C 4.863285 5.629809 6.078353 6.235068 5.775613 25 C 6.109100 6.701926 6.964702 7.140263 6.829918 26 C 7.157659 7.722903 8.095670 8.395559 8.120333 27 C 8.362765 8.826767 9.066924 9.361544 9.176799 28 C 8.660449 9.039316 9.057468 9.244909 9.132586 29 C 7.824080 8.191314 8.067979 8.126991 8.012932 30 C 6.522327 6.990507 6.963723 6.999124 6.783676 31 C 10.020097 10.327335 10.262142 10.451476 10.408313 32 H 5.667131 6.319766 7.009598 6.635773 5.801755 33 H 5.513826 6.104625 5.988956 4.901047 3.914411 34 H 1.081343 2.107931 3.395055 3.852325 3.427163 35 H 3.307281 2.182486 1.088618 2.160071 3.324147 36 H 3.478049 4.396280 4.401359 3.723682 2.718981 37 H 5.620602 6.454119 7.289155 7.668469 7.171276 38 H 7.193158 7.819279 8.373676 8.754115 8.428551 39 H 9.210330 9.666740 9.977643 10.339341 10.163836 40 H 8.327784 8.616786 8.316722 8.280999 8.233391 41 H 5.995760 6.453086 6.283316 6.169516 5.937870 42 H 4.304063 5.235828 5.257138 4.249773 2.949835 43 H 4.681011 5.871121 6.284429 5.534265 4.205251 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890043 2.424738 0.000000 24 C 3.615426 2.219655 1.365219 0.000000 25 C 4.864173 3.588304 2.539098 1.474585 0.000000 26 C 6.102786 4.727248 3.023827 2.507611 1.399414 27 C 7.283070 5.975545 4.406201 3.776879 2.419858 28 C 7.447182 6.306977 5.211568 4.269197 2.794733 29 C 6.478226 5.512496 4.953644 3.762221 2.420028 30 C 5.119748 4.128439 3.772868 2.484392 1.398604 31 C 8.822805 7.722940 6.621679 5.702906 4.228454 32 H 6.332617 7.343034 9.050651 9.479268 10.912336 33 H 5.011416 6.459028 8.787377 8.609847 9.786639 34 H 2.953461 3.075163 4.323895 4.700198 6.035494 35 H 4.926038 5.369079 6.841665 6.419964 7.126826 36 H 1.084759 2.125345 4.475127 3.907346 4.938975 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852779 2.724304 2.737106 2.160512 39 H 8.228563 6.869615 5.064588 4.650264 3.402033 40 H 6.931731 6.144069 5.894688 4.629233 3.402371 41 H 4.457398 3.725781 4.038934 2.673717 2.143445 42 H 2.760063 4.148674 6.475672 6.207004 7.351056 43 H 3.057449 4.072794 6.035214 6.085995 7.359087 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420971 1.397437 0.000000 30 C 2.408966 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926712 13.248391 13.644695 12.777354 11.402818 33 H 11.074527 12.194883 12.175707 11.024142 9.776415 34 H 6.941728 8.218824 8.686964 7.990226 6.669730 35 H 8.193484 9.051857 8.974941 8.017311 7.039047 36 H 6.269790 7.328711 7.303800 6.204614 4.915565 37 H 2.911850 4.247454 5.289309 5.314832 4.315988 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867244 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631316 9.739474 9.746876 8.640175 7.374363 43 H 8.484770 9.690272 9.914130 8.977553 7.664074 31 32 33 34 35 31 C 0.000000 32 H 15.055502 0.000000 33 H 13.462535 4.166214 0.000000 34 H 10.077423 5.610844 6.084714 0.000000 35 H 10.093991 8.033234 6.981904 4.187722 0.000000 36 H 8.617851 6.902243 4.883696 3.962505 5.180003 37 H 6.628637 9.736491 9.759982 5.033677 7.658908 38 H 4.579181 11.773212 11.295933 6.817594 8.522571 39 H 2.673493 14.053222 13.177077 8.986784 9.937739 40 H 2.673744 13.256419 11.197361 8.613103 8.210401 41 H 4.593721 10.783828 8.886306 6.289718 6.408325 42 H 11.049316 5.198524 2.576443 4.789095 6.246653 43 H 11.269360 4.796669 3.546162 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545657 0.000000 38 H 6.633199 2.243272 0.000000 39 H 8.332300 4.693942 2.450941 0.000000 40 H 6.513270 6.336644 4.950816 4.297746 0.000000 41 H 4.096879 4.789743 4.289799 4.949459 2.475536 42 H 2.495791 7.477372 8.881638 10.716339 8.886734 43 H 3.193493 6.906257 8.548532 10.574695 9.391870 41 42 43 41 H 0.000000 42 H 6.536025 0.000000 43 H 7.008106 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200931 0.0637574 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3207302059 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000052 -0.000017 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1944 63. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1155 225. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001073 0.000000025 -0.000000473 2 9 0.000000826 0.000002045 -0.000000441 3 9 0.000001530 -0.000000226 0.000000565 4 8 -0.000000373 -0.000000340 -0.000000280 5 1 -0.000000559 0.000000208 -0.000000173 6 7 0.000000934 -0.000000130 0.000000558 7 7 -0.000000121 -0.000000144 0.000000142 8 7 0.000000266 -0.000000623 0.000000285 9 7 -0.000000114 -0.000000162 0.000000229 10 7 -0.000000861 0.000000144 0.000001183 11 6 0.000000450 0.000000035 0.000000210 12 6 0.000000861 -0.000000339 0.000000364 13 6 0.000000476 -0.000000795 0.000000245 14 6 0.000000237 0.000000286 0.000000179 15 6 0.000000408 -0.000000305 0.000000233 16 6 0.000000384 0.000000939 -0.000000206 17 6 0.000000430 0.000001106 -0.000000303 18 6 0.000001353 0.000001683 0.000000137 19 6 0.000001368 0.000000589 0.000000406 20 6 0.000001258 0.000000432 0.000000517 21 6 0.000000036 -0.000000067 -0.000000046 22 6 -0.000000478 -0.000000193 -0.000000163 23 6 -0.000001368 0.000000100 -0.000000629 24 6 -0.000000649 -0.000000164 -0.000000314 25 6 -0.000000744 -0.000000239 -0.000000298 26 6 -0.000001220 -0.000000158 -0.000000484 27 6 -0.000001297 -0.000000332 -0.000000406 28 6 -0.000000531 -0.000000148 -0.000000183 29 6 -0.000000095 -0.000000394 0.000000041 30 6 -0.000000235 -0.000000261 0.000000057 31 6 -0.000000464 -0.000001234 -0.000001369 32 1 0.000000162 0.000000200 0.000000055 33 1 0.000001271 -0.000000726 0.000000902 34 1 -0.000000085 0.000000979 -0.000000405 35 1 0.000001551 0.000001466 0.000000048 36 1 0.000000399 -0.000000602 0.000000409 37 1 -0.000001588 0.000000273 -0.000000807 38 1 -0.000001542 0.000000149 -0.000000704 39 1 -0.000001503 -0.000000055 -0.000000669 40 1 0.000000220 -0.000000644 0.000000329 41 1 0.000000137 -0.000000511 0.000000274 42 1 0.000000555 -0.000000860 0.000000618 43 1 -0.000000210 -0.000001007 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001435 RMS 0.000000130 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 27 80 Trust test= 0.00D+00 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00048 0.00142 0.00288 0.00316 0.00941 Eigenvalues --- 0.01232 0.01522 0.01543 0.01598 0.01822 Eigenvalues --- 0.01869 0.01948 0.01977 0.02042 0.02115 Eigenvalues --- 0.02134 0.02168 0.02175 0.02187 0.02216 Eigenvalues --- 0.02231 0.02237 0.02253 0.02291 0.02423 Eigenvalues --- 0.02451 0.02536 0.02597 0.02635 0.02842 Eigenvalues --- 0.03058 0.03772 0.04186 0.05327 0.05621 Eigenvalues --- 0.05766 0.05899 0.06573 0.06742 0.07544 Eigenvalues --- 0.07758 0.08535 0.09167 0.10124 0.12598 Eigenvalues --- 0.13044 0.14288 0.15808 0.15892 0.15939 Eigenvalues --- 0.15998 0.16006 0.16011 0.16019 0.16132 Eigenvalues --- 0.16698 0.17690 0.19826 0.20522 0.21245 Eigenvalues --- 0.22006 0.22412 0.22849 0.22900 0.23994 Eigenvalues --- 0.24191 0.24331 0.24397 0.24698 0.24996 Eigenvalues --- 0.25264 0.25868 0.26098 0.27058 0.27884 Eigenvalues --- 0.29236 0.30018 0.30901 0.31897 0.32400 Eigenvalues --- 0.33255 0.34199 0.34411 0.35006 0.35096 Eigenvalues --- 0.35301 0.35356 0.35410 0.35472 0.35476 Eigenvalues --- 0.35531 0.35642 0.35779 0.35829 0.35942 Eigenvalues --- 0.35991 0.36262 0.36822 0.40740 0.42396 Eigenvalues --- 0.42770 0.43752 0.44045 0.46045 0.46488 Eigenvalues --- 0.46966 0.48001 0.48310 0.49230 0.49888 Eigenvalues --- 0.51006 0.51507 0.52223 0.53039 0.53511 Eigenvalues --- 0.54575 0.56425 0.57187 0.59325 0.60876 Eigenvalues --- 0.65067 0.67744 1.34848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.52362291D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.29261 0.55578 0.15160 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 -0.00000 0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 0.00000 2.53158 R12 2.74699 -0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 0.00000 2.60336 R15 2.18735 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 -0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 -0.00000 0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 -0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 -0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 -0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15127 -0.00000 -0.00000 0.00000 -0.00000 2.15126 A28 1.94635 0.00000 -0.00000 -0.00000 -0.00000 1.94634 A29 2.08083 0.00000 0.00001 -0.00000 0.00000 2.08083 A30 2.10300 -0.00000 -0.00000 0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 0.00000 0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05394 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 -0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 -0.00000 0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 0.00000 -0.00000 2.21214 A58 2.12027 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 0.00000 2.07429 A61 2.10877 0.00000 -0.00000 0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 -0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 -0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 0.00000 3.14186 D1 0.00933 0.00000 0.00000 -0.00000 0.00000 0.00934 D2 3.12547 0.00000 0.00001 0.00000 0.00001 3.12548 D3 -0.00799 -0.00000 -0.00000 0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 -0.00000 0.00000 3.13974 D5 -0.81309 -0.00000 -0.00001 -0.00000 -0.00001 -0.81310 D6 1.73459 -0.00000 -0.00001 -0.00000 -0.00001 1.73458 D7 2.95565 -0.00000 -0.00001 -0.00000 -0.00001 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 -0.00000 0.00000 3.13428 D18 -3.12967 -0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 -0.00000 0.00973 D20 -0.87138 -0.00000 0.00000 0.00000 0.00001 -0.87137 D21 -3.02773 0.00000 0.00001 0.00001 0.00001 -3.02772 D22 1.18529 -0.00000 0.00000 0.00001 0.00001 1.18530 D23 2.25163 0.00000 0.00001 0.00001 0.00001 2.25165 D24 0.09528 0.00000 0.00001 0.00001 0.00002 0.09529 D25 -1.97489 -0.00000 0.00001 0.00001 0.00002 -1.97487 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00001 -0.00000 -0.00001 -3.12562 D28 0.00156 -0.00000 -0.00000 0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 0.00000 1.14929 D31 -1.35165 0.00000 0.00000 -0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 -0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 0.00000 -0.92431 D37 2.85794 0.00000 0.00000 -0.00000 0.00000 2.85794 D38 1.54945 -0.00000 0.00000 -0.00000 0.00000 1.54945 D39 -0.03862 0.00000 -0.00001 0.00000 -0.00001 -0.03863 D40 -2.56381 0.00000 -0.00000 0.00000 -0.00000 -2.56382 D41 2.45078 0.00000 -0.00001 0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 -0.00001 0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00001 -0.00000 0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 0.00001 -0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 -0.00001 -0.00000 -2.85492 D48 0.30109 0.00000 0.00000 -0.00001 -0.00001 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00001 -0.25974 D50 2.89627 -0.00000 -0.00000 -0.00000 -0.00001 2.89626 D51 2.31863 -0.00000 0.00000 -0.00001 -0.00001 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00001 -0.00001 -0.80856 D53 0.03501 0.00000 0.00000 0.00001 0.00001 0.03503 D54 3.04466 0.00000 -0.00000 0.00001 0.00001 3.04466 D55 -2.51651 0.00000 0.00000 0.00001 0.00001 -2.51650 D56 0.49313 -0.00000 0.00000 0.00001 0.00001 0.49314 D57 1.19641 -0.00000 -0.00000 0.00001 0.00001 1.19642 D58 -2.07713 -0.00000 -0.00000 0.00001 0.00001 -2.07712 D59 -0.21352 -0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 0.00000 0.00000 -2.56587 D61 2.31372 -0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 0.00000 -0.00000 3.13344 D64 -0.20372 -0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 0.00000 0.00001 0.47167 D69 0.48558 -0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00001 -0.00001 2.76419 D74 -0.24084 0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09327 -0.00000 -0.00006 0.00000 -0.00006 -0.09333 D76 3.02139 -0.00000 -0.00006 0.00000 -0.00005 3.02134 D77 1.24520 -0.00000 -0.00006 0.00000 -0.00005 1.24514 D78 -1.92333 -0.00000 -0.00005 0.00000 -0.00005 -1.92338 D79 -2.68961 -0.00000 -0.00005 0.00000 -0.00005 -2.68966 D80 0.42506 -0.00000 -0.00005 0.00000 -0.00005 0.42501 D81 0.00549 0.00000 0.00000 -0.00000 0.00000 0.00549 D82 -3.13558 0.00000 0.00001 -0.00000 0.00001 -3.13558 D83 3.14028 -0.00000 -0.00000 0.00000 -0.00000 3.14028 D84 -0.00079 0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13931 0.00000 -0.00001 -0.00000 -0.00001 -3.13931 D86 0.00228 -0.00000 -0.00001 -0.00000 -0.00001 0.00227 D87 0.00174 -0.00000 -0.00001 -0.00000 -0.00001 0.00173 D88 -3.13985 -0.00000 -0.00001 -0.00000 -0.00001 -3.13987 D89 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000217 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-5.522622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728858 5.277926 7.316789 2 9 0 -1.125669 7.880318 3.771387 3 9 0 3.832364 9.717971 3.954471 4 8 0 3.138747 5.678176 4.877467 5 1 0 3.377165 5.429821 3.958305 6 7 0 5.322736 7.403090 0.970477 7 7 0 4.498320 5.999973 2.520852 8 7 0 4.998405 7.112427 3.111059 9 7 0 2.015990 7.547904 8.471430 10 7 0 -0.444569 9.372469 15.439494 11 6 0 4.713136 6.224590 1.238921 12 6 0 5.480126 7.934852 2.169655 13 6 0 4.933349 7.261395 4.555584 14 6 0 3.529279 6.988483 5.058571 15 6 0 2.380150 8.045000 4.919171 16 6 0 1.043548 7.521095 4.564361 17 6 0 0.089434 8.349166 4.105279 18 6 0 0.282140 9.779899 4.196197 19 6 0 1.557723 10.217352 4.183379 20 6 0 2.589041 9.396521 4.382475 21 6 0 3.037548 7.616460 6.290600 22 6 0 2.288298 6.928975 7.362206 23 6 0 1.086628 5.483345 8.893708 24 6 0 1.331612 6.744128 9.356561 25 6 0 0.942204 7.293465 10.668427 26 6 0 0.248435 6.521603 11.607189 27 6 0 -0.110373 7.050907 12.833828 28 6 0 0.222762 8.373319 13.143675 29 6 0 0.915625 9.154601 12.215036 30 6 0 1.269318 8.614590 10.990482 31 6 0 -0.146568 8.926237 14.413884 32 1 0 4.420056 5.514102 0.479336 33 1 0 5.925479 8.891632 2.398537 34 1 0 0.837037 6.467192 4.690627 35 1 0 -0.579591 10.399876 4.437311 36 1 0 3.644155 8.421697 6.691004 37 1 0 0.575999 4.668834 9.384845 38 1 0 -0.017391 5.494972 11.384258 39 1 0 -0.647612 6.444899 13.553952 40 1 0 1.173643 10.179469 12.455477 41 1 0 1.805929 9.213395 10.265683 42 1 0 5.276785 8.258766 4.810326 43 1 0 5.594749 6.525105 5.018722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243152 0.000000 3 F 5.953480 5.290802 0.000000 4 O 2.845747 4.925250 4.201544 0.000000 5 H 3.744249 5.129853 4.312245 0.981520 0.000000 6 N 7.596576 7.046615 4.060062 4.796844 4.075065 7 N 5.585006 6.060428 4.040083 2.739640 1.910062 8 N 5.634137 6.207252 2.976551 2.938640 2.485440 9 N 2.562897 5.663121 5.330228 4.203931 5.167918 10 N 9.352401 11.782833 12.260395 11.749228 12.726658 11 C 6.836853 6.576204 4.511505 4.002035 3.132336 12 C 6.901033 6.797430 3.013337 4.231654 3.727854 13 C 4.671955 6.140825 2.758309 2.414702 2.476512 14 C 3.356646 4.911289 2.959899 1.379209 1.913936 15 C 3.718797 3.692601 2.416279 2.485772 2.959132 16 C 3.616257 2.337382 3.602184 2.807890 3.191629 17 C 4.736457 1.344537 3.988220 4.126594 4.399245 18 C 5.665584 2.402249 3.558983 5.044647 5.344058 19 C 5.851963 3.582186 2.340037 4.856492 5.126546 20 C 5.129613 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873237 3.241231 2.400861 3.215016 22 C 1.743846 5.045217 4.666401 2.908898 3.875517 23 C 1.715031 6.072719 7.061670 4.514348 5.441289 24 C 2.543270 6.206717 6.654329 4.946137 5.920546 25 C 3.989323 7.224242 7.701199 6.400717 7.377530 26 C 4.705945 8.070568 9.034678 7.372546 8.335848 27 C 6.079798 9.156778 10.074790 8.703151 9.672939 28 C 6.767746 9.481619 9.963874 9.170439 10.148175 29 C 6.299427 8.779858 8.778479 8.418297 9.386521 30 C 4.984027 7.641365 7.569156 7.034646 8.002330 31 C 8.197326 10.738498 11.218649 10.596530 11.574142 32 H 7.351809 6.869618 5.485842 4.583910 3.632899 33 H 7.406734 7.254390 2.735854 4.923137 4.572846 34 H 3.017685 2.587305 4.481236 2.440353 2.839838 35 H 6.313058 2.662674 4.490376 6.026129 6.370778 36 H 3.734068 5.618583 3.033869 3.327350 4.060819 37 H 2.444776 6.687317 8.098559 5.282319 6.154101 38 H 4.431794 8.054438 9.373157 7.234162 8.165294 39 H 6.775813 9.898866 11.087526 9.497672 10.454934 40 H 7.123166 9.272883 8.919018 9.030476 9.980811 41 H 4.918316 7.248949 6.647739 6.580809 7.521119 42 H 5.268354 6.497234 2.224437 3.351889 3.512467 43 H 4.667085 6.968247 3.799082 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630794 6.149636 0.000000 10 N 15.700087 14.237177 13.664702 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197962 1.339657 7.201551 14.603335 13 C 3.608974 2.433222 1.453643 4.891515 12.322261 14 C 4.483403 2.890711 2.442641 3.774997 11.368308 15 C 4.966190 3.797461 3.315753 3.605311 10.973532 16 C 5.589399 4.292457 4.233201 4.026358 11.131514 17 C 6.173289 5.240934 5.159069 4.839103 11.392837 18 C 6.439107 5.905150 5.525947 5.125004 11.274123 19 C 5.693693 5.403461 4.756966 5.071819 11.463993 20 C 4.805059 4.318278 3.555084 4.523862 11.465646 21 C 5.794076 4.354065 3.769415 2.409212 9.945400 22 C 7.091319 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247058 7.169026 2.303136 7.766413 24 C 9.310731 7.570253 7.251712 1.377638 6.860398 25 C 10.641961 8.983433 8.579007 2.458567 5.385952 26 C 11.818003 10.044658 9.751693 3.743064 4.826412 27 C 13.053038 11.344690 10.983425 4.878415 3.505829 28 C 13.233965 11.694338 11.182576 5.072164 2.591219 29 C 12.203710 10.805766 10.184398 4.219818 3.506383 30 C 10.876509 9.433839 8.845784 2.835659 4.827576 31 C 14.593097 13.098940 12.550479 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197466 33 H 2.149049 3.226985 2.129020 7.346410 14.521545 34 H 5.902281 4.281496 4.497593 4.105161 11.208091 35 H 7.472425 6.986926 6.609108 5.580762 11.050874 36 H 6.048109 4.897398 4.045267 2.565999 9.703490 37 H 10.040381 8.016915 8.055384 3.346183 7.734631 38 H 11.857686 9.960253 9.809190 4.102894 5.626935 39 H 13.960911 12.182277 11.890211 5.843237 3.488146 40 H 12.523118 11.279115 10.552426 4.848434 3.489157 41 H 10.101782 8.806671 8.111388 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953968 12.122436 43 H 4.151281 2.777998 2.083207 5.076891 12.376321 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722388 4.145096 2.695377 1.567213 0.000000 16 C 5.119116 5.058561 3.898470 2.589745 1.478807 17 C 5.840244 5.742635 4.984930 3.820047 2.449963 18 C 6.404641 5.876234 5.301487 4.368021 2.816774 19 C 5.879507 4.964890 4.502340 3.883116 2.436573 20 C 4.945185 3.923190 3.175611 2.672040 1.469111 21 C 5.501305 4.801015 2.594303 1.467668 1.580075 22 C 6.623489 6.177551 3.870907 2.617309 2.687446 23 C 8.502750 8.397952 6.064490 4.789599 4.902267 24 C 8.809126 8.383294 6.024073 4.833443 4.741533 25 C 10.211660 9.655737 7.300488 6.185181 5.973813 26 C 11.292597 10.882781 8.498285 7.339368 7.182934 27 C 12.585344 12.073095 9.696017 8.585195 8.356597 28 C 12.903630 12.176257 9.858058 8.844192 8.509088 29 C 11.978362 11.100997 8.854012 7.920748 7.523676 30 C 10.614373 9.797956 7.527561 6.552802 6.198323 31 C 14.300184 13.511613 11.214425 10.236632 9.864607 32 H 1.080583 3.137030 4.464561 4.892513 5.502617 33 H 3.150809 1.079886 2.880078 4.054570 4.431675 34 H 5.195890 5.483393 4.174777 2.766820 2.218763 35 H 7.461613 6.923784 6.344805 5.376466 3.812833 36 H 5.974546 4.904121 2.751061 2.175347 2.208846 37 H 9.267812 9.315380 7.002115 5.728811 5.881810 38 H 11.217758 11.003846 8.617474 7.404307 7.351748 39 H 13.433024 13.014275 10.620001 9.482268 9.289086 40 H 12.408876 11.374631 9.222735 8.393189 7.925120 41 H 9.943201 8.982209 6.796785 5.918968 5.502733 42 H 4.148554 2.668222 1.085169 2.174632 2.906551 43 H 3.892871 3.180834 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771159 2.377412 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639135 3.742174 4.081577 3.659904 2.647775 22 C 3.118965 4.178459 4.709146 4.631642 3.880467 23 C 4.785136 5.668896 6.416711 6.694770 6.158036 24 C 4.863316 5.629842 6.078377 6.235081 5.775625 25 C 6.109150 6.701988 6.964755 7.140297 6.829942 26 C 7.157696 7.722948 8.095705 8.395579 8.120349 27 C 8.362816 8.826832 9.066980 9.361580 9.176824 28 C 8.660520 9.039412 9.057558 9.244971 9.132625 29 C 7.824164 8.191427 8.068091 8.127069 8.012980 30 C 6.522403 6.990608 6.963820 6.999192 6.783719 31 C 10.020175 10.327442 10.262245 10.451547 10.408357 32 H 5.667121 6.319758 7.009595 6.635770 5.801749 33 H 5.513839 6.104643 5.988980 4.901070 3.914428 34 H 1.081342 2.107931 3.395056 3.852322 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396280 4.401354 3.723675 2.718979 37 H 5.620592 6.454100 7.289129 7.668447 7.171266 38 H 7.193175 7.819295 8.373682 8.754114 8.428554 39 H 9.210373 9.666794 9.977688 10.339369 10.163856 40 H 8.327880 8.616921 8.316859 8.281097 8.233451 41 H 5.995847 6.453203 6.283433 6.169600 5.937923 42 H 4.304063 5.235827 5.257136 4.249770 2.949832 43 H 4.681011 5.871122 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332616 7.343035 9.050655 9.479272 10.912341 33 H 5.011423 6.459034 8.787386 8.609849 9.786637 34 H 2.953469 3.075181 4.323903 4.700239 6.035552 35 H 4.926031 5.369074 6.841640 6.419986 7.126883 36 H 1.084759 2.125342 4.475127 3.907338 4.938962 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475677 6.206995 7.351038 43 H 3.057451 4.072793 6.035225 6.085981 7.359057 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248397 13.644702 12.777360 11.402823 33 H 11.074527 12.194879 12.175698 11.024130 9.776406 34 H 6.941775 8.218882 8.687041 7.990312 6.669810 35 H 8.193520 9.051920 8.975047 8.017443 7.039159 36 H 6.269781 7.328699 7.303782 6.204591 4.915544 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631303 9.739455 9.746845 8.640137 7.374330 43 H 8.484750 9.690241 9.914081 8.977493 7.664021 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462523 4.166214 0.000000 34 H 10.077506 5.610827 6.084721 0.000000 35 H 10.094114 8.033233 6.981930 4.187722 0.000000 36 H 8.617832 6.902242 4.883703 3.962513 5.179995 37 H 6.628637 9.736495 9.759993 5.033678 7.658872 38 H 4.579181 11.773217 11.295937 6.817621 8.522571 39 H 2.673493 14.053229 13.177076 8.986836 9.937787 40 H 2.673744 13.256425 11.197344 8.613199 8.210566 41 H 4.593721 10.783832 8.886294 6.289804 6.408461 42 H 11.049281 5.198523 2.576441 4.789095 6.246650 43 H 11.269305 4.796672 3.546153 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633195 2.243272 0.000000 39 H 8.332290 4.693942 2.450941 0.000000 40 H 6.513244 6.336644 4.950816 4.297747 0.000000 41 H 4.096852 4.789742 4.289799 4.949459 2.475536 42 H 2.495792 7.477381 8.881636 10.716324 8.886687 43 H 3.193494 6.906274 8.548529 10.574670 9.391798 41 42 43 41 H 0.000000 42 H 6.535984 0.000000 43 H 7.008043 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200913 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3196249105 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000025 0.000003 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1771 1270. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3222 1788. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000993 0.000000094 -0.000000495 2 9 0.000000594 0.000001922 -0.000000476 3 9 0.000001346 -0.000000141 0.000000681 4 8 -0.000000444 -0.000000037 -0.000000207 5 1 -0.000000433 0.000000048 -0.000000221 6 7 0.000000836 -0.000000205 0.000000486 7 7 0.000000037 -0.000000184 0.000000095 8 7 0.000000397 -0.000000504 0.000000367 9 7 -0.000000295 -0.000000232 -0.000000062 10 7 -0.000000631 -0.000000485 -0.000000062 11 6 0.000000366 0.000000044 0.000000151 12 6 0.000000888 -0.000000471 0.000000526 13 6 0.000000248 -0.000000732 0.000000383 14 6 0.000000074 -0.000000226 0.000000159 15 6 0.000000431 0.000000339 0.000000062 16 6 0.000000368 0.000000899 -0.000000192 17 6 0.000000808 0.000001427 -0.000000155 18 6 0.000001332 0.000001176 0.000000126 19 6 0.000001594 0.000000841 0.000000385 20 6 0.000001065 0.000000222 0.000000387 21 6 0.000000120 -0.000000266 0.000000116 22 6 -0.000000338 -0.000000135 -0.000000078 23 6 -0.000001185 0.000000057 -0.000000562 24 6 -0.000000716 -0.000000085 -0.000000284 25 6 -0.000000714 -0.000000189 -0.000000242 26 6 -0.000001186 -0.000000080 -0.000000495 27 6 -0.000001159 -0.000000180 -0.000000463 28 6 -0.000000656 -0.000000344 -0.000000170 29 6 -0.000000193 -0.000000467 0.000000076 30 6 -0.000000221 -0.000000380 0.000000049 31 6 -0.000000627 -0.000000455 -0.000000121 32 1 0.000000156 0.000000266 -0.000000013 33 1 0.000001253 -0.000000720 0.000000837 34 1 -0.000000115 0.000000969 -0.000000405 35 1 0.000001535 0.000001597 0.000000071 36 1 0.000000364 -0.000000568 0.000000385 37 1 -0.000001595 0.000000198 -0.000000797 38 1 -0.000001556 0.000000073 -0.000000719 39 1 -0.000001514 -0.000000073 -0.000000650 40 1 0.000000176 -0.000000610 0.000000317 41 1 0.000000126 -0.000000474 0.000000244 42 1 0.000000611 -0.000000876 0.000000618 43 1 -0.000000154 -0.000001054 0.000000346 ------------------------------------------------------------------- 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 0.000000100 RMS 0.000000022 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 27 81 DE= -2.23D-11 DEPred=-5.52D-11 R= 4.03D-01 Trust test= 4.03D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00053 0.00203 0.00237 0.00354 0.00861 Eigenvalues --- 0.01175 0.01505 0.01546 0.01584 0.01822 Eigenvalues --- 0.01870 0.01957 0.01979 0.02028 0.02115 Eigenvalues --- 0.02133 0.02150 0.02171 0.02187 0.02216 Eigenvalues --- 0.02230 0.02236 0.02249 0.02287 0.02423 Eigenvalues --- 0.02433 0.02536 0.02591 0.02635 0.02831 Eigenvalues --- 0.03038 0.03768 0.04156 0.05321 0.05600 Eigenvalues --- 0.05771 0.05870 0.06535 0.06740 0.07530 Eigenvalues --- 0.07640 0.08513 0.09190 0.10094 0.12498 Eigenvalues --- 0.13084 0.14257 0.15816 0.15898 0.15941 Eigenvalues --- 0.15997 0.16006 0.16016 0.16019 0.16117 Eigenvalues --- 0.16668 0.17797 0.19745 0.20554 0.21231 Eigenvalues --- 0.22016 0.22450 0.22883 0.22914 0.23992 Eigenvalues --- 0.24223 0.24324 0.24388 0.24682 0.24996 Eigenvalues --- 0.25260 0.25866 0.26125 0.26947 0.27847 Eigenvalues --- 0.29339 0.29942 0.30885 0.31868 0.32373 Eigenvalues --- 0.33232 0.34242 0.34415 0.35013 0.35087 Eigenvalues --- 0.35295 0.35357 0.35411 0.35470 0.35474 Eigenvalues --- 0.35508 0.35629 0.35741 0.35812 0.35920 Eigenvalues --- 0.35992 0.36224 0.36829 0.40751 0.42422 Eigenvalues --- 0.42770 0.43784 0.44353 0.46046 0.46399 Eigenvalues --- 0.46927 0.47979 0.48352 0.49364 0.49878 Eigenvalues --- 0.51003 0.51266 0.52154 0.53037 0.53526 Eigenvalues --- 0.54509 0.56359 0.57133 0.59144 0.60847 Eigenvalues --- 0.65013 0.67424 1.34562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-9.90589800D-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: 0.63004 0.36996 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 0.00000 0.00000 -0.00000 0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 -0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 0.00000 1.86981 A3 1.79676 -0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 -0.00000 0.00000 1.96128 A19 1.87404 0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94634 0.00000 0.00000 -0.00000 0.00000 1.94635 A29 2.08083 0.00000 -0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 0.00000 0.00000 -0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 0.00000 -0.00000 2.11432 A43 2.10717 0.00000 0.00000 -0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 -0.00000 0.00000 0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 0.00000 -0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00001 -0.00001 -0.00000 -0.81310 D6 1.73458 -0.00000 0.00001 -0.00001 -0.00000 1.73458 D7 2.95564 -0.00000 0.00001 -0.00001 -0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 0.00000 0.00000 0.00000 -3.12967 D19 0.00973 0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 0.00000 -0.00000 -0.87137 D21 -3.02772 0.00000 -0.00000 0.00000 -0.00000 -3.02773 D22 1.18530 -0.00000 -0.00000 0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00001 0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 -0.00001 0.00000 -0.00001 0.09529 D25 -1.97487 -0.00000 -0.00001 0.00000 -0.00001 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 0.00000 -3.14051 D30 1.14929 -0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54578 0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 0.00000 0.00000 -0.92431 D37 2.85794 0.00000 -0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 0.00000 0.00000 0.10018 D44 2.67303 0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 0.00000 0.00000 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80856 0.00000 0.00000 -0.00000 0.00000 -0.80855 D53 0.03503 -0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 0.00000 -0.00000 -2.51650 D56 0.49314 0.00000 -0.00000 0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00001 1.19642 D58 -2.07712 0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 0.00000 -0.00000 2.92332 D67 -2.84762 0.00000 -0.00000 0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76419 0.00000 0.00000 -0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 0.00000 -0.24084 D75 -0.09333 0.00000 0.00002 -0.00003 -0.00001 -0.09334 D76 3.02134 0.00000 0.00002 -0.00003 -0.00001 3.02133 D77 1.24514 0.00000 0.00002 -0.00003 -0.00001 1.24514 D78 -1.92338 0.00000 0.00002 -0.00002 -0.00001 -1.92338 D79 -2.68966 0.00000 0.00002 -0.00003 -0.00001 -2.68966 D80 0.42501 0.00000 0.00002 -0.00002 -0.00001 0.42500 D81 0.00549 -0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14029 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13931 0.00000 0.00000 0.00003 0.00003 -3.13929 D86 0.00227 0.00000 0.00000 0.00003 0.00003 0.00230 D87 0.00173 0.00000 0.00000 0.00003 0.00003 0.00176 D88 -3.13987 0.00000 0.00000 0.00003 0.00003 -3.13983 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 -0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000017 0.000004 NO Predicted change in Energy=-3.806453D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728839 5.277931 7.316783 2 9 0 -1.125663 7.880328 3.771368 3 9 0 3.832374 9.717971 3.954481 4 8 0 3.138742 5.678176 4.877467 5 1 0 3.377160 5.429821 3.958305 6 7 0 5.322736 7.403089 0.970481 7 7 0 4.498320 5.999971 2.520855 8 7 0 4.998406 7.112423 3.111063 9 7 0 2.015989 7.547903 8.471432 10 7 0 -0.444560 9.372466 15.439500 11 6 0 4.713135 6.224589 1.238924 12 6 0 5.480127 7.934850 2.169660 13 6 0 4.933348 7.261390 4.555588 14 6 0 3.529277 6.988482 5.058573 15 6 0 2.380150 8.045002 4.919171 16 6 0 1.043549 7.521100 4.564355 17 6 0 0.089439 8.349174 4.105266 18 6 0 0.282148 9.779906 4.196184 19 6 0 1.557732 10.217356 4.183373 20 6 0 2.589047 9.396522 4.382477 21 6 0 3.037544 7.616460 6.290600 22 6 0 2.288291 6.928975 7.362205 23 6 0 1.086612 5.483349 8.893703 24 6 0 1.331606 6.744128 9.356561 25 6 0 0.942203 7.293464 10.668429 26 6 0 0.248460 6.521593 11.607203 27 6 0 -0.110345 7.050896 12.833843 28 6 0 0.222766 8.373317 13.143679 29 6 0 0.915604 9.154608 12.215028 30 6 0 1.269294 8.614596 10.990474 31 6 0 -0.146562 8.926234 14.413889 32 1 0 4.420055 5.514103 0.479338 33 1 0 5.925480 8.891629 2.398543 34 1 0 0.837034 6.467198 4.690621 35 1 0 -0.579583 10.399885 4.437291 36 1 0 3.644151 8.421695 6.691006 37 1 0 0.575977 4.668841 9.384837 38 1 0 -0.017345 5.494954 11.384282 39 1 0 -0.647563 6.444881 13.553977 40 1 0 1.173604 10.179482 12.455461 41 1 0 1.805886 9.213409 10.265666 42 1 0 5.276788 8.258759 4.810332 43 1 0 5.594745 6.525097 5.018726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243151 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744250 5.129849 4.312246 0.981520 0.000000 6 N 7.596574 7.046600 4.060063 4.796842 4.075064 7 N 5.585006 6.060422 4.040086 2.739640 1.910061 8 N 5.634138 6.207246 2.976552 2.938639 2.485439 9 N 2.562897 5.663134 5.330225 4.203931 5.167917 10 N 9.352401 11.782855 12.260391 11.749228 12.726658 11 C 6.836853 6.576193 4.511508 4.002034 3.132334 12 C 6.901033 6.797419 3.013336 4.231652 3.727853 13 C 4.671957 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911289 2.959898 1.379209 1.913936 15 C 3.718795 3.692600 2.416279 2.485772 2.959132 16 C 3.616254 2.337382 3.602184 2.807889 3.191627 17 C 4.736455 1.344537 3.988220 4.126593 4.399242 18 C 5.665584 2.402249 3.558983 5.044647 5.344055 19 C 5.851962 3.582187 2.340037 4.856492 5.126545 20 C 5.129611 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873239 3.241227 2.400860 3.215016 22 C 1.743845 5.045222 4.666398 2.908898 3.875517 23 C 1.715031 6.072725 7.061667 4.514349 5.441289 24 C 2.543270 6.206731 6.654325 4.946137 5.920546 25 C 3.989323 7.224260 7.701196 6.400717 7.377530 26 C 4.705945 8.070607 9.034679 7.372545 8.335848 27 C 6.079799 9.156816 10.074789 8.703151 9.672939 28 C 6.767746 9.481641 9.963870 9.170439 10.148175 29 C 6.299427 8.779861 8.778472 8.418297 9.386521 30 C 4.984027 7.641365 7.569148 7.034646 8.002330 31 C 8.197326 10.738520 11.218645 10.596530 11.574142 32 H 7.351807 6.869605 5.485845 4.583909 3.632898 33 H 7.406733 7.254378 2.735851 4.923135 4.572845 34 H 3.017682 2.587304 4.481237 2.440353 2.839837 35 H 6.313058 2.662673 4.490376 6.026129 6.370776 36 H 3.734069 5.618585 3.033863 3.327350 4.060819 37 H 2.444776 6.687321 8.098555 5.282320 6.154102 38 H 4.431794 8.054492 9.373160 7.234161 8.165294 39 H 6.775813 9.898915 11.087527 9.497671 10.454934 40 H 7.123166 9.272875 8.919008 9.030477 9.980811 41 H 4.918316 7.248930 6.647728 6.580810 7.521119 42 H 5.268356 6.497233 2.224435 3.351889 3.512467 43 H 4.667088 6.968245 3.799080 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630794 6.149635 0.000000 10 N 15.700084 14.237176 13.664700 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201549 14.603332 13 C 3.608974 2.433222 1.453643 4.891514 12.322259 14 C 4.483401 2.890711 2.442641 3.774997 11.368307 15 C 4.966187 3.797461 3.315753 3.605313 10.973535 16 C 5.589391 4.292455 4.233198 4.026365 11.131523 17 C 6.173277 5.240929 5.159065 4.839115 11.392854 18 C 6.439094 5.905145 5.525942 5.125016 11.274142 19 C 5.693683 5.403458 4.756963 5.071827 11.464004 20 C 4.805054 4.318278 3.555083 4.523864 11.465649 21 C 5.794074 4.354065 3.769415 2.409212 9.945399 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187360 7.247058 7.169027 2.303136 7.766413 24 C 9.310729 7.570253 7.251711 1.377638 6.860399 25 C 10.641958 8.983433 8.579006 2.458567 5.385952 26 C 11.818001 10.044656 9.751690 3.743064 4.826412 27 C 13.053036 11.344688 10.983422 4.878415 3.505829 28 C 13.233963 11.694337 11.182574 5.072164 2.591219 29 C 12.203707 10.805767 10.184399 4.219818 3.506383 30 C 10.876506 9.433839 8.845785 2.835659 4.827576 31 C 14.593094 13.098939 12.550477 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197465 33 H 2.149049 3.226986 2.129020 7.346408 14.521542 34 H 5.902275 4.281495 4.497592 4.105166 11.208098 35 H 7.472411 6.986922 6.609104 5.580778 11.050901 36 H 6.048108 4.897399 4.045268 2.565997 9.703488 37 H 10.040379 8.016916 8.055384 3.346183 7.734632 38 H 11.857684 9.960251 9.809185 4.102893 5.626936 39 H 13.960909 12.182275 11.890207 5.843237 3.488146 40 H 12.523115 11.279116 10.552428 4.848434 3.489157 41 H 10.101780 8.806673 8.111391 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953967 12.122433 43 H 4.151283 2.777997 2.083207 5.076889 12.376318 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722386 4.145093 2.695378 1.567214 0.000000 16 C 5.119110 5.058554 3.898470 2.589745 1.478807 17 C 5.840234 5.742625 4.984929 3.820047 2.449963 18 C 6.404631 5.876224 5.301486 4.368021 2.816774 19 C 5.879501 4.964882 4.502340 3.883117 2.436574 20 C 4.945183 3.923186 3.175611 2.672040 1.469111 21 C 5.501303 4.801013 2.594304 1.467668 1.580074 22 C 6.623488 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397951 6.064491 4.789600 4.902267 24 C 8.809125 8.383292 6.024072 4.833443 4.741535 25 C 10.211659 9.655734 7.300486 6.185180 5.973816 26 C 11.292597 10.882777 8.498279 7.339367 7.182942 27 C 12.585344 12.073091 9.696012 8.585195 8.356605 28 C 12.903628 12.176255 9.858056 8.844192 8.509091 29 C 11.978360 11.100996 8.854014 7.920748 7.523674 30 C 10.614372 9.797955 7.527563 6.552803 6.198319 31 C 14.300183 13.511610 11.214423 10.236631 9.864610 32 H 1.080583 3.137030 4.464560 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195886 5.483389 4.174777 2.766821 2.218763 35 H 7.461603 6.923773 6.344806 5.376467 3.812834 36 H 5.974545 4.904120 2.751063 2.175347 2.208845 37 H 9.267812 9.315379 7.002117 5.728811 5.881810 38 H 11.217757 11.003842 8.617465 7.404306 7.351761 39 H 13.433024 13.014271 10.619993 9.482267 9.289096 40 H 12.408874 11.374630 9.222740 8.393190 7.925114 41 H 9.943199 8.982209 6.796792 5.918969 5.502724 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892871 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659906 2.647774 22 C 3.118968 4.178464 4.709152 4.631645 3.880467 23 C 4.785138 5.668901 6.416717 6.694773 6.158036 24 C 4.863323 5.629854 6.078389 6.235088 5.775627 25 C 6.109158 6.702003 6.964771 7.140306 6.829945 26 C 7.157716 7.722978 8.095736 8.395600 8.120359 27 C 8.362834 8.826862 9.067011 9.361601 9.176833 28 C 8.660529 9.039428 9.057576 9.244982 9.132628 29 C 7.824163 8.191429 8.068094 8.127069 8.012977 30 C 6.522400 6.990607 6.963819 6.999189 6.783714 31 C 10.020185 10.327459 10.262264 10.451558 10.408360 32 H 5.667115 6.319748 7.009585 6.635764 5.801747 33 H 5.513832 6.104632 5.988969 4.901061 3.914422 34 H 1.081342 2.107931 3.395056 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396281 4.401357 3.723676 2.718978 37 H 5.620592 6.454103 7.289132 7.668448 7.171265 38 H 7.193203 7.819337 8.373724 8.754143 8.428569 39 H 9.210397 9.666832 9.977727 10.339396 10.163869 40 H 8.327873 8.616913 8.316852 8.281089 8.233443 41 H 5.995833 6.453186 6.283415 6.169585 5.937911 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332615 7.343033 9.050654 9.479270 10.912340 33 H 5.011421 6.459032 8.787385 8.609847 9.786634 34 H 2.953469 3.075183 4.323905 4.700244 6.035559 35 H 4.926035 5.369082 6.841648 6.420002 7.126904 36 H 1.084759 2.125342 4.475127 3.907337 4.938960 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148674 6.475678 6.206994 7.351036 43 H 3.057452 4.072793 6.035225 6.085979 7.359054 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248398 13.644701 12.777358 11.402821 33 H 11.074523 12.194875 12.175695 11.024128 9.776405 34 H 6.941793 8.218899 8.687048 7.990310 6.669806 35 H 8.193561 9.051960 8.975072 8.017449 7.039162 36 H 6.269777 7.328695 7.303780 6.204592 4.915545 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631297 9.739449 9.746842 8.640139 7.374333 43 H 8.484739 9.690230 9.914077 8.977497 7.664027 31 32 33 34 35 31 C 0.000000 32 H 15.055509 0.000000 33 H 13.462520 4.166214 0.000000 34 H 10.077513 5.610822 6.084716 0.000000 35 H 10.094140 8.033221 6.981918 4.187721 0.000000 36 H 8.617830 6.902242 4.883701 3.962513 5.180000 37 H 6.628637 9.736494 9.759992 5.033677 7.658877 38 H 4.579181 11.773218 11.295931 6.817647 8.522625 39 H 2.673493 14.053230 13.177070 8.986857 9.937838 40 H 2.673744 13.256422 11.197343 8.613192 8.210560 41 H 4.593721 10.783829 8.886294 6.289791 6.408442 42 H 11.049279 5.198523 2.576442 4.789096 6.246652 43 H 11.269301 4.796671 3.546156 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633189 2.243273 0.000000 39 H 8.332285 4.693942 2.450941 0.000000 40 H 6.513245 6.336644 4.950816 4.297747 0.000000 41 H 4.096856 4.789742 4.289799 4.949459 2.475536 42 H 2.495794 7.477382 8.881626 10.716315 8.886692 43 H 3.193496 6.906276 8.548511 10.574655 9.391807 41 42 43 41 H 0.000000 42 H 6.535992 0.000000 43 H 7.008056 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200911 0.0637571 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3195430223 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3370. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2222 2136. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3370. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2009 753. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001016 0.000000159 -0.000000425 2 9 0.000000685 0.000001950 -0.000000447 3 9 0.000001297 -0.000000133 0.000000676 4 8 -0.000000448 -0.000000014 -0.000000256 5 1 -0.000000447 0.000000055 -0.000000118 6 7 0.000000882 -0.000000167 0.000000402 7 7 0.000000083 -0.000000086 0.000000093 8 7 0.000000394 -0.000000350 0.000000319 9 7 -0.000000250 -0.000000153 -0.000000118 10 7 -0.000000610 -0.000000525 -0.000000113 11 6 0.000000299 -0.000000098 0.000000099 12 6 0.000000898 -0.000000593 0.000000739 13 6 0.000000213 -0.000000682 0.000000393 14 6 -0.000000088 -0.000000278 0.000000133 15 6 0.000000671 0.000000379 0.000000044 16 6 0.000000363 0.000000923 -0.000000165 17 6 0.000000583 0.000001385 -0.000000244 18 6 0.000001354 0.000001218 0.000000122 19 6 0.000001545 0.000000817 0.000000365 20 6 0.000001111 0.000000209 0.000000406 21 6 0.000000196 -0.000000291 0.000000219 22 6 -0.000000325 -0.000000143 -0.000000208 23 6 -0.000001136 0.000000056 -0.000000590 24 6 -0.000000822 -0.000000235 -0.000000231 25 6 -0.000000718 -0.000000175 -0.000000236 26 6 -0.000001202 -0.000000098 -0.000000484 27 6 -0.000001152 -0.000000081 -0.000000437 28 6 -0.000000673 -0.000000391 -0.000000177 29 6 -0.000000204 -0.000000468 0.000000150 30 6 -0.000000218 -0.000000369 0.000000076 31 6 -0.000000616 -0.000000423 -0.000000138 32 1 0.000000164 0.000000266 -0.000000047 33 1 0.000001232 -0.000000727 0.000000832 34 1 -0.000000109 0.000000921 -0.000000422 35 1 0.000001556 0.000001601 0.000000101 36 1 0.000000380 -0.000000580 0.000000383 37 1 -0.000001596 0.000000196 -0.000000792 38 1 -0.000001596 0.000000070 -0.000000742 39 1 -0.000001539 -0.000000070 -0.000000683 40 1 0.000000212 -0.000000637 0.000000317 41 1 0.000000167 -0.000000462 0.000000246 42 1 0.000000607 -0.000000917 0.000000616 43 1 -0.000000123 -0.000001057 0.000000340 ------------------------------------------------------------------- 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 0.000000123 RMS 0.000000032 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 27 82 DE= -1.41D-11 DEPred=-3.81D-12 R= 3.70D+00 Trust test= 3.70D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00076 0.00207 0.00250 0.00330 0.00930 Eigenvalues --- 0.01174 0.01525 0.01541 0.01595 0.01822 Eigenvalues --- 0.01868 0.01958 0.01977 0.02033 0.02115 Eigenvalues --- 0.02134 0.02166 0.02172 0.02187 0.02216 Eigenvalues --- 0.02230 0.02236 0.02251 0.02290 0.02422 Eigenvalues --- 0.02445 0.02536 0.02595 0.02636 0.02860 Eigenvalues --- 0.03020 0.03792 0.04168 0.05309 0.05616 Eigenvalues --- 0.05732 0.05896 0.06559 0.06740 0.07538 Eigenvalues --- 0.07758 0.08501 0.09183 0.09986 0.12534 Eigenvalues --- 0.13052 0.14190 0.15772 0.15888 0.15945 Eigenvalues --- 0.15997 0.16006 0.16013 0.16020 0.16098 Eigenvalues --- 0.16630 0.17789 0.19633 0.20548 0.21233 Eigenvalues --- 0.21993 0.22340 0.22871 0.22911 0.24001 Eigenvalues --- 0.24206 0.24311 0.24379 0.24653 0.24997 Eigenvalues --- 0.25269 0.25882 0.26098 0.26757 0.27792 Eigenvalues --- 0.29256 0.29991 0.30809 0.31797 0.32409 Eigenvalues --- 0.33243 0.34224 0.34405 0.35006 0.35100 Eigenvalues --- 0.35302 0.35359 0.35418 0.35463 0.35475 Eigenvalues --- 0.35519 0.35629 0.35756 0.35827 0.35925 Eigenvalues --- 0.35992 0.36236 0.36868 0.40740 0.42407 Eigenvalues --- 0.42765 0.43875 0.44047 0.46054 0.46361 Eigenvalues --- 0.46943 0.47919 0.48290 0.49056 0.49880 Eigenvalues --- 0.50996 0.51357 0.52184 0.53074 0.53491 Eigenvalues --- 0.54517 0.56348 0.57106 0.59285 0.60826 Eigenvalues --- 0.65002 0.67665 1.35271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.67330433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29248 0.70752 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 0.00000 -0.00000 0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 -0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 -0.00000 2.64451 R38 2.64298 0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 -0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 0.00000 -0.00000 1.99797 A10 2.15933 0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 -0.00000 0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 0.00000 -0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 -0.00000 1.98895 A50 2.19497 0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 -0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12967 -0.00000 -0.00000 0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 0.00000 -0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02773 -0.00000 0.00000 -0.00000 -0.00000 -3.02773 D22 1.18529 0.00000 0.00000 -0.00000 -0.00000 1.18529 D23 2.25164 0.00000 0.00000 -0.00000 0.00000 2.25164 D24 0.09529 0.00000 0.00000 -0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 -0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 -0.00000 0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 -0.00000 0.00000 -0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03862 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 0.00000 -0.00000 -2.85492 D48 0.30109 -0.00000 -0.00000 0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 -0.00000 0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 0.00000 0.00000 -0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 0.00000 0.00000 -0.00000 0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 0.00000 -0.21352 D60 -2.56588 -0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31373 -0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 -0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 0.00000 0.00000 2.69314 D73 2.76420 0.00000 -0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09334 0.00000 0.00001 0.00001 0.00002 -0.09332 D76 3.02133 0.00000 0.00001 0.00001 0.00002 3.02134 D77 1.24514 -0.00000 0.00000 0.00001 0.00002 1.24515 D78 -1.92338 -0.00000 0.00000 0.00001 0.00001 -1.92337 D79 -2.68966 -0.00000 0.00000 0.00001 0.00001 -2.68965 D80 0.42500 -0.00000 0.00000 0.00001 0.00001 0.42502 D81 0.00550 0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13558 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14029 -0.00000 -0.00000 0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D85 -3.13929 -0.00000 -0.00002 0.00000 -0.00002 -3.13931 D86 0.00230 -0.00000 -0.00002 0.00000 -0.00002 0.00228 D87 0.00176 -0.00000 -0.00002 0.00000 -0.00002 0.00174 D88 -3.13983 -0.00000 -0.00002 0.00000 -0.00002 -3.13986 D89 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D93 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D94 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 -0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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=-6.579928D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728869 5.277921 7.316793 2 9 0 -1.125666 7.880330 3.771395 3 9 0 3.832374 9.717970 3.954481 4 8 0 3.138745 5.678174 4.877465 5 1 0 3.377161 5.429820 3.958303 6 7 0 5.322724 7.403091 0.970472 7 7 0 4.498314 5.999972 2.520848 8 7 0 4.998402 7.112424 3.111055 9 7 0 2.015993 7.547902 8.471431 10 7 0 -0.444587 9.372475 15.439485 11 6 0 4.713125 6.224592 1.238917 12 6 0 5.480119 7.934851 2.169651 13 6 0 4.933350 7.261388 4.555581 14 6 0 3.529281 6.988480 5.058571 15 6 0 2.380155 8.045001 4.919175 16 6 0 1.043551 7.521100 4.564368 17 6 0 0.089439 8.349175 4.105286 18 6 0 0.282149 9.779906 4.196203 19 6 0 1.557733 10.217357 4.183385 20 6 0 2.589049 9.396522 4.382482 21 6 0 3.037555 7.616456 6.290602 22 6 0 2.288305 6.928971 7.362208 23 6 0 1.086637 5.483340 8.893711 24 6 0 1.331616 6.744125 9.356563 25 6 0 0.942204 7.293463 10.668427 26 6 0 0.248446 6.521598 11.607193 27 6 0 -0.110366 7.050904 12.833830 28 6 0 0.222753 8.373321 13.143670 29 6 0 0.915606 9.154607 12.215027 30 6 0 1.269303 8.614593 10.990475 31 6 0 -0.146582 8.926241 14.413877 32 1 0 4.420041 5.514106 0.479331 33 1 0 5.925473 8.891631 2.398533 34 1 0 0.837037 6.467198 4.690635 35 1 0 -0.579580 10.399886 4.437316 36 1 0 3.644165 8.421691 6.691006 37 1 0 0.576010 4.668829 9.384849 38 1 0 -0.017367 5.494963 11.384268 39 1 0 -0.647597 6.444893 13.553958 40 1 0 1.173613 10.179478 12.455463 41 1 0 1.805907 9.213401 10.265673 42 1 0 5.276791 8.258758 4.810324 43 1 0 5.594749 6.525095 5.018715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243163 0.000000 3 F 5.953479 5.290804 0.000000 4 O 2.845746 4.925249 4.201544 0.000000 5 H 3.744249 5.129852 4.312246 0.981520 0.000000 6 N 7.596573 7.046606 4.060064 4.796842 4.075064 7 N 5.585005 6.060426 4.040086 2.739640 1.910061 8 N 5.634135 6.207249 2.976552 2.938639 2.485439 9 N 2.562897 5.663115 5.330222 4.203931 5.167918 10 N 9.352401 11.782813 12.260386 11.749229 12.726658 11 C 6.836852 6.576199 4.511509 4.002034 3.132335 12 C 6.901031 6.797422 3.013336 4.231652 3.727853 13 C 4.671952 6.140824 2.758308 2.414702 2.476512 14 C 3.356645 4.911289 2.959898 1.379209 1.913936 15 C 3.718801 3.692600 2.416279 2.485773 2.959133 16 C 3.616264 2.337382 3.602185 2.807889 3.191630 17 C 4.736466 1.344537 3.988221 4.126593 4.399244 18 C 5.665594 2.402249 3.558983 5.044647 5.344057 19 C 5.851971 3.582187 2.340037 4.856493 5.126547 20 C 5.129617 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873237 3.241228 2.400860 3.215016 22 C 1.743846 5.045217 4.666398 2.908898 3.875517 23 C 1.715030 6.072723 7.061668 4.514348 5.441288 24 C 2.543270 6.206714 6.654324 4.946138 5.920546 25 C 3.989323 7.224233 7.701193 6.400717 7.377530 26 C 4.705945 8.070568 9.034674 7.372546 8.335848 27 C 6.079799 9.156774 10.074784 8.703152 9.672939 28 C 6.767746 9.481604 9.963866 9.170440 10.148175 29 C 6.299427 8.779834 8.778469 8.418298 9.386521 30 C 4.984027 7.641344 7.569146 7.034647 8.002331 31 C 8.197326 10.738480 11.218640 10.596531 11.574142 32 H 7.351808 6.869613 5.485846 4.583910 3.632898 33 H 7.406731 7.254381 2.735850 4.923135 4.572845 34 H 3.017690 2.587305 4.481238 2.440353 2.839841 35 H 6.313071 2.662672 4.490376 6.026129 6.370778 36 H 3.734067 5.618584 3.033864 3.327350 4.060819 37 H 2.444776 6.687323 8.098557 5.282319 6.154100 38 H 4.431794 8.054448 9.373155 7.234162 8.165294 39 H 6.775813 9.898867 11.087521 9.497672 10.454934 40 H 7.123167 9.272852 8.919007 9.030478 9.980812 41 H 4.918316 7.248920 6.647728 6.580810 7.521120 42 H 5.268351 6.497233 2.224435 3.351889 3.512467 43 H 4.667080 6.968246 3.799081 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630795 6.149636 0.000000 10 N 15.700085 14.237178 13.664704 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339657 7.201550 14.603335 13 C 3.608974 2.433222 1.453643 4.891517 12.322267 14 C 4.483402 2.890712 2.442641 3.774997 11.368308 15 C 4.966187 3.797462 3.315753 3.605307 10.973526 16 C 5.589394 4.292458 4.233200 4.026351 11.131501 17 C 6.173281 5.240933 5.159066 4.839098 11.392822 18 C 6.439097 5.905147 5.525943 5.125001 11.274110 19 C 5.693685 5.403460 4.756963 5.071817 11.463983 20 C 4.805055 4.318278 3.555082 4.523858 11.465638 21 C 5.794074 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187360 7.247057 7.169025 2.303136 7.766413 24 C 9.310729 7.570253 7.251712 1.377638 6.860399 25 C 10.641959 8.983434 8.579008 2.458567 5.385952 26 C 11.818001 10.044658 9.751693 3.743064 4.826412 27 C 13.053036 11.344690 10.983426 4.878416 3.505828 28 C 13.233963 11.694339 11.182578 5.072164 2.591219 29 C 12.203708 10.805768 10.184401 4.219818 3.506383 30 C 10.876507 9.433840 8.845787 2.835659 4.827576 31 C 14.593095 13.098941 12.550481 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197464 33 H 2.149049 3.226985 2.129020 7.346409 14.521546 34 H 5.902279 4.281499 4.497594 4.105152 11.208076 35 H 7.472414 6.986924 6.609104 5.580762 11.050861 36 H 6.048108 4.897399 4.045267 2.566001 9.703493 37 H 10.040379 8.016914 8.055382 3.346183 7.734631 38 H 11.857684 9.960253 9.809188 4.102894 5.626935 39 H 13.960909 12.182277 11.890211 5.843237 3.488146 40 H 12.523116 11.279117 10.552430 4.848434 3.489157 41 H 10.101781 8.806674 8.111392 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953970 12.122442 43 H 4.151282 2.777997 2.083207 5.076896 12.376332 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722387 4.145093 2.695377 1.567214 0.000000 16 C 5.119114 5.058556 3.898470 2.589745 1.478807 17 C 5.840239 5.742628 4.984929 3.820047 2.449962 18 C 6.404635 5.876225 5.301486 4.368021 2.816773 19 C 5.879503 4.964883 4.502340 3.883117 2.436574 20 C 4.945184 3.923186 3.175611 2.672040 1.469110 21 C 5.501304 4.801013 2.594303 1.467668 1.580075 22 C 6.623488 6.177549 3.870907 2.617309 2.687446 23 C 8.502749 8.397950 6.064489 4.789598 4.902268 24 C 8.809125 8.383293 6.024074 4.833443 4.741531 25 C 10.211659 9.655736 7.300490 6.185181 5.973810 26 C 11.292596 10.882779 8.498285 7.339367 7.182933 27 C 12.585343 12.073094 9.696019 8.585195 8.356595 28 C 12.903629 12.176257 9.858062 8.844192 8.509083 29 C 11.978361 11.100998 8.854019 7.920749 7.523668 30 C 10.614372 9.797956 7.527567 6.552803 6.198315 31 C 14.300183 13.511613 11.214430 10.236632 9.864601 32 H 1.080583 3.137030 4.464561 4.892512 5.502617 33 H 3.150809 1.079886 2.880078 4.054568 4.431670 34 H 5.195890 5.483391 4.174777 2.766820 2.218762 35 H 7.461606 6.923774 6.344805 5.376467 3.812834 36 H 5.974546 4.904119 2.751062 2.175347 2.208846 37 H 9.267811 9.315377 7.002114 5.728810 5.881812 38 H 11.217757 11.003844 8.617473 7.404306 7.351750 39 H 13.433023 13.014274 10.620001 9.482268 9.289085 40 H 12.408875 11.374632 9.222744 8.393191 7.925110 41 H 9.943200 8.982209 6.796794 5.918970 5.502723 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639134 3.742175 4.081579 3.659907 2.647775 22 C 3.118964 4.178460 4.709149 4.631645 3.880467 23 C 4.785137 5.668900 6.416718 6.694775 6.158037 24 C 4.863312 5.629840 6.078377 6.235081 5.775623 25 C 6.109143 6.701981 6.964751 7.140294 6.829938 26 C 7.157695 7.722949 8.095708 8.395582 8.120349 27 C 8.362812 8.826829 9.066980 9.361580 9.176821 28 C 8.660509 9.039400 9.057548 9.244964 9.132618 29 C 7.824149 8.191408 8.068073 8.127056 8.012970 30 C 6.522388 6.990591 6.963804 6.999180 6.783709 31 C 10.020164 10.327428 10.262233 10.451538 10.408349 32 H 5.667119 6.319754 7.009589 6.635766 5.801748 33 H 5.513833 6.104634 5.988969 4.901060 3.914421 34 H 1.081342 2.107931 3.395055 3.852324 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478052 4.396280 4.401356 3.723678 2.718979 37 H 5.620594 6.454105 7.289136 7.668453 7.171267 38 H 7.193179 7.819304 8.373693 8.754123 8.428557 39 H 9.210371 9.666795 9.977692 10.339372 10.163856 40 H 8.327861 8.616896 8.316835 8.281078 8.233438 41 H 5.995828 6.453179 6.283409 6.169582 5.937910 42 H 4.304063 5.235826 5.257136 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343034 9.050654 9.479270 10.912339 33 H 5.011421 6.459032 8.787383 8.609847 9.786636 34 H 2.953467 3.075177 4.323902 4.700232 6.035542 35 H 4.926035 5.369079 6.841649 6.419989 7.126881 36 H 1.084759 2.125343 4.475127 3.907339 4.938964 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475676 6.206996 7.351041 43 H 3.057451 4.072794 6.035224 6.085984 7.359063 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926717 13.248396 13.644700 12.777358 11.402821 33 H 11.074525 12.194878 12.175698 11.024131 9.776407 34 H 6.941771 8.218875 8.687028 7.990295 6.669794 35 H 8.193527 9.051922 8.975038 8.017425 7.039143 36 H 6.269781 7.328700 7.303785 6.204596 4.915548 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631304 9.739457 9.746850 8.640145 7.374337 43 H 8.484752 9.690245 9.914090 8.977506 7.664033 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462523 4.166214 0.000000 34 H 10.077492 5.610828 6.084717 0.000000 35 H 10.094102 8.033225 6.981918 4.187721 0.000000 36 H 8.617835 6.902242 4.883700 3.962511 5.179999 37 H 6.628637 9.736494 9.759990 5.033677 7.658883 38 H 4.579181 11.773216 11.295934 6.817622 8.522588 39 H 2.673493 14.053228 13.177074 8.986831 9.937795 40 H 2.673744 13.256423 11.197346 8.613179 8.210539 41 H 4.593721 10.783830 8.886295 6.289784 6.408435 42 H 11.049287 5.198523 2.576442 4.789095 6.246651 43 H 11.269315 4.796671 3.546156 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633194 2.243273 0.000000 39 H 8.332290 4.693942 2.450941 0.000000 40 H 6.513249 6.336644 4.950816 4.297747 0.000000 41 H 4.096858 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477379 8.881634 10.716325 8.886697 43 H 3.193495 6.906272 8.548526 10.574672 9.391815 41 42 43 41 H 0.000000 42 H 6.535993 0.000000 43 H 7.008058 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200916 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3198635184 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000024 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2827. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3297 2647. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2827. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2754 1236. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001067 0.000000121 -0.000000562 2 9 0.000000568 0.000001929 -0.000000500 3 9 0.000001331 -0.000000152 0.000000654 4 8 -0.000000472 -0.000000055 -0.000000165 5 1 -0.000000415 0.000000059 -0.000000238 6 7 0.000000874 -0.000000260 0.000000553 7 7 -0.000000024 -0.000000228 0.000000021 8 7 0.000000399 -0.000000505 0.000000400 9 7 -0.000000147 -0.000000315 0.000000019 10 7 -0.000000599 -0.000000472 0.000000005 11 6 0.000000380 0.000000067 0.000000153 12 6 0.000000903 -0.000000399 0.000000433 13 6 0.000000243 -0.000000698 0.000000419 14 6 0.000000073 -0.000000145 0.000000095 15 6 0.000000405 0.000000214 0.000000210 16 6 0.000000349 0.000000899 -0.000000190 17 6 0.000000864 0.000001285 -0.000000170 18 6 0.000001272 0.000001380 0.000000047 19 6 0.000001501 0.000000675 0.000000403 20 6 0.000001264 0.000000326 0.000000444 21 6 0.000000064 -0.000000198 0.000000104 22 6 -0.000000377 -0.000000093 -0.000000066 23 6 -0.000001245 0.000000087 -0.000000539 24 6 -0.000000706 -0.000000042 -0.000000303 25 6 -0.000000720 -0.000000204 -0.000000256 26 6 -0.000001159 -0.000000081 -0.000000510 27 6 -0.000001142 -0.000000256 -0.000000466 28 6 -0.000000635 -0.000000344 -0.000000185 29 6 -0.000000179 -0.000000436 0.000000023 30 6 -0.000000253 -0.000000382 0.000000021 31 6 -0.000000671 -0.000000442 -0.000000120 32 1 0.000000173 0.000000247 -0.000000005 33 1 0.000001256 -0.000000714 0.000000850 34 1 -0.000000106 0.000000988 -0.000000426 35 1 0.000001540 0.000001584 0.000000091 36 1 0.000000381 -0.000000589 0.000000387 37 1 -0.000001620 0.000000195 -0.000000790 38 1 -0.000001546 0.000000069 -0.000000720 39 1 -0.000001490 -0.000000082 -0.000000628 40 1 0.000000171 -0.000000601 0.000000324 41 1 0.000000094 -0.000000470 0.000000239 42 1 0.000000609 -0.000000892 0.000000611 43 1 -0.000000142 -0.000001069 0.000000339 ------------------------------------------------------------------- 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 0.000000266 RMS 0.000000050 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 27 83 DE= -2.09D-11 DEPred=-6.58D-12 R= 3.18D+00 Trust test= 3.18D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 0.00211 0.00269 0.00355 0.00981 Eigenvalues --- 0.01249 0.01530 0.01562 0.01610 0.01823 Eigenvalues --- 0.01870 0.01959 0.01978 0.02043 0.02116 Eigenvalues --- 0.02135 0.02161 0.02173 0.02187 0.02215 Eigenvalues --- 0.02232 0.02237 0.02252 0.02289 0.02432 Eigenvalues --- 0.02452 0.02536 0.02595 0.02637 0.02826 Eigenvalues --- 0.03225 0.03797 0.04123 0.05280 0.05611 Eigenvalues --- 0.05756 0.05892 0.06552 0.06751 0.07536 Eigenvalues --- 0.07775 0.08516 0.09181 0.10152 0.12679 Eigenvalues --- 0.13070 0.14060 0.15839 0.15896 0.15944 Eigenvalues --- 0.15999 0.16006 0.16019 0.16031 0.16119 Eigenvalues --- 0.16765 0.17789 0.19692 0.20552 0.21243 Eigenvalues --- 0.22018 0.22438 0.22857 0.22906 0.23991 Eigenvalues --- 0.24221 0.24341 0.24428 0.24795 0.25003 Eigenvalues --- 0.25267 0.25880 0.26114 0.27030 0.28014 Eigenvalues --- 0.29344 0.29965 0.31047 0.31863 0.32330 Eigenvalues --- 0.33245 0.34247 0.34446 0.35024 0.35089 Eigenvalues --- 0.35307 0.35355 0.35412 0.35474 0.35477 Eigenvalues --- 0.35519 0.35649 0.35750 0.35836 0.35947 Eigenvalues --- 0.35991 0.36238 0.36909 0.40733 0.42406 Eigenvalues --- 0.42770 0.43812 0.44411 0.46050 0.46485 Eigenvalues --- 0.46969 0.48134 0.48378 0.49463 0.49874 Eigenvalues --- 0.51024 0.51707 0.52127 0.53056 0.53753 Eigenvalues --- 0.54577 0.56343 0.57319 0.59279 0.60926 Eigenvalues --- 0.65044 0.67699 1.36280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-6.97035760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37334 0.62666 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 -0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 -0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 -0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 0.00000 2.77622 R25 2.98591 0.00000 -0.00000 0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 0.00000 -0.00000 1.97106 A22 2.00552 0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 0.00000 -0.00000 2.15126 A28 1.94635 0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 0.00000 -0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 -0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 0.00000 1.99339 A56 2.07766 0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 -0.00000 0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 -0.00000 0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 -0.00000 0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 -0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00000 0.00000 -0.87137 D21 -3.02773 -0.00000 0.00000 -0.00000 0.00000 -3.02773 D22 1.18529 -0.00000 0.00000 -0.00000 0.00000 1.18529 D23 2.25164 0.00000 -0.00000 0.00000 0.00000 2.25164 D24 0.09529 -0.00000 -0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 -0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 0.00000 -0.00000 0.00000 -0.00000 -0.00793 D27 -3.12561 0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 -0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09332 -0.00000 -0.00001 -0.00001 -0.00002 -0.09334 D76 3.02134 -0.00000 -0.00001 -0.00001 -0.00002 3.02132 D77 1.24515 -0.00000 -0.00001 -0.00001 -0.00002 1.24513 D78 -1.92337 -0.00000 -0.00001 -0.00001 -0.00002 -1.92339 D79 -2.68965 0.00000 -0.00001 -0.00001 -0.00002 -2.68967 D80 0.42502 -0.00000 -0.00001 -0.00001 -0.00002 0.42500 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14028 -0.00000 0.00000 -0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13931 0.00000 0.00001 0.00000 0.00002 -3.13929 D86 0.00228 0.00000 0.00001 0.00000 0.00001 0.00229 D87 0.00174 0.00000 0.00001 0.00000 0.00002 0.00176 D88 -3.13986 0.00000 0.00001 0.00000 0.00001 -3.13984 D89 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 -0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D95 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000082 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.664794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728830 5.277934 7.316780 2 9 0 -1.125664 7.880320 3.771357 3 9 0 3.832369 9.717973 3.954480 4 8 0 3.138742 5.678177 4.877469 5 1 0 3.377163 5.429821 3.958308 6 7 0 5.322744 7.403088 0.970486 7 7 0 4.498326 5.999971 2.520859 8 7 0 4.998408 7.112425 3.111067 9 7 0 2.015984 7.547905 8.471431 10 7 0 -0.444543 9.372461 15.439508 11 6 0 4.713145 6.224588 1.238929 12 6 0 5.480130 7.934851 2.169664 13 6 0 4.933346 7.261394 4.555592 14 6 0 3.529275 6.988484 5.058573 15 6 0 2.380146 8.045001 4.919166 16 6 0 1.043547 7.521097 4.564348 17 6 0 0.089436 8.349168 4.105257 18 6 0 0.282142 9.779901 4.196175 19 6 0 1.557725 10.217354 4.183367 20 6 0 2.589041 9.396522 4.382473 21 6 0 3.037538 7.616462 6.290599 22 6 0 2.288285 6.928978 7.362203 23 6 0 1.086605 5.483352 8.893701 24 6 0 1.331601 6.744130 9.356560 25 6 0 0.942201 7.293465 10.668430 26 6 0 0.248453 6.521596 11.607201 27 6 0 -0.110348 7.050898 12.833842 28 6 0 0.222774 8.373315 13.143683 29 6 0 0.915618 9.154604 12.215035 30 6 0 1.269303 8.614594 10.990479 31 6 0 -0.146549 8.926231 14.413896 32 1 0 4.420069 5.514099 0.479342 33 1 0 5.925481 8.891632 2.398547 34 1 0 0.837034 6.467194 4.690613 35 1 0 -0.579591 10.399878 4.437282 36 1 0 3.644143 8.421700 6.691005 37 1 0 0.575969 4.668844 9.384835 38 1 0 -0.017361 5.494961 11.384276 39 1 0 -0.647570 6.444885 13.553974 40 1 0 1.173626 10.179475 12.455471 41 1 0 1.805899 9.213404 10.265673 42 1 0 5.276784 8.258764 4.810335 43 1 0 5.594744 6.525103 5.018732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243145 0.000000 3 F 5.953476 5.290803 0.000000 4 O 2.845749 4.925249 4.201544 0.000000 5 H 3.744250 5.129849 4.312247 0.981520 0.000000 6 N 7.596575 7.046602 4.060066 4.796843 4.075065 7 N 5.585007 6.060423 4.040087 2.739641 1.910062 8 N 5.634139 6.207246 2.976553 2.938640 2.485440 9 N 2.562897 5.663140 5.330225 4.203930 5.167917 10 N 9.352401 11.782876 12.260392 11.749227 12.726657 11 C 6.836854 6.576195 4.511510 4.002035 3.132336 12 C 6.901034 6.797420 3.013338 4.231653 3.727854 13 C 4.671959 6.140823 2.758309 2.414702 2.476512 14 C 3.356647 4.911289 2.959898 1.379209 1.913936 15 C 3.718793 3.692600 2.416279 2.485772 2.959131 16 C 3.616251 2.337382 3.602184 2.807889 3.191627 17 C 4.736451 1.344537 3.988220 4.126593 4.399242 18 C 5.665579 2.402249 3.558983 5.044647 5.344055 19 C 5.851959 3.582187 2.340037 4.856492 5.126546 20 C 5.129609 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873239 3.241227 2.400860 3.215016 22 C 1.743845 5.045223 4.666398 2.908898 3.875517 23 C 1.715031 6.072726 7.061667 4.514349 5.441289 24 C 2.543270 6.206737 6.654325 4.946137 5.920545 25 C 3.989323 7.224270 7.701196 6.400717 7.377529 26 C 4.705946 8.070612 9.034678 7.372545 8.335848 27 C 6.079799 9.156826 10.074789 8.703151 9.672938 28 C 6.767746 9.481658 9.963871 9.170438 10.148175 29 C 6.299427 8.779883 8.778473 8.418296 9.386520 30 C 4.984027 7.641384 7.569150 7.034645 8.002329 31 C 8.197327 10.738540 11.218646 10.596529 11.574141 32 H 7.351809 6.869608 5.485847 4.583910 3.632899 33 H 7.406734 7.254379 2.735852 4.923135 4.572845 34 H 3.017679 2.587304 4.481237 2.440353 2.839836 35 H 6.313052 2.662673 4.490376 6.026128 6.370776 36 H 3.734070 5.618585 3.033862 3.327350 4.060819 37 H 2.444776 6.687321 8.098555 5.282320 6.154102 38 H 4.431795 8.054490 9.373159 7.234161 8.165295 39 H 6.775813 9.898922 11.087527 9.497671 10.454934 40 H 7.123166 9.272901 8.919011 9.030476 9.980810 41 H 4.918316 7.248953 6.647731 6.580809 7.521118 42 H 5.268358 6.497233 2.224435 3.351889 3.512468 43 H 4.667092 6.968245 3.799081 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630794 6.149634 0.000000 10 N 15.700084 14.237175 13.664697 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339657 7.201549 14.603330 13 C 3.608974 2.433222 1.453643 4.891512 12.322254 14 C 4.483402 2.890712 2.442641 3.774996 11.368306 15 C 4.966187 3.797461 3.315753 3.605316 10.973541 16 C 5.589392 4.292455 4.233198 4.026370 11.131535 17 C 6.173279 5.240931 5.159065 4.839120 11.392870 18 C 6.439098 5.905147 5.525943 5.125020 11.274157 19 C 5.693687 5.403460 4.756964 5.071829 11.464015 20 C 4.805056 4.318279 3.555083 4.523866 11.465655 21 C 5.794075 4.354066 3.769415 2.409212 9.945399 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247059 7.169027 2.303136 7.766413 24 C 9.310730 7.570253 7.251710 1.377638 6.860399 25 C 10.641959 8.983433 8.579005 2.458567 5.385952 26 C 11.818002 10.044657 9.751690 3.743064 4.826412 27 C 13.053037 11.344689 10.983421 4.878415 3.505828 28 C 13.233963 11.694337 11.182572 5.072164 2.591219 29 C 12.203707 10.805766 10.184396 4.219818 3.506383 30 C 10.876507 9.433838 8.845782 2.835659 4.827576 31 C 14.593095 13.098938 12.550475 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197468 33 H 2.149049 3.226985 2.129020 7.346407 14.521538 34 H 5.902274 4.281494 4.497591 4.105173 11.208111 35 H 7.472415 6.986923 6.609104 5.580782 11.050919 36 H 6.048108 4.897399 4.045267 2.565996 9.703485 37 H 10.040381 8.016917 8.055385 3.346183 7.734632 38 H 11.857685 9.960252 9.809185 4.102894 5.626935 39 H 13.960910 12.182276 11.890206 5.843237 3.488145 40 H 12.523115 11.279114 10.552424 4.848434 3.489157 41 H 10.101779 8.806671 8.111388 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953964 12.122427 43 H 4.151282 2.777997 2.083207 5.076886 12.376308 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722387 4.145093 2.695377 1.567214 0.000000 16 C 5.119111 5.058555 3.898469 2.589745 1.478807 17 C 5.840237 5.742627 4.984929 3.820047 2.449963 18 C 6.404634 5.876226 5.301486 4.368021 2.816774 19 C 5.879504 4.964884 4.502340 3.883117 2.436574 20 C 4.945185 3.923187 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687448 23 C 8.502751 8.397952 6.064491 4.789600 4.902267 24 C 8.809126 8.383292 6.024071 4.833443 4.741537 25 C 10.211660 9.655734 7.300483 6.185180 5.973820 26 C 11.292598 10.882777 8.498277 7.339367 7.182944 27 C 12.585345 12.073091 9.696009 8.585194 8.356608 28 C 12.903629 12.176253 9.858051 8.844191 8.509096 29 C 11.978361 11.100993 8.854008 7.920747 7.523680 30 C 10.614373 9.797953 7.527558 6.552801 6.198326 31 C 14.300184 13.511608 11.214418 10.236630 9.864615 32 H 1.080583 3.137030 4.464560 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195885 5.483388 4.174776 2.766821 2.218763 35 H 7.461606 6.923775 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267813 9.315379 7.002117 5.728812 5.881810 38 H 11.217759 11.003842 8.617466 7.404306 7.351761 39 H 13.433025 13.014271 10.619991 9.482266 9.289098 40 H 12.408874 11.374627 9.222733 8.393188 7.925122 41 H 9.943199 8.982206 6.796786 5.918968 5.502732 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180836 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639136 3.742176 4.081578 3.659906 2.647774 22 C 3.118970 4.178465 4.709151 4.631645 3.880467 23 C 4.785139 5.668901 6.416716 6.694772 6.158035 24 C 4.863327 5.629858 6.078391 6.235090 5.775628 25 C 6.109165 6.702011 6.964777 7.140311 6.829948 26 C 7.157720 7.722983 8.095739 8.395602 8.120360 27 C 8.362840 8.826869 9.067017 9.361604 9.176835 28 C 8.660539 9.039441 9.057588 9.244990 9.132633 29 C 7.824176 8.191447 8.068110 8.127080 8.012984 30 C 6.522412 6.990623 6.963834 6.999200 6.783720 31 C 10.020196 10.327474 10.262278 10.451568 10.408366 32 H 5.667116 6.319751 7.009589 6.635767 5.801749 33 H 5.513832 6.104633 5.988970 4.901062 3.914423 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307280 2.182487 1.088617 2.160071 3.324147 36 H 3.478053 4.396281 4.401356 3.723675 2.718977 37 H 5.620593 6.454102 7.289130 7.668447 7.171264 38 H 7.193203 7.819336 8.373721 8.754141 8.428568 39 H 9.210401 9.666836 9.977730 10.339397 10.163870 40 H 8.327888 8.616935 8.316873 8.281104 8.233452 41 H 5.995848 6.453206 6.283435 6.169599 5.937919 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343034 9.050655 9.479272 10.912342 33 H 5.011421 6.459032 8.787385 8.609846 9.786633 34 H 2.953471 3.075185 4.323908 4.700250 6.035567 35 H 4.926034 5.369080 6.841645 6.420004 7.126911 36 H 1.084759 2.125342 4.475127 3.907336 4.938958 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206992 7.351033 43 H 3.057452 4.072793 6.035226 6.085976 7.359050 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926721 13.248400 13.644703 12.777360 11.402823 33 H 11.074522 12.194873 12.175692 11.024125 9.776402 34 H 6.941799 8.218907 8.687060 7.990324 6.669819 35 H 8.193563 9.051966 8.975086 8.017469 7.039179 36 H 6.269776 7.328694 7.303777 6.204588 4.915541 37 H 2.911850 4.247454 5.289310 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631295 9.739446 9.746837 8.640133 7.374327 43 H 8.484737 9.690226 9.914070 8.977487 7.664018 31 32 33 34 35 31 C 0.000000 32 H 15.055511 0.000000 33 H 13.462517 4.166214 0.000000 34 H 10.077526 5.610822 6.084715 0.000000 35 H 10.094156 8.033225 6.981920 4.187721 0.000000 36 H 8.617827 6.902242 4.883701 3.962514 5.179998 37 H 6.628637 9.736496 9.759992 5.033680 7.658874 38 H 4.579181 11.773221 11.295932 6.817650 8.522620 39 H 2.673493 14.053232 13.177069 8.986864 9.937841 40 H 2.673744 13.256424 11.197339 8.613208 8.210586 41 H 4.593721 10.783830 8.886291 6.289806 6.408465 42 H 11.049273 5.198523 2.576441 4.789095 6.246652 43 H 11.269293 4.796670 3.546155 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633189 2.243273 0.000000 39 H 8.332284 4.693943 2.450941 0.000000 40 H 6.513241 6.336644 4.950816 4.297746 0.000000 41 H 4.096851 4.789742 4.289799 4.949459 2.475536 42 H 2.495793 7.477382 8.881626 10.716313 8.886684 43 H 3.193496 6.906276 8.548512 10.574653 9.391795 41 42 43 41 H 0.000000 42 H 6.535984 0.000000 43 H 7.008045 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200907 0.0637570 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3193161146 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000026 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 580. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3307 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 580. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2093 367. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000922 0.000000083 -0.000000458 2 9 0.000000599 0.000001951 -0.000000444 3 9 0.000001328 -0.000000158 0.000000651 4 8 -0.000000491 -0.000000018 -0.000000180 5 1 -0.000000414 0.000000047 -0.000000229 6 7 0.000000810 -0.000000182 0.000000436 7 7 0.000000066 -0.000000124 0.000000081 8 7 0.000000385 -0.000000489 0.000000308 9 7 -0.000000371 -0.000000176 -0.000000087 10 7 -0.000000698 -0.000000421 0.000000028 11 6 0.000000291 -0.000000018 0.000000156 12 6 0.000000941 -0.000000499 0.000000678 13 6 0.000000321 -0.000000705 0.000000369 14 6 0.000000038 -0.000000319 0.000000061 15 6 0.000000534 0.000000352 0.000000119 16 6 0.000000337 0.000000844 -0.000000190 17 6 0.000000769 0.000001385 -0.000000163 18 6 0.000001346 0.000001271 0.000000144 19 6 0.000001537 0.000000735 0.000000403 20 6 0.000001130 0.000000330 0.000000321 21 6 0.000000095 -0.000000240 0.000000136 22 6 -0.000000356 -0.000000137 -0.000000070 23 6 -0.000001150 0.000000046 -0.000000519 24 6 -0.000000740 -0.000000132 -0.000000312 25 6 -0.000000704 -0.000000212 -0.000000247 26 6 -0.000001209 -0.000000097 -0.000000454 27 6 -0.000001168 -0.000000119 -0.000000482 28 6 -0.000000688 -0.000000312 -0.000000137 29 6 -0.000000218 -0.000000513 0.000000112 30 6 -0.000000183 -0.000000325 0.000000086 31 6 -0.000000541 -0.000000560 -0.000000327 32 1 0.000000142 0.000000272 -0.000000034 33 1 0.000001258 -0.000000716 0.000000820 34 1 -0.000000110 0.000000978 -0.000000399 35 1 0.000001539 0.000001601 0.000000089 36 1 0.000000401 -0.000000579 0.000000389 37 1 -0.000001586 0.000000196 -0.000000788 38 1 -0.000001577 0.000000072 -0.000000737 39 1 -0.000001543 -0.000000073 -0.000000679 40 1 0.000000196 -0.000000614 0.000000308 41 1 0.000000153 -0.000000482 0.000000261 42 1 0.000000606 -0.000000899 0.000000618 43 1 -0.000000155 -0.000001046 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 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 0.000000267 RMS 0.000000063 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 27 84 DE= 3.96D-11 DEPred=-1.66D-11 R=-2.38D+00 Trust test=-2.38D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00062 0.00146 0.00206 0.00336 0.00928 Eigenvalues --- 0.01206 0.01526 0.01538 0.01607 0.01822 Eigenvalues --- 0.01869 0.01958 0.01984 0.02030 0.02116 Eigenvalues --- 0.02134 0.02170 0.02178 0.02188 0.02216 Eigenvalues --- 0.02230 0.02236 0.02248 0.02289 0.02424 Eigenvalues --- 0.02443 0.02536 0.02594 0.02636 0.02868 Eigenvalues --- 0.03058 0.03796 0.04228 0.05291 0.05632 Eigenvalues --- 0.05769 0.05904 0.06569 0.06740 0.07531 Eigenvalues --- 0.07762 0.08382 0.09194 0.10213 0.12543 Eigenvalues --- 0.13093 0.14325 0.15789 0.15895 0.15945 Eigenvalues --- 0.15991 0.16006 0.16008 0.16020 0.16122 Eigenvalues --- 0.16649 0.17823 0.19759 0.20528 0.21248 Eigenvalues --- 0.22008 0.22461 0.22877 0.22912 0.24013 Eigenvalues --- 0.24197 0.24313 0.24388 0.24630 0.24996 Eigenvalues --- 0.25271 0.25852 0.26127 0.27042 0.27978 Eigenvalues --- 0.29277 0.29984 0.30888 0.31887 0.32448 Eigenvalues --- 0.33242 0.34280 0.34409 0.35022 0.35094 Eigenvalues --- 0.35296 0.35357 0.35418 0.35461 0.35474 Eigenvalues --- 0.35514 0.35628 0.35758 0.35831 0.35948 Eigenvalues --- 0.35992 0.36243 0.36938 0.40729 0.42432 Eigenvalues --- 0.42770 0.43518 0.44242 0.46049 0.46393 Eigenvalues --- 0.46975 0.48142 0.48408 0.49240 0.49922 Eigenvalues --- 0.51091 0.51458 0.52163 0.53092 0.53539 Eigenvalues --- 0.54589 0.56367 0.57131 0.59247 0.60835 Eigenvalues --- 0.65044 0.67900 1.32485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-9.52095333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60562 0.39438 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 -0.00000 -0.00000 -0.00000 2.18735 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 0.00000 0.00000 2.06497 R21 2.96160 0.00000 0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 -0.00000 0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 -0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 -0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15127 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 -0.00000 -0.00001 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10300 A31 2.10047 -0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 0.00000 2.05395 A42 2.11432 0.00000 -0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 -0.00000 -0.00000 -0.00000 -0.00001 2.14695 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 -0.00000 -0.00000 -0.00000 0.00933 D2 3.12548 0.00000 -0.00000 -0.00000 -0.00001 3.12547 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D5 -0.81310 0.00000 0.00000 0.00000 0.00001 -0.81310 D6 1.73458 0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 -0.00000 0.00000 0.00001 0.00001 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 -0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00972 D20 -0.87137 0.00000 -0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 -0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 -0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 -0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 -0.00000 0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 -0.00000 0.00000 0.00000 -1.97487 D26 -0.00793 -0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00001 0.00001 -0.03862 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00001 0.00001 2.45078 D42 -0.07442 -0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 -0.00001 -0.00001 0.10017 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 -0.00000 -0.00001 -0.00001 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 0.00000 -0.00001 -0.00001 -2.85492 D48 0.30108 -0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 0.00000 -0.00000 -0.00000 -0.80856 D53 0.03502 -0.00000 -0.00000 0.00000 0.00000 0.03503 D54 3.04466 0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 0.00000 -0.00000 -2.51650 D56 0.49314 0.00000 -0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 -0.00000 0.00001 0.00001 1.19643 D58 -2.07713 0.00000 -0.00000 0.00001 0.00001 -2.07712 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56587 D61 2.31372 0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 0.00000 -0.00000 -2.47831 D71 -0.25824 -0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09334 0.00000 0.00001 0.00004 0.00005 -0.09329 D76 3.02132 0.00000 0.00001 0.00004 0.00005 3.02137 D77 1.24513 0.00000 0.00001 0.00004 0.00005 1.24518 D78 -1.92339 0.00000 0.00001 0.00004 0.00005 -1.92334 D79 -2.68967 0.00000 0.00001 0.00004 0.00005 -2.68962 D80 0.42500 0.00000 0.00001 0.00004 0.00004 0.42504 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13558 -0.00000 -0.00000 -0.00001 -0.00001 -3.13558 D83 3.14028 0.00000 -0.00000 0.00000 0.00000 3.14029 D84 -0.00079 -0.00000 -0.00000 0.00000 0.00000 -0.00079 D85 -3.13929 -0.00000 -0.00001 0.00003 0.00002 -3.13927 D86 0.00229 -0.00000 -0.00001 0.00003 0.00003 0.00232 D87 0.00176 -0.00000 -0.00001 0.00003 0.00003 0.00178 D88 -3.13984 0.00000 -0.00001 0.00003 0.00003 -3.13981 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 -0.00000 0.00001 0.00000 0.00052 D91 0.00021 0.00000 -0.00000 0.00000 0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000253 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.332879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728908 5.277902 7.316804 2 9 0 -1.125667 7.880378 3.771460 3 9 0 3.832396 9.717962 3.954484 4 8 0 3.138738 5.678168 4.877454 5 1 0 3.377145 5.429817 3.958288 6 7 0 5.322702 7.403089 0.970454 7 7 0 4.498288 5.999969 2.520827 8 7 0 4.998392 7.112412 3.111038 9 7 0 2.016008 7.547892 8.471431 10 7 0 -0.444658 9.372497 15.439446 11 6 0 4.713091 6.224594 1.238896 12 6 0 5.480112 7.934839 2.169635 13 6 0 4.933355 7.261367 4.555565 14 6 0 3.529289 6.988468 5.058566 15 6 0 2.380173 8.045002 4.919189 16 6 0 1.043558 7.521118 4.564396 17 6 0 0.089448 8.349207 4.105335 18 6 0 0.282176 9.779936 4.196260 19 6 0 1.557765 10.217373 4.183426 20 6 0 2.589074 9.396524 4.382502 21 6 0 3.037582 7.616441 6.290607 22 6 0 2.288330 6.928957 7.362213 23 6 0 1.086669 5.483325 8.893719 24 6 0 1.331634 6.744114 9.356564 25 6 0 0.942207 7.293459 10.668421 26 6 0 0.248491 6.521579 11.607207 27 6 0 -0.110340 7.050892 12.833835 28 6 0 0.222719 8.373331 13.143648 29 6 0 0.915532 9.154630 12.214986 30 6 0 1.269248 8.614609 10.990443 31 6 0 -0.146636 8.926258 14.413846 32 1 0 4.419994 5.514116 0.479308 33 1 0 5.925478 8.891613 2.398520 34 1 0 0.837035 6.467217 4.690658 35 1 0 -0.579542 10.399923 4.437392 36 1 0 3.644203 8.421666 6.691011 37 1 0 0.576043 4.668813 9.384857 38 1 0 -0.017273 5.494926 11.384304 39 1 0 -0.647537 6.444869 13.553978 40 1 0 1.173492 10.179518 12.455401 41 1 0 1.805819 9.213429 10.265626 42 1 0 5.276807 8.258732 4.810312 43 1 0 5.594753 6.525065 5.018688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243181 0.000000 3 F 5.953486 5.290804 0.000000 4 O 2.845745 4.925251 4.201544 0.000000 5 H 3.744248 5.129860 4.312244 0.981520 0.000000 6 N 7.596574 7.046623 4.060059 4.796842 4.075063 7 N 5.585001 6.060436 4.040081 2.739639 1.910059 8 N 5.634131 6.207257 2.976548 2.938639 2.485438 9 N 2.562898 5.663073 5.330223 4.203934 5.167919 10 N 9.352402 11.782704 12.260379 11.749233 12.726661 11 C 6.836852 6.576214 4.511503 4.002033 3.132334 12 C 6.901029 6.797435 3.013333 4.231652 3.727852 13 C 4.671944 6.140826 2.758309 2.414702 2.476511 14 C 3.356642 4.911289 2.959900 1.379209 1.913936 15 C 3.718811 3.692600 2.416279 2.485773 2.959134 16 C 3.616280 2.337382 3.602184 2.807890 3.191635 17 C 4.736484 1.344537 3.988221 4.126594 4.399250 18 C 5.665610 2.402249 3.558982 5.044647 5.344061 19 C 5.851985 3.582188 2.340037 4.856493 5.126550 20 C 5.129627 4.058494 1.353651 3.791211 4.066421 21 C 2.869577 4.873233 3.241233 2.400861 3.215017 22 C 1.743846 5.045204 4.666402 2.908899 3.875518 23 C 1.715030 6.072712 7.061672 4.514348 5.441288 24 C 2.543271 6.206675 6.654326 4.946139 5.920547 25 C 3.989324 7.224172 7.701193 6.400720 7.377531 26 C 4.705945 8.070538 9.034678 7.372547 8.335849 27 C 6.079799 9.156724 10.074786 8.703153 9.672940 28 C 6.767747 9.481512 9.963862 9.170443 10.148178 29 C 6.299428 8.779713 8.778459 8.418303 9.386524 30 C 4.984027 7.641233 7.569137 7.034651 8.002333 31 C 8.197327 10.738378 11.218634 10.596535 11.574145 32 H 7.351809 6.869630 5.485840 4.583909 3.632897 33 H 7.406728 7.254392 2.735848 4.923135 4.572844 34 H 3.017707 2.587305 4.481237 2.440354 2.839845 35 H 6.313087 2.662673 4.490375 6.026129 6.370782 36 H 3.734064 5.618579 3.033872 3.327351 4.060819 37 H 2.444776 6.687316 8.098561 5.282318 6.154100 38 H 4.431795 8.054460 9.373165 7.234161 8.165294 39 H 6.775813 9.898836 11.087526 9.497673 10.454935 40 H 7.123167 9.272703 8.918991 9.030483 9.980815 41 H 4.918317 7.248782 6.647713 6.580816 7.521123 42 H 5.268343 6.497234 2.224437 3.351889 3.512466 43 H 4.667067 6.968249 3.799082 2.601767 2.691059 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184438 1.354984 0.000000 9 N 8.198770 6.630796 6.149640 0.000000 10 N 15.700087 14.237183 13.664715 7.611656 0.000000 11 C 1.353712 1.319069 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339656 7.201553 14.603343 13 C 3.608974 2.433222 1.453643 4.891525 12.322287 14 C 4.483403 2.890711 2.442641 3.774999 11.368312 15 C 4.966189 3.797461 3.315751 3.605296 10.973502 16 C 5.589402 4.292461 4.233202 4.026326 11.131447 17 C 6.173294 5.240939 5.159072 4.839063 11.392738 18 C 6.439108 5.905152 5.525947 5.124966 11.274020 19 C 5.693692 5.403462 4.756965 5.071795 11.463922 20 C 4.805057 4.318277 3.555082 4.523847 11.465607 21 C 5.794076 4.354065 3.769414 2.409212 9.945401 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187360 7.247055 7.169024 2.303136 7.766413 24 C 9.310730 7.570254 7.251714 1.377638 6.860399 25 C 10.641960 8.983435 8.579013 2.458567 5.385952 26 C 11.818002 10.044658 9.751694 3.743064 4.826412 27 C 13.053038 11.344691 10.983429 4.878416 3.505828 28 C 13.233965 11.694343 11.182586 5.072164 2.591219 29 C 12.203710 10.805774 10.184414 4.219818 3.506383 30 C 10.876509 9.433845 8.845798 2.835659 4.827577 31 C 14.593097 13.098946 12.550491 6.472189 1.157498 32 H 2.150424 2.099996 3.132905 8.590077 16.197459 33 H 2.149050 3.226985 2.129019 7.346412 14.521557 34 H 5.902286 4.281502 4.497596 4.105128 11.208026 35 H 7.472426 6.986929 6.609108 5.580720 11.050747 36 H 6.048109 4.897398 4.045266 2.566008 9.703504 37 H 10.040379 8.016912 8.055381 3.346183 7.734632 38 H 11.857685 9.960250 9.809184 4.102894 5.626935 39 H 13.960910 12.182277 11.890212 5.843237 3.488145 40 H 12.523119 11.279125 10.552446 4.848434 3.489157 41 H 10.101783 8.806681 8.111408 2.457098 5.644321 42 H 3.934303 3.309055 2.068598 4.953978 12.122464 43 H 4.151281 2.777997 2.083207 5.076910 12.376371 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481911 2.538733 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722388 4.145093 2.695375 1.567213 0.000000 16 C 5.119120 5.058562 3.898470 2.589744 1.478807 17 C 5.840250 5.742637 4.984931 3.820047 2.449962 18 C 6.404644 5.876234 5.301486 4.368020 2.816773 19 C 5.879508 4.964888 4.502340 3.883117 2.436574 20 C 4.945184 3.923187 3.175610 2.672041 1.469110 21 C 5.501304 4.801014 2.594302 1.467668 1.580076 22 C 6.623488 6.177550 3.870908 2.617309 2.687445 23 C 8.502748 8.397950 6.064488 4.789597 4.902268 24 C 8.809125 8.383295 6.024080 4.833444 4.741523 25 C 10.211659 9.655740 7.300500 6.185182 5.973796 26 C 11.292596 10.882781 8.498288 7.339367 7.182930 27 C 12.585343 12.073097 9.696026 8.585196 8.356587 28 C 12.903628 12.176264 9.858079 8.844195 8.509062 29 C 11.978360 11.101007 8.854043 7.920753 7.523637 30 C 10.614372 9.797965 7.527590 6.552807 6.198285 31 C 14.300183 13.511621 11.214449 10.236636 9.864578 32 H 1.080583 3.137030 4.464560 4.892512 5.502617 33 H 3.150809 1.079886 2.880078 4.054568 4.431670 34 H 5.195896 5.483396 4.174777 2.766819 2.218762 35 H 7.461616 6.923783 6.344804 5.376465 3.812833 36 H 5.974546 4.904120 2.751061 2.175348 2.208846 37 H 9.267810 9.315376 7.002112 5.728809 5.881813 38 H 11.217757 11.003842 8.617466 7.404305 7.351759 39 H 13.433023 13.014275 10.620003 9.482268 9.289082 40 H 12.408874 11.374644 9.222775 8.393196 7.925070 41 H 9.943200 8.982221 6.796825 5.918975 5.502681 42 H 4.148554 2.668223 1.085169 2.174631 2.906549 43 H 3.892870 3.180834 1.092735 2.117186 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639132 3.742172 4.081575 3.659906 2.647777 22 C 3.118957 4.178450 4.709139 4.631640 3.880466 23 C 4.785133 5.668893 6.416712 6.694774 6.158038 24 C 4.863291 5.629809 6.078348 6.235064 5.775615 25 C 6.109110 6.701933 6.964702 7.140263 6.829923 26 C 7.157681 7.722927 8.095687 8.395571 8.120345 27 C 8.362788 8.826792 9.066943 9.361558 9.176812 28 C 8.660463 9.039328 9.057473 9.244913 9.132593 29 C 7.824084 8.191311 8.067968 8.126983 8.012932 30 C 6.522327 6.990499 6.963707 6.999113 6.783673 31 C 10.020113 10.327349 10.262149 10.451481 10.408320 32 H 5.667126 6.319765 7.009599 6.635771 5.801748 33 H 5.513838 6.104642 5.988976 4.901065 3.914423 34 H 1.081343 2.107931 3.395056 3.852324 3.427162 35 H 3.307280 2.182487 1.088618 2.160071 3.324147 36 H 3.478050 4.396277 4.401352 3.723677 2.718981 37 H 5.620593 6.454101 7.289133 7.668453 7.171269 38 H 7.193189 7.819316 8.373706 8.754136 8.428568 39 H 9.210359 9.666774 9.977671 10.339361 10.163853 40 H 8.327781 8.616774 8.316701 8.280983 8.233387 41 H 5.995748 6.453061 6.283281 6.169489 5.937859 42 H 4.304061 5.235826 5.257134 4.249769 2.949831 43 H 4.681012 5.871123 6.284428 5.534263 4.205248 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890043 2.424737 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406202 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478225 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484392 1.398604 31 C 8.822805 7.722940 6.621679 5.702906 4.228454 32 H 6.332616 7.343034 9.050653 9.479269 10.912337 33 H 5.011421 6.459033 8.787383 8.609850 9.786641 34 H 2.953465 3.075169 4.323897 4.700211 6.035511 35 H 4.926029 5.369066 6.841641 6.419952 7.126821 36 H 1.084759 2.125344 4.475126 3.907343 4.938971 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725780 4.038933 2.673717 2.143445 42 H 2.760062 4.148674 6.475674 6.207001 7.351051 43 H 3.057450 4.072796 6.035222 6.085995 7.359083 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406186 1.384285 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926716 13.248394 13.644696 12.777353 11.402816 33 H 11.074527 12.194882 12.175707 11.024144 9.776418 34 H 6.941757 8.218852 8.686984 7.990236 6.669737 35 H 8.193500 9.051874 8.974943 8.017292 7.039023 36 H 6.269783 7.328705 7.303795 6.204611 4.915563 37 H 2.911850 4.247454 5.289310 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397453 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867244 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631306 9.739464 9.746868 8.640171 7.374361 43 H 8.484758 9.690258 9.914122 8.977552 7.664075 31 32 33 34 35 31 C 0.000000 32 H 15.055503 0.000000 33 H 13.462534 4.166214 0.000000 34 H 10.077444 5.610835 6.084721 0.000000 35 H 10.093995 8.033237 6.981925 4.187722 0.000000 36 H 8.617846 6.902242 4.883701 3.962509 5.179993 37 H 6.628637 9.736493 9.759989 5.033674 7.658878 38 H 4.579181 11.773218 11.295932 6.817631 8.522602 39 H 2.673493 14.053227 13.177076 8.986818 9.937768 40 H 2.673744 13.256416 11.197362 8.613107 8.210370 41 H 4.593721 10.783824 8.886310 6.289713 6.408279 42 H 11.049307 5.198523 2.576441 4.789094 6.246647 43 H 11.269351 4.796671 3.546153 4.769363 7.312616 36 37 38 39 40 36 H 0.000000 37 H 5.545658 0.000000 38 H 6.633191 2.243273 0.000000 39 H 8.332292 4.693942 2.450941 0.000000 40 H 6.513268 6.336644 4.950816 4.297746 0.000000 41 H 4.096879 4.789743 4.289799 4.949458 2.475536 42 H 2.495791 7.477377 8.881626 10.716327 8.886732 43 H 3.193494 6.906269 8.548514 10.574677 9.391873 41 42 43 41 H 0.000000 42 H 6.536028 0.000000 43 H 7.008115 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200929 0.0637574 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3207842062 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000019 -0.000002 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 482. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2513 1741. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 482. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3269 1785. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000957 0.000000288 -0.000000536 2 9 0.000000644 0.000002006 -0.000000497 3 9 0.000001467 -0.000000139 0.000000628 4 8 -0.000000553 -0.000000040 0.000000128 5 1 -0.000000409 0.000000078 -0.000000414 6 7 0.000000785 -0.000000394 0.000000839 7 7 -0.000000042 -0.000000318 0.000000068 8 7 0.000000466 -0.000000543 0.000000479 9 7 -0.000000150 -0.000000236 -0.000000015 10 7 -0.000000693 -0.000000296 0.000000386 11 6 0.000000470 0.000000239 -0.000000144 12 6 0.000000878 -0.000000237 0.000000251 13 6 0.000000348 -0.000000757 0.000000415 14 6 0.000000346 -0.000000052 0.000000067 15 6 0.000000180 0.000000009 0.000000400 16 6 0.000000482 0.000000739 -0.000000221 17 6 0.000000741 0.000001422 -0.000000174 18 6 0.000001224 0.000001421 0.000000075 19 6 0.000001383 0.000000550 0.000000451 20 6 0.000001287 0.000000420 0.000000411 21 6 -0.000000079 -0.000000157 -0.000000119 22 6 -0.000000379 -0.000000161 -0.000000146 23 6 -0.000001402 -0.000000056 -0.000000433 24 6 -0.000000670 -0.000000146 -0.000000353 25 6 -0.000000768 -0.000000297 -0.000000272 26 6 -0.000001287 -0.000000121 -0.000000292 27 6 -0.000001159 -0.000000319 -0.000000636 28 6 -0.000000588 -0.000000191 -0.000000139 29 6 -0.000000168 -0.000000615 -0.000000005 30 6 -0.000000182 -0.000000057 0.000000159 31 6 -0.000000557 -0.000000700 -0.000000643 32 1 0.000000164 0.000000219 0.000000039 33 1 0.000001287 -0.000000753 0.000000813 34 1 -0.000000113 0.000001042 -0.000000383 35 1 0.000001545 0.000001542 0.000000044 36 1 0.000000399 -0.000000612 0.000000370 37 1 -0.000001591 0.000000223 -0.000000774 38 1 -0.000001574 0.000000100 -0.000000738 39 1 -0.000001540 -0.000000078 -0.000000657 40 1 0.000000234 -0.000000589 0.000000331 41 1 0.000000137 -0.000000508 0.000000286 42 1 0.000000633 -0.000000906 0.000000600 43 1 -0.000000238 -0.000001022 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002006 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 0.000000516 RMS 0.000000080 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 27 85 DE= -4.09D-12 DEPred=-3.33D-11 R= 1.23D-01 Trust test= 1.23D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00071 0.00185 0.00267 0.00316 0.00944 Eigenvalues --- 0.01229 0.01528 0.01544 0.01614 0.01822 Eigenvalues --- 0.01869 0.01959 0.01979 0.02036 0.02116 Eigenvalues --- 0.02136 0.02165 0.02172 0.02188 0.02217 Eigenvalues --- 0.02230 0.02236 0.02252 0.02293 0.02430 Eigenvalues --- 0.02446 0.02536 0.02595 0.02637 0.02864 Eigenvalues --- 0.03052 0.03779 0.04089 0.05343 0.05625 Eigenvalues --- 0.05785 0.05880 0.06555 0.06743 0.07540 Eigenvalues --- 0.07764 0.08497 0.09180 0.10234 0.12655 Eigenvalues --- 0.13091 0.14238 0.15815 0.15892 0.15943 Eigenvalues --- 0.15996 0.16006 0.16016 0.16020 0.16136 Eigenvalues --- 0.16728 0.17734 0.19848 0.20542 0.21256 Eigenvalues --- 0.22011 0.22436 0.22858 0.22890 0.24007 Eigenvalues --- 0.24246 0.24333 0.24439 0.24690 0.24997 Eigenvalues --- 0.25275 0.25879 0.26124 0.27091 0.28025 Eigenvalues --- 0.29449 0.29965 0.30984 0.31871 0.32415 Eigenvalues --- 0.33246 0.34259 0.34460 0.35015 0.35099 Eigenvalues --- 0.35301 0.35354 0.35416 0.35464 0.35476 Eigenvalues --- 0.35517 0.35640 0.35758 0.35825 0.35941 Eigenvalues --- 0.35992 0.36235 0.36794 0.40751 0.42444 Eigenvalues --- 0.42769 0.43629 0.44341 0.46042 0.46466 Eigenvalues --- 0.46960 0.48007 0.48320 0.49392 0.49908 Eigenvalues --- 0.51068 0.51633 0.52172 0.53032 0.53440 Eigenvalues --- 0.54572 0.56403 0.57067 0.59299 0.60862 Eigenvalues --- 0.65015 0.67615 1.34781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-8.14934766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.29030 0.41418 0.29552 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 0.00000 -0.00000 2.54081 R4 2.55803 0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18735 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 -0.00000 0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15127 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 -0.00000 0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10300 -0.00000 -0.00000 0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 -0.00000 0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 -0.00000 0.00000 -0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 0.00000 -0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 -0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 0.00000 2.19497 A51 2.09899 0.00000 -0.00000 0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 -0.00000 0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00933 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12547 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00001 2.95564 D8 -0.00823 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00972 0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 0.00000 0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 0.00000 0.00000 -3.02772 D22 1.18529 -0.00000 -0.00000 0.00000 0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 0.00000 -0.00000 2.25165 D24 0.09529 -0.00000 -0.00000 0.00000 -0.00000 0.09529 D25 -1.97487 -0.00000 -0.00000 0.00000 -0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 -0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85794 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00001 -0.00000 -0.00001 -0.03862 D40 -2.56382 -0.00000 -0.00000 0.00000 -0.00000 -2.56382 D41 2.45078 0.00000 -0.00001 -0.00000 -0.00001 2.45077 D42 -0.07442 0.00000 -0.00000 0.00000 -0.00000 -0.07442 D43 0.10017 -0.00000 0.00001 0.00000 0.00001 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 0.00001 0.00000 0.00001 -2.36108 D46 0.21177 -0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00001 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00001 0.30108 D49 -0.25974 -0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80856 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03503 0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00001 3.04466 D55 -2.51650 0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19643 -0.00000 -0.00000 -0.00000 -0.00001 1.19642 D58 -2.07712 -0.00000 -0.00000 -0.00000 -0.00001 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13344 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 -0.00000 -0.24084 D75 -0.09329 -0.00000 -0.00003 -0.00000 -0.00003 -0.09332 D76 3.02137 -0.00000 -0.00003 -0.00000 -0.00003 3.02134 D77 1.24518 -0.00000 -0.00003 -0.00000 -0.00003 1.24515 D78 -1.92334 -0.00000 -0.00003 0.00000 -0.00003 -1.92337 D79 -2.68962 -0.00000 -0.00003 0.00000 -0.00003 -2.68965 D80 0.42504 -0.00000 -0.00003 0.00000 -0.00002 0.42502 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 -0.00000 0.00000 -0.00000 3.14029 D84 -0.00079 0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13927 -0.00000 -0.00002 -0.00000 -0.00002 -3.13929 D86 0.00232 -0.00000 -0.00002 -0.00000 -0.00002 0.00230 D87 0.00178 -0.00000 -0.00002 -0.00000 -0.00002 0.00176 D88 -3.13981 -0.00000 -0.00002 0.00000 -0.00002 -3.13984 D89 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D91 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D94 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 -0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 0.00000 -0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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 0.000172 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.030899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728866 5.277921 7.316792 2 9 0 -1.125665 7.880338 3.771398 3 9 0 3.832379 9.717968 3.954482 4 8 0 3.138742 5.678173 4.877464 5 1 0 3.377156 5.429820 3.958300 6 7 0 5.322724 7.403091 0.970472 7 7 0 4.498308 5.999972 2.520845 8 7 0 4.998401 7.112421 3.111054 9 7 0 2.015995 7.547900 8.471432 10 7 0 -0.444592 9.372476 15.439483 11 6 0 4.713120 6.224593 1.238915 12 6 0 5.480122 7.934848 2.169652 13 6 0 4.933351 7.261384 4.555580 14 6 0 3.529282 6.988478 5.058571 15 6 0 2.380157 8.045001 4.919177 16 6 0 1.043552 7.521103 4.564369 17 6 0 0.089441 8.349180 4.105288 18 6 0 0.282155 9.779912 4.196206 19 6 0 1.557740 10.217359 4.183388 20 6 0 2.589054 9.396522 4.382484 21 6 0 3.037557 7.616454 6.290603 22 6 0 2.288305 6.928969 7.362208 23 6 0 1.086634 5.483341 8.893710 24 6 0 1.331616 6.744124 9.356563 25 6 0 0.942205 7.293462 10.668427 26 6 0 0.248462 6.521592 11.607200 27 6 0 -0.110352 7.050898 12.833836 28 6 0 0.222751 8.373322 13.143669 29 6 0 0.915589 9.154612 12.215019 30 6 0 1.269288 8.614598 10.990468 31 6 0 -0.146586 8.926242 14.413875 32 1 0 4.420033 5.514110 0.479327 33 1 0 5.925481 8.891625 2.398535 34 1 0 0.837036 6.467201 4.690636 35 1 0 -0.579573 10.399893 4.437320 36 1 0 3.644168 8.421687 6.691007 37 1 0 0.576003 4.668831 9.384846 38 1 0 -0.017338 5.494951 11.384282 39 1 0 -0.647570 6.444883 13.553970 40 1 0 1.173583 10.179488 12.455449 41 1 0 1.805880 9.213410 10.265660 42 1 0 5.276794 8.258752 4.810325 43 1 0 5.594748 6.525089 5.018713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243161 0.000000 3 F 5.953479 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129850 4.312245 0.981520 0.000000 6 N 7.596574 7.046607 4.060062 4.796843 4.075065 7 N 5.585005 6.060423 4.040083 2.739640 1.910061 8 N 5.634136 6.207248 2.976550 2.938639 2.485439 9 N 2.562897 5.663114 5.330223 4.203932 5.167918 10 N 9.352401 11.782807 12.260387 11.749230 12.726659 11 C 6.836853 6.576197 4.511505 4.002035 3.132335 12 C 6.901032 6.797425 3.013336 4.231653 3.727854 13 C 4.671953 6.140824 2.758308 2.414702 2.476512 14 C 3.356645 4.911289 2.959898 1.379209 1.913936 15 C 3.718800 3.692600 2.416279 2.485773 2.959132 16 C 3.616263 2.337382 3.602184 2.807889 3.191628 17 C 4.736465 1.344537 3.988221 4.126593 4.399242 18 C 5.665593 2.402249 3.558983 5.044647 5.344055 19 C 5.851970 3.582187 2.340037 4.856492 5.126545 20 C 5.129616 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873237 3.241229 2.400861 3.215016 22 C 1.743846 5.045217 4.666399 2.908898 3.875517 23 C 1.715031 6.072721 7.061668 4.514348 5.441289 24 C 2.543270 6.206713 6.654325 4.946138 5.920546 25 C 3.989323 7.224231 7.701194 6.400718 7.377530 26 C 4.705945 8.070577 9.034677 7.372546 8.335848 27 C 6.079799 9.156780 10.074787 8.703152 9.672939 28 C 6.767746 9.481599 9.963867 9.170440 10.148176 29 C 6.299427 8.779820 8.778468 8.418299 9.386522 30 C 4.984027 7.641329 7.569145 7.034648 8.002331 31 C 8.197326 10.738475 11.218641 10.596531 11.574142 32 H 7.351808 6.869609 5.485842 4.583910 3.632898 33 H 7.406732 7.254385 2.735852 4.923136 4.572846 34 H 3.017689 2.587305 4.481237 2.440353 2.839839 35 H 6.313069 2.662673 4.490376 6.026129 6.370776 36 H 3.734067 5.618584 3.033865 3.327350 4.060819 37 H 2.444776 6.687320 8.098557 5.282319 6.154101 38 H 4.431794 8.054468 9.373159 7.234161 8.165294 39 H 6.775813 9.898880 11.087525 9.497671 10.454934 40 H 7.123167 9.272830 8.919004 9.030479 9.980812 41 H 4.918316 7.248895 6.647725 6.580812 7.521120 42 H 5.268352 6.497234 2.224436 3.351889 3.512467 43 H 4.667081 6.968246 3.799081 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630795 6.149637 0.000000 10 N 15.700085 14.237178 13.664705 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201551 14.603336 13 C 3.608974 2.433222 1.453643 4.891518 12.322269 14 C 4.483402 2.890711 2.442641 3.774997 11.368309 15 C 4.966188 3.797460 3.315753 3.605307 10.973524 16 C 5.589395 4.292455 4.233199 4.026351 11.131498 17 C 6.173282 5.240929 5.159066 4.839098 11.392818 18 C 6.439098 5.905144 5.525942 5.125001 11.274104 19 C 5.693684 5.403456 4.756962 5.071817 11.463980 20 C 4.805054 4.318275 3.555082 4.523858 11.465636 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247057 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251712 1.377638 6.860398 25 C 10.641959 8.983433 8.579008 2.458567 5.385952 26 C 11.818002 10.044657 9.751692 3.743064 4.826412 27 C 13.053037 11.344690 10.983425 4.878416 3.505829 28 C 13.233964 11.694339 11.182578 5.072164 2.591219 29 C 12.203709 10.805769 10.184403 4.219818 3.506383 30 C 10.876508 9.433841 8.845789 2.835659 4.827576 31 C 14.593095 13.098941 12.550482 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590077 16.197463 33 H 2.149049 3.226985 2.129020 7.346410 14.521548 34 H 5.902280 4.281496 4.497594 4.105152 11.208073 35 H 7.472414 6.986920 6.609103 5.580761 11.050854 36 H 6.048108 4.897398 4.045267 2.566001 9.703493 37 H 10.040380 8.016915 8.055383 3.346183 7.734631 38 H 11.857685 9.960251 9.809186 4.102894 5.626935 39 H 13.960910 12.182276 11.890210 5.843237 3.488146 40 H 12.523117 11.279118 10.552433 4.848434 3.489157 41 H 10.101781 8.806675 8.111395 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953970 12.122443 43 H 4.151282 2.777998 2.083207 5.076897 12.376336 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722386 4.145094 2.695377 1.567214 0.000000 16 C 5.119112 5.058558 3.898470 2.589745 1.478807 17 C 5.840237 5.742630 4.984929 3.820047 2.449963 18 C 6.404632 5.876227 5.301486 4.368021 2.816774 19 C 5.879500 4.964884 4.502340 3.883117 2.436574 20 C 4.945181 3.923187 3.175611 2.672040 1.469110 21 C 5.501303 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870908 2.617309 2.687446 23 C 8.502749 8.397951 6.064490 4.789599 4.902267 24 C 8.809125 8.383294 6.024075 4.833443 4.741531 25 C 10.211659 9.655737 7.300491 6.185181 5.973809 26 C 11.292596 10.882780 8.498284 7.339367 7.182935 27 C 12.585343 12.073094 9.696018 8.585195 8.356597 28 C 12.903628 12.176258 9.858064 8.844193 8.509081 29 C 11.978360 11.100999 8.854023 7.920750 7.523663 30 C 10.614372 9.797958 7.527571 6.552804 6.198310 31 C 14.300183 13.511614 11.214432 10.236633 9.864599 32 H 1.080583 3.137030 4.464561 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054569 4.431673 34 H 5.195889 5.483393 4.174777 2.766820 2.218762 35 H 7.461603 6.923776 6.344805 5.376467 3.812834 36 H 5.974545 4.904120 2.751062 2.175347 2.208846 37 H 9.267811 9.315379 7.002115 5.728810 5.881811 38 H 11.217757 11.003843 8.617468 7.404306 7.351756 39 H 13.433023 13.014273 10.619999 9.482267 9.289088 40 H 12.408874 11.374635 9.222750 8.393192 7.925103 41 H 9.943199 8.982212 6.796800 5.918971 5.502714 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639134 3.742174 4.081579 3.659907 2.647775 22 C 3.118964 4.178460 4.709148 4.631644 3.880467 23 C 4.785136 5.668899 6.416716 6.694774 6.158036 24 C 4.863312 5.629839 6.078376 6.235081 5.775623 25 C 6.109142 6.701980 6.964750 7.140293 6.829938 26 C 7.157700 7.722956 8.095716 8.395588 8.120352 27 C 8.362815 8.826834 9.066986 9.361584 9.176824 28 C 8.660507 9.039396 9.057545 9.244961 9.132617 29 C 7.824140 8.191396 8.068060 8.127047 8.012965 30 C 6.522380 6.990578 6.963791 6.999170 6.783704 31 C 10.020161 10.327424 10.262229 10.451535 10.408348 32 H 5.667117 6.319750 7.009585 6.635762 5.801745 33 H 5.513836 6.104638 5.988973 4.901064 3.914424 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478052 4.396281 4.401357 3.723678 2.718979 37 H 5.620592 6.454103 7.289134 7.668451 7.171266 38 H 7.193190 7.819320 8.373709 8.754135 8.428565 39 H 9.210379 9.666805 9.977703 10.339380 10.163861 40 H 8.327849 8.616877 8.316814 8.281063 8.233429 41 H 5.995813 6.453157 6.283386 6.169564 5.937900 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332615 7.343033 9.050654 9.479270 10.912339 33 H 5.011422 6.459033 8.787385 8.609849 9.786637 34 H 2.953467 3.075177 4.323900 4.700231 6.035541 35 H 4.926034 5.369078 6.841647 6.419987 7.126879 36 H 1.084759 2.125343 4.475127 3.907339 4.938964 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475676 6.206996 7.351041 43 H 3.057452 4.072795 6.035225 6.085985 7.359064 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926717 13.248396 13.644699 12.777357 11.402820 33 H 11.074525 12.194878 12.175700 11.024134 9.776409 34 H 6.941776 8.218878 8.687026 7.990287 6.669786 35 H 8.193536 9.051929 8.975033 8.017408 7.039127 36 H 6.269780 7.328700 7.303786 6.204598 4.915550 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631302 9.739455 9.746851 8.640149 7.374341 43 H 8.484749 9.690242 9.914093 8.977513 7.664040 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462525 4.166214 0.000000 34 H 10.077489 5.610826 6.084721 0.000000 35 H 10.094096 8.033221 6.981923 4.187721 0.000000 36 H 8.617835 6.902241 4.883702 3.962511 5.179999 37 H 6.628637 9.736494 9.759991 5.033675 7.658880 38 H 4.579181 11.773218 11.295934 6.817633 8.522607 39 H 2.673493 14.053228 13.177074 8.986838 9.937808 40 H 2.673744 13.256420 11.197350 8.613168 8.210513 41 H 4.593721 10.783827 8.886299 6.289771 6.408406 42 H 11.049288 5.198523 2.576441 4.789095 6.246651 43 H 11.269318 4.796671 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633192 2.243272 0.000000 39 H 8.332289 4.693942 2.450941 0.000000 40 H 6.513252 6.336644 4.950816 4.297747 0.000000 41 H 4.096862 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477380 8.881629 10.716322 8.886703 43 H 3.193496 6.906273 8.548518 10.574667 9.391825 41 42 43 41 H 0.000000 42 H 6.536001 0.000000 43 H 7.008071 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200918 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3199669604 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000003 -0.000004 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2151 1843. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2582 2033. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001008 0.000000130 -0.000000486 2 9 0.000000668 0.000001954 -0.000000460 3 9 0.000001235 -0.000000177 0.000000706 4 8 -0.000000464 -0.000000034 -0.000000179 5 1 -0.000000431 0.000000050 -0.000000209 6 7 0.000000848 -0.000000227 0.000000503 7 7 0.000000050 -0.000000145 0.000000074 8 7 0.000000413 -0.000000481 0.000000378 9 7 -0.000000263 -0.000000219 -0.000000080 10 7 -0.000000618 -0.000000500 -0.000000081 11 6 0.000000357 0.000000024 0.000000128 12 6 0.000000877 -0.000000485 0.000000542 13 6 0.000000233 -0.000000715 0.000000379 14 6 0.000000045 -0.000000225 0.000000114 15 6 0.000000562 0.000000382 0.000000078 16 6 0.000000313 0.000000909 -0.000000212 17 6 0.000000666 0.000001351 -0.000000185 18 6 0.000001356 0.000001260 0.000000095 19 6 0.000001631 0.000000683 0.000000429 20 6 0.000001159 0.000000348 0.000000339 21 6 0.000000113 -0.000000248 0.000000157 22 6 -0.000000334 -0.000000139 -0.000000101 23 6 -0.000001200 0.000000055 -0.000000563 24 6 -0.000000734 -0.000000135 -0.000000270 25 6 -0.000000718 -0.000000191 -0.000000252 26 6 -0.000001189 -0.000000088 -0.000000477 27 6 -0.000001146 -0.000000129 -0.000000451 28 6 -0.000000664 -0.000000343 -0.000000142 29 6 -0.000000217 -0.000000493 0.000000108 30 6 -0.000000227 -0.000000356 0.000000057 31 6 -0.000000621 -0.000000460 -0.000000165 32 1 0.000000159 0.000000259 -0.000000022 33 1 0.000001256 -0.000000716 0.000000839 34 1 -0.000000118 0.000000915 -0.000000414 35 1 0.000001521 0.000001602 0.000000092 36 1 0.000000370 -0.000000575 0.000000389 37 1 -0.000001592 0.000000200 -0.000000789 38 1 -0.000001557 0.000000060 -0.000000728 39 1 -0.000001510 -0.000000076 -0.000000658 40 1 0.000000181 -0.000000612 0.000000313 41 1 0.000000133 -0.000000469 0.000000238 42 1 0.000000614 -0.000000887 0.000000616 43 1 -0.000000148 -0.000001062 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001954 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 0.000000125 RMS 0.000000021 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 27 86 DE= -5.00D-12 DEPred=-3.03D-11 R= 1.65D-01 Trust test= 1.65D-01 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00057 0.00206 0.00230 0.00354 0.00922 Eigenvalues --- 0.01233 0.01523 0.01556 0.01599 0.01823 Eigenvalues --- 0.01870 0.01959 0.01981 0.02033 0.02116 Eigenvalues --- 0.02135 0.02157 0.02171 0.02187 0.02216 Eigenvalues --- 0.02230 0.02236 0.02250 0.02290 0.02437 Eigenvalues --- 0.02442 0.02536 0.02594 0.02637 0.02837 Eigenvalues --- 0.03108 0.03800 0.04130 0.05320 0.05608 Eigenvalues --- 0.05764 0.05877 0.06560 0.06745 0.07535 Eigenvalues --- 0.07739 0.08527 0.09193 0.10158 0.12628 Eigenvalues --- 0.13114 0.14242 0.15821 0.15895 0.15943 Eigenvalues --- 0.15997 0.16006 0.16020 0.16023 0.16126 Eigenvalues --- 0.16711 0.17809 0.19819 0.20553 0.21243 Eigenvalues --- 0.22015 0.22455 0.22864 0.22913 0.24003 Eigenvalues --- 0.24228 0.24337 0.24413 0.24720 0.24998 Eigenvalues --- 0.25275 0.25871 0.26135 0.27074 0.27982 Eigenvalues --- 0.29344 0.29952 0.30962 0.31856 0.32416 Eigenvalues --- 0.33241 0.34251 0.34432 0.35029 0.35103 Eigenvalues --- 0.35299 0.35358 0.35419 0.35467 0.35476 Eigenvalues --- 0.35516 0.35635 0.35757 0.35820 0.35939 Eigenvalues --- 0.35993 0.36231 0.36850 0.40774 0.42458 Eigenvalues --- 0.42769 0.43751 0.44314 0.46046 0.46437 Eigenvalues --- 0.46945 0.48023 0.48346 0.49418 0.49961 Eigenvalues --- 0.51066 0.51470 0.52124 0.53089 0.53598 Eigenvalues --- 0.54629 0.56369 0.57181 0.59236 0.60862 Eigenvalues --- 0.65017 0.67513 1.35676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-7.45123470D-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: 0.66025 0.33975 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 -0.00000 0.00000 -0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 0.00000 1.86981 A3 1.79676 0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 -0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11431 0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 -0.00000 0.00000 0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 0.00000 2.10877 A62 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00000 -3.02773 D22 1.18529 -0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 -0.00000 0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 0.00000 0.00000 -0.00000 0.00000 -3.12561 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 0.00000 0.00000 -0.92431 D37 2.85795 -0.00000 -0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 0.00000 -0.00000 1.54945 D39 -0.03862 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 0.00000 0.00000 0.10018 D44 2.67303 0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 0.00000 0.00000 -2.36108 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 -0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 -0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 -0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 0.00000 0.00000 -0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 -0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 -0.00000 0.00000 0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 0.00000 0.00000 -0.00000 0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 0.00000 0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 0.00000 0.00000 2.69313 D73 2.76420 0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09332 0.00000 0.00001 -0.00002 -0.00001 -0.09333 D76 3.02134 -0.00000 0.00001 -0.00002 -0.00001 3.02134 D77 1.24515 0.00000 0.00001 -0.00002 -0.00001 1.24514 D78 -1.92337 0.00000 0.00001 -0.00002 -0.00001 -1.92338 D79 -2.68965 0.00000 0.00001 -0.00002 -0.00001 -2.68966 D80 0.42502 0.00000 0.00001 -0.00002 -0.00001 0.42501 D81 0.00549 -0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13929 0.00000 0.00001 0.00001 0.00002 -3.13927 D86 0.00230 0.00000 0.00001 0.00001 0.00002 0.00231 D87 0.00176 0.00000 0.00001 0.00001 0.00002 0.00178 D88 -3.13984 0.00000 0.00001 0.00001 0.00002 -3.13982 D89 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14106 D93 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D94 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 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 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.390390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728845 5.277927 7.316785 2 9 0 -1.125663 7.880341 3.771379 3 9 0 3.832381 9.717969 3.954484 4 8 0 3.138738 5.678174 4.877465 5 1 0 3.377155 5.429820 3.958302 6 7 0 5.322732 7.403088 0.970478 7 7 0 4.498313 5.999970 2.520850 8 7 0 4.998404 7.112420 3.111060 9 7 0 2.015991 7.547901 8.471432 10 7 0 -0.444574 9.372470 15.439492 11 6 0 4.713128 6.224590 1.238920 12 6 0 5.480126 7.934846 2.169658 13 6 0 4.933349 7.261384 4.555586 14 6 0 3.529278 6.988479 5.058572 15 6 0 2.380154 8.045002 4.919173 16 6 0 1.043550 7.521105 4.564360 17 6 0 0.089442 8.349183 4.105275 18 6 0 0.282156 9.779914 4.196194 19 6 0 1.557741 10.217361 4.183381 20 6 0 2.589054 9.396523 4.382481 21 6 0 3.037549 7.616456 6.290601 22 6 0 2.288295 6.928972 7.362206 23 6 0 1.086617 5.483346 8.893705 24 6 0 1.331609 6.744126 9.356561 25 6 0 0.942203 7.293463 10.668428 26 6 0 0.248475 6.521587 11.607209 27 6 0 -0.110334 7.050891 12.833847 28 6 0 0.222759 8.373318 13.143675 29 6 0 0.915583 9.154614 12.215018 30 6 0 1.269277 8.614602 10.990465 31 6 0 -0.146572 8.926237 14.413883 32 1 0 4.420044 5.514105 0.479333 33 1 0 5.925483 8.891624 2.398542 34 1 0 0.837033 6.467203 4.690625 35 1 0 -0.579573 10.399895 4.437305 36 1 0 3.644160 8.421689 6.691007 37 1 0 0.575981 4.668838 9.384838 38 1 0 -0.017314 5.494943 11.384294 39 1 0 -0.647540 6.444872 13.553986 40 1 0 1.173569 10.179493 12.455444 41 1 0 1.805857 9.213418 10.265652 42 1 0 5.276792 8.258752 4.810330 43 1 0 5.594745 6.525088 5.018721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243155 0.000000 3 F 5.953478 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129850 4.312246 0.981520 0.000000 6 N 7.596574 7.046603 4.060063 4.796843 4.075064 7 N 5.585006 6.060423 4.040085 2.739640 1.910062 8 N 5.634137 6.207247 2.976552 2.938640 2.485440 9 N 2.562897 5.663126 5.330224 4.203931 5.167917 10 N 9.352401 11.782835 12.260388 11.749228 12.726658 11 C 6.836853 6.576195 4.511508 4.002035 3.132335 12 C 6.901032 6.797421 3.013336 4.231653 3.727854 13 C 4.671955 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911289 2.959898 1.379209 1.913936 15 C 3.718797 3.692600 2.416279 2.485772 2.959132 16 C 3.616258 2.337382 3.602184 2.807889 3.191628 17 C 4.736459 1.344537 3.988221 4.126593 4.399242 18 C 5.665588 2.402249 3.558983 5.044647 5.344055 19 C 5.851965 3.582187 2.340037 4.856492 5.126546 20 C 5.129613 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743845 5.045220 4.666398 2.908898 3.875517 23 C 1.715031 6.072725 7.061667 4.514348 5.441289 24 C 2.543270 6.206724 6.654325 4.946137 5.920545 25 C 3.989323 7.224249 7.701195 6.400717 7.377529 26 C 4.705945 8.070606 9.034679 7.372545 8.335848 27 C 6.079799 9.156811 10.074789 8.703151 9.672938 28 C 6.767746 9.481624 9.963868 9.170439 10.148175 29 C 6.299427 8.779834 8.778468 8.418298 9.386521 30 C 4.984027 7.641339 7.569144 7.034647 8.002330 31 C 8.197326 10.738501 11.218642 10.596530 11.574142 32 H 7.351808 6.869607 5.485845 4.583910 3.632898 33 H 7.406733 7.254380 2.735851 4.923135 4.572845 34 H 3.017685 2.587305 4.481237 2.440353 2.839838 35 H 6.313063 2.662673 4.490376 6.026129 6.370776 36 H 3.734068 5.618584 3.033863 3.327350 4.060819 37 H 2.444776 6.687321 8.098556 5.282319 6.154101 38 H 4.431794 8.054504 9.373163 7.234160 8.165293 39 H 6.775813 9.898917 11.087528 9.497670 10.454934 40 H 7.123167 9.272839 8.919003 9.030478 9.980812 41 H 4.918316 7.248895 6.647722 6.580811 7.521120 42 H 5.268354 6.497234 2.224435 3.351889 3.512467 43 H 4.667085 6.968246 3.799081 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630794 6.149636 0.000000 10 N 15.700085 14.237177 13.664702 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603333 13 C 3.608974 2.433222 1.453643 4.891515 12.322263 14 C 4.483401 2.890711 2.442641 3.774997 11.368308 15 C 4.966187 3.797461 3.315753 3.605311 10.973531 16 C 5.589392 4.292455 4.233199 4.026360 11.131513 17 C 6.173279 5.240930 5.159065 4.839108 11.392838 18 C 6.439096 5.905145 5.525942 5.125009 11.274125 19 C 5.693684 5.403458 4.756963 5.071823 11.463993 20 C 4.805054 4.318277 3.555082 4.523861 11.465643 21 C 5.794074 4.354065 3.769415 2.409212 9.945399 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247058 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860398 25 C 10.641959 8.983433 8.579007 2.458567 5.385952 26 C 11.818002 10.044656 9.751690 3.743064 4.826412 27 C 13.053036 11.344688 10.983422 4.878416 3.505829 28 C 13.233963 11.694338 11.182576 5.072164 2.591219 29 C 12.203708 10.805768 10.184402 4.219818 3.506383 30 C 10.876507 9.433841 8.845788 2.835659 4.827576 31 C 14.593095 13.098940 12.550479 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197465 33 H 2.149049 3.226985 2.129020 7.346408 14.521544 34 H 5.902276 4.281495 4.497592 4.105161 11.208088 35 H 7.472413 6.986922 6.609104 5.580771 11.050880 36 H 6.048108 4.897399 4.045267 2.565999 9.703490 37 H 10.040379 8.016915 8.055384 3.346183 7.734631 38 H 11.857684 9.960250 9.809183 4.102894 5.626935 39 H 13.960909 12.182275 11.890206 5.843237 3.488146 40 H 12.523116 11.279118 10.552432 4.848434 3.489157 41 H 10.101780 8.806675 8.111396 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953968 12.122437 43 H 4.151282 2.777997 2.083207 5.076892 12.376325 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722386 4.145093 2.695377 1.567214 0.000000 16 C 5.119111 5.058555 3.898470 2.589745 1.478807 17 C 5.840236 5.742627 4.984929 3.820047 2.449963 18 C 6.404632 5.876225 5.301486 4.368021 2.816774 19 C 5.879502 4.964883 4.502340 3.883117 2.436574 20 C 4.945182 3.923186 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397951 6.064490 4.789599 4.902267 24 C 8.809125 8.383293 6.024073 4.833443 4.741534 25 C 10.211659 9.655735 7.300488 6.185181 5.973814 26 C 11.292597 10.882777 8.498278 7.339366 7.182943 27 C 12.585344 12.073092 9.696012 8.585194 8.356605 28 C 12.903628 12.176256 9.858059 8.844192 8.509087 29 C 11.978360 11.100998 8.854020 7.920749 7.523667 30 C 10.614372 9.797957 7.527569 6.552804 6.198312 31 C 14.300183 13.511612 11.214427 10.236632 9.864605 32 H 1.080583 3.137030 4.464560 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195887 5.483390 4.174777 2.766821 2.218762 35 H 7.461604 6.923774 6.344805 5.376467 3.812834 36 H 5.974545 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002116 5.728811 5.881810 38 H 11.217758 11.003841 8.617462 7.404305 7.351765 39 H 13.433024 13.014271 10.619991 9.482266 9.289098 40 H 12.408874 11.374633 9.222748 8.393191 7.925105 41 H 9.943199 8.982212 6.796801 5.918971 5.502713 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892871 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659906 2.647774 22 C 3.118967 4.178462 4.709150 4.631645 3.880467 23 C 4.785138 5.668901 6.416717 6.694774 6.158036 24 C 4.863319 5.629848 6.078384 6.235085 5.775626 25 C 6.109153 6.701994 6.964762 7.140301 6.829942 26 C 7.157716 7.722979 8.095737 8.395602 8.120361 27 C 8.362832 8.826858 9.067009 9.361600 9.176833 28 C 8.660520 9.039415 9.057563 9.244973 9.132623 29 C 7.824149 8.191408 8.068071 8.127053 8.012968 30 C 6.522386 6.990586 6.963797 6.999174 6.783706 31 C 10.020175 10.327444 10.262248 10.451548 10.408355 32 H 5.667116 6.319750 7.009586 6.635764 5.801746 33 H 5.513833 6.104634 5.988970 4.901061 3.914422 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396281 4.401356 3.723676 2.718978 37 H 5.620593 6.454103 7.289133 7.668449 7.171265 38 H 7.193210 7.819348 8.373735 8.754152 8.428575 39 H 9.210399 9.666834 9.977730 10.339398 10.163871 40 H 8.327854 8.616884 8.316820 8.281066 8.233430 41 H 5.995813 6.453156 6.283383 6.169561 5.937897 42 H 4.304063 5.235827 5.257137 4.249771 2.949834 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332615 7.343033 9.050654 9.479270 10.912340 33 H 5.011421 6.459032 8.787384 8.609847 9.786635 34 H 2.953469 3.075181 4.323904 4.700240 6.035553 35 H 4.926034 5.369080 6.841648 6.419996 7.126894 36 H 1.084759 2.125342 4.475127 3.907338 4.938962 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673717 2.143445 42 H 2.760065 4.148674 6.475677 6.206995 7.351038 43 H 3.057452 4.072794 6.035225 6.085981 7.359058 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452619 3.717733 32 H 11.926719 13.248398 13.644701 12.777357 11.402820 33 H 11.074522 12.194875 12.175696 11.024131 9.776408 34 H 6.941793 8.218896 8.687040 7.990297 6.669793 35 H 8.193562 9.051957 8.975055 8.017420 7.039135 36 H 6.269777 7.328696 7.303782 6.204595 4.915549 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631296 9.739449 9.746846 8.640146 7.374339 43 H 8.484738 9.690231 9.914084 8.977508 7.664037 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462522 4.166214 0.000000 34 H 10.077504 5.610824 6.084717 0.000000 35 H 10.094120 8.033222 6.981919 4.187721 0.000000 36 H 8.617832 6.902242 4.883701 3.962512 5.179999 37 H 6.628637 9.736494 9.759991 5.033677 7.658878 38 H 4.579181 11.773220 11.295930 6.817654 8.522638 39 H 2.673493 14.053230 13.177069 8.986858 9.937841 40 H 2.673744 13.256421 11.197347 8.613174 8.210520 41 H 4.593721 10.783827 8.886298 6.289773 6.408403 42 H 11.049283 5.198523 2.576442 4.789096 6.246652 43 H 11.269308 4.796671 3.546155 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633188 2.243273 0.000000 39 H 8.332284 4.693942 2.450941 0.000000 40 H 6.513250 6.336644 4.950816 4.297747 0.000000 41 H 4.096862 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477381 8.881622 10.716314 8.886701 43 H 3.193496 6.906275 8.548504 10.574653 9.391822 41 42 43 41 H 0.000000 42 H 6.536002 0.000000 43 H 7.008072 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200913 0.0637571 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3197199674 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000021 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3119 508. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000984 0.000000080 -0.000000483 2 9 0.000000599 0.000001933 -0.000000462 3 9 0.000001343 -0.000000136 0.000000641 4 8 -0.000000467 -0.000000015 -0.000000214 5 1 -0.000000420 0.000000050 -0.000000195 6 7 0.000000860 -0.000000183 0.000000448 7 7 0.000000039 -0.000000135 0.000000068 8 7 0.000000396 -0.000000448 0.000000350 9 7 -0.000000322 -0.000000229 -0.000000057 10 7 -0.000000603 -0.000000538 -0.000000179 11 6 0.000000313 -0.000000025 0.000000158 12 6 0.000000918 -0.000000518 0.000000618 13 6 0.000000250 -0.000000705 0.000000389 14 6 -0.000000005 -0.000000257 0.000000099 15 6 0.000000542 0.000000293 0.000000095 16 6 0.000000332 0.000000900 -0.000000185 17 6 0.000000785 0.000001370 -0.000000170 18 6 0.000001350 0.000001268 0.000000120 19 6 0.000001494 0.000000783 0.000000370 20 6 0.000001132 0.000000270 0.000000406 21 6 0.000000122 -0.000000248 0.000000141 22 6 -0.000000338 -0.000000118 -0.000000078 23 6 -0.000001144 0.000000080 -0.000000542 24 6 -0.000000752 -0.000000094 -0.000000285 25 6 -0.000000714 -0.000000195 -0.000000239 26 6 -0.000001183 -0.000000065 -0.000000548 27 6 -0.000001209 -0.000000250 -0.000000506 28 6 -0.000000652 -0.000000387 -0.000000237 29 6 -0.000000111 -0.000000416 0.000000020 30 6 -0.000000196 -0.000000430 0.000000040 31 6 -0.000000696 -0.000000325 0.000000144 32 1 0.000000155 0.000000267 -0.000000034 33 1 0.000001249 -0.000000721 0.000000835 34 1 -0.000000107 0.000000964 -0.000000414 35 1 0.000001552 0.000001592 0.000000092 36 1 0.000000386 -0.000000574 0.000000393 37 1 -0.000001593 0.000000192 -0.000000792 38 1 -0.000001606 0.000000089 -0.000000739 39 1 -0.000001569 -0.000000059 -0.000000656 40 1 0.000000217 -0.000000614 0.000000348 41 1 0.000000166 -0.000000484 0.000000271 42 1 0.000000607 -0.000000899 0.000000616 43 1 -0.000000136 -0.000001061 0.000000348 ------------------------------------------------------------------- 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 0.000000242 RMS 0.000000044 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 27 87 DE= -9.09D-13 DEPred=-2.39D-12 R= 3.80D-01 Trust test= 3.80D-01 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00070 0.00207 0.00226 0.00333 0.00959 Eigenvalues --- 0.01207 0.01529 0.01554 0.01604 0.01821 Eigenvalues --- 0.01869 0.01959 0.01981 0.02037 0.02116 Eigenvalues --- 0.02133 0.02170 0.02187 0.02191 0.02217 Eigenvalues --- 0.02230 0.02236 0.02251 0.02295 0.02435 Eigenvalues --- 0.02446 0.02537 0.02593 0.02637 0.02864 Eigenvalues --- 0.03089 0.03800 0.04185 0.05322 0.05619 Eigenvalues --- 0.05768 0.05903 0.06570 0.06747 0.07534 Eigenvalues --- 0.07782 0.08539 0.09216 0.10159 0.12565 Eigenvalues --- 0.13061 0.14234 0.15771 0.15891 0.15945 Eigenvalues --- 0.15999 0.16007 0.16020 0.16030 0.16111 Eigenvalues --- 0.16662 0.17815 0.19636 0.20557 0.21254 Eigenvalues --- 0.22002 0.22387 0.22884 0.22912 0.24008 Eigenvalues --- 0.24230 0.24301 0.24407 0.24662 0.24998 Eigenvalues --- 0.25276 0.25903 0.26133 0.26942 0.27844 Eigenvalues --- 0.29301 0.30000 0.30909 0.31848 0.32444 Eigenvalues --- 0.33244 0.34237 0.34418 0.35007 0.35100 Eigenvalues --- 0.35313 0.35358 0.35420 0.35453 0.35475 Eigenvalues --- 0.35515 0.35630 0.35759 0.35834 0.35956 Eigenvalues --- 0.35992 0.36251 0.36907 0.40773 0.42391 Eigenvalues --- 0.42769 0.43954 0.44181 0.46052 0.46408 Eigenvalues --- 0.46962 0.48025 0.48323 0.49083 0.49923 Eigenvalues --- 0.51047 0.51412 0.52177 0.53138 0.53552 Eigenvalues --- 0.54472 0.56408 0.57152 0.59274 0.60843 Eigenvalues --- 0.65030 0.67850 1.37310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-5.57133576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18282 0.81718 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 0.00000 -0.00000 2.28035 A8 1.95493 0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 -0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 0.00000 -0.00000 2.11432 A43 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 -0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 -0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 -0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 -0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 -0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 -0.00000 0.00000 1.18529 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 -0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03862 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 0.00000 0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 -0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 -0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 -0.00000 0.00000 0.00000 0.00000 -2.56587 D61 2.31372 -0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 -0.00000 0.00000 0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 -0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 -0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 0.00000 -0.24084 D75 -0.09333 0.00000 0.00001 0.00001 0.00002 -0.09331 D76 3.02134 0.00000 0.00001 0.00001 0.00002 3.02135 D77 1.24514 -0.00000 0.00001 0.00001 0.00002 1.24516 D78 -1.92338 0.00000 0.00001 0.00001 0.00001 -1.92336 D79 -2.68966 -0.00000 0.00001 0.00001 0.00001 -2.68964 D80 0.42501 0.00000 0.00001 0.00001 0.00001 0.42502 D81 0.00550 0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14029 0.00000 -0.00000 0.00000 -0.00000 3.14029 D84 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D85 -3.13927 -0.00000 -0.00001 0.00000 -0.00001 -3.13928 D86 0.00231 -0.00000 -0.00001 0.00000 -0.00001 0.00230 D87 0.00178 -0.00000 -0.00001 0.00000 -0.00001 0.00177 D88 -3.13982 -0.00000 -0.00001 0.00000 -0.00001 -3.13983 D89 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D93 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 -0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 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 0.000014 0.000004 NO Predicted change in Energy=-8.372489D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728874 5.277917 7.316794 2 9 0 -1.125666 7.880349 3.771411 3 9 0 3.832383 9.717966 3.954481 4 8 0 3.138740 5.678173 4.877462 5 1 0 3.377153 5.429820 3.958298 6 7 0 5.322721 7.403089 0.970469 7 7 0 4.498304 5.999971 2.520842 8 7 0 4.998400 7.112418 3.111051 9 7 0 2.015997 7.547899 8.471431 10 7 0 -0.444605 9.372480 15.439475 11 6 0 4.713115 6.224592 1.238911 12 6 0 5.480121 7.934845 2.169648 13 6 0 4.933352 7.261380 4.555577 14 6 0 3.529283 6.988476 5.058570 15 6 0 2.380160 8.045002 4.919179 16 6 0 1.043553 7.521108 4.564374 17 6 0 0.089443 8.349188 4.105298 18 6 0 0.282160 9.779918 4.196218 19 6 0 1.557746 10.217363 4.183396 20 6 0 2.589059 9.396523 4.382487 21 6 0 3.037561 7.616452 6.290603 22 6 0 2.288309 6.928967 7.362209 23 6 0 1.086641 5.483337 8.893711 24 6 0 1.331620 6.744122 9.356563 25 6 0 0.942205 7.293462 10.668426 26 6 0 0.248471 6.521588 11.607203 27 6 0 -0.110346 7.050895 12.833837 28 6 0 0.222744 8.373323 13.143665 29 6 0 0.915574 9.154617 12.215011 30 6 0 1.269276 8.614602 10.990461 31 6 0 -0.146596 8.926245 14.413870 32 1 0 4.420026 5.514110 0.479324 33 1 0 5.925481 8.891621 2.398532 34 1 0 0.837035 6.467206 4.690639 35 1 0 -0.579566 10.399901 4.437337 36 1 0 3.644175 8.421683 6.691008 37 1 0 0.576011 4.668827 9.384848 38 1 0 -0.017318 5.494944 11.384289 39 1 0 -0.647558 6.444878 13.553974 40 1 0 1.173558 10.179496 12.455437 41 1 0 1.805861 9.213416 10.265651 42 1 0 5.276797 8.258747 4.810322 43 1 0 5.594749 6.525083 5.018709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243166 0.000000 3 F 5.953481 5.290803 0.000000 4 O 2.845746 4.925250 4.201544 0.000000 5 H 3.744248 5.129853 4.312245 0.981520 0.000000 6 N 7.596574 7.046612 4.060061 4.796843 4.075064 7 N 5.585003 6.060428 4.040082 2.739640 1.910061 8 N 5.634134 6.207251 2.976550 2.938639 2.485439 9 N 2.562897 5.663105 5.330224 4.203932 5.167918 10 N 9.352401 11.782785 12.260387 11.749230 12.726659 11 C 6.836852 6.576202 4.511505 4.002035 3.132335 12 C 6.901031 6.797428 3.013335 4.231653 3.727854 13 C 4.671950 6.140825 2.758308 2.414702 2.476512 14 C 3.356644 4.911289 2.959899 1.379209 1.913936 15 C 3.718803 3.692600 2.416279 2.485773 2.959132 16 C 3.616267 2.337382 3.602184 2.807890 3.191630 17 C 4.736470 1.344537 3.988220 4.126593 4.399245 18 C 5.665597 2.402249 3.558983 5.044647 5.344057 19 C 5.851973 3.582187 2.340037 4.856492 5.126546 20 C 5.129619 4.058494 1.353651 3.791211 4.066419 21 C 2.869577 4.873236 3.241230 2.400861 3.215016 22 C 1.743846 5.045214 4.666400 2.908898 3.875517 23 C 1.715030 6.072720 7.061670 4.514347 5.441288 24 C 2.543270 6.206705 6.654326 4.946138 5.920545 25 C 3.989323 7.224219 7.701195 6.400718 7.377530 26 C 4.705945 8.070571 9.034678 7.372545 8.335848 27 C 6.079799 9.156770 10.074788 8.703151 9.672938 28 C 6.767746 9.481581 9.963867 9.170440 10.148176 29 C 6.299428 8.779795 8.778467 8.418299 9.386522 30 C 4.984027 7.641307 7.569145 7.034648 8.002331 31 C 8.197326 10.738455 11.218641 10.596531 11.574142 32 H 7.351808 6.869615 5.485841 4.583910 3.632898 33 H 7.406731 7.254387 2.735851 4.923136 4.572845 34 H 3.017694 2.587305 4.481237 2.440353 2.839840 35 H 6.313073 2.662673 4.490376 6.026129 6.370778 36 H 3.734066 5.618583 3.033867 3.327351 4.060819 37 H 2.444776 6.687320 8.098558 5.282318 6.154100 38 H 4.431794 8.054471 9.373162 7.234160 8.165293 39 H 6.775813 9.898874 11.087527 9.497671 10.454934 40 H 7.123167 9.272800 8.919002 9.030479 9.980813 41 H 4.918317 7.248867 6.647723 6.580813 7.521121 42 H 5.268350 6.497234 2.224436 3.351889 3.512467 43 H 4.667077 6.968247 3.799081 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630795 6.149637 0.000000 10 N 15.700086 14.237179 13.664707 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339657 7.201551 14.603338 13 C 3.608974 2.433222 1.453643 4.891519 12.322272 14 C 4.483402 2.890711 2.442641 3.774998 11.368309 15 C 4.966188 3.797461 3.315753 3.605305 10.973520 16 C 5.589397 4.292457 4.233201 4.026346 11.131488 17 C 6.173286 5.240933 5.159068 4.839090 11.392801 18 C 6.439102 5.905147 5.525944 5.124993 11.274087 19 C 5.693687 5.403459 4.756963 5.071812 11.463968 20 C 4.805055 4.318276 3.555082 4.523856 11.465631 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247056 7.169025 2.303136 7.766413 24 C 9.310730 7.570253 7.251712 1.377638 6.860399 25 C 10.641960 8.983434 8.579009 2.458567 5.385952 26 C 11.818002 10.044657 9.751692 3.743064 4.826412 27 C 13.053037 11.344690 10.983426 4.878416 3.505828 28 C 13.233964 11.694340 11.182580 5.072164 2.591219 29 C 12.203709 10.805770 10.184406 4.219818 3.506383 30 C 10.876508 9.433842 8.845791 2.835659 4.827576 31 C 14.593096 13.098942 12.550484 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590077 16.197462 33 H 2.149049 3.226985 2.129020 7.346411 14.521550 34 H 5.902281 4.281498 4.497595 4.105147 11.208064 35 H 7.472419 6.986924 6.609105 5.580751 11.050831 36 H 6.048108 4.897398 4.045267 2.566003 9.703496 37 H 10.040379 8.016914 8.055382 3.346183 7.734631 38 H 11.857684 9.960250 9.809185 4.102894 5.626935 39 H 13.960910 12.182276 11.890210 5.843237 3.488146 40 H 12.523118 11.279120 10.552437 4.848434 3.489157 41 H 10.101782 8.806676 8.111399 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953972 12.122448 43 H 4.151282 2.777998 2.083207 5.076899 12.376342 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722387 4.145094 2.695377 1.567214 0.000000 16 C 5.119115 5.058559 3.898470 2.589745 1.478807 17 C 5.840241 5.742632 4.984930 3.820047 2.449963 18 C 6.404636 5.876230 5.301486 4.368021 2.816773 19 C 5.879503 4.964886 4.502340 3.883117 2.436574 20 C 4.945182 3.923187 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594303 1.467668 1.580075 22 C 6.623488 6.177550 3.870907 2.617309 2.687446 23 C 8.502749 8.397951 6.064489 4.789598 4.902268 24 C 8.809125 8.383294 6.024076 4.833443 4.741530 25 C 10.211659 9.655737 7.300493 6.185181 5.973807 26 C 11.292596 10.882780 8.498284 7.339367 7.182935 27 C 12.585343 12.073095 9.696019 8.585195 8.356596 28 C 12.903628 12.176260 9.858067 8.844193 8.509078 29 C 11.978361 11.101002 8.854027 7.920750 7.523658 30 C 10.614372 9.797960 7.527575 6.552805 6.198305 31 C 14.300183 13.511616 11.214435 10.236633 9.864595 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054569 4.431673 34 H 5.195891 5.483394 4.174777 2.766820 2.218762 35 H 7.461608 6.923779 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267811 9.315378 7.002114 5.728810 5.881812 38 H 11.217757 11.003842 8.617466 7.404305 7.351758 39 H 13.433023 13.014274 10.619998 9.482267 9.289089 40 H 12.408875 11.374638 9.222756 8.393193 7.925096 41 H 9.943200 8.982215 6.796807 5.918972 5.502706 42 H 4.148554 2.668222 1.085169 2.174632 2.906551 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639134 3.742174 4.081577 3.659906 2.647775 22 C 3.118963 4.178457 4.709146 4.631643 3.880467 23 C 4.785136 5.668898 6.416716 6.694775 6.158037 24 C 4.863308 5.629833 6.078370 6.235077 5.775622 25 C 6.109136 6.701970 6.964739 7.140287 6.829935 26 C 7.157698 7.722952 8.095712 8.395586 8.120352 27 C 8.362811 8.826827 9.066978 9.361580 9.176823 28 C 8.660498 9.039382 9.057530 9.244951 9.132613 29 C 7.824128 8.191377 8.068039 8.127032 8.012958 30 C 6.522368 6.990560 6.963771 6.999157 6.783697 31 C 10.020151 10.327408 10.262212 10.451524 10.408343 32 H 5.667119 6.319755 7.009590 6.635766 5.801746 33 H 5.513837 6.104640 5.988975 4.901065 3.914424 34 H 1.081343 2.107931 3.395056 3.852323 3.427162 35 H 3.307281 2.182487 1.088618 2.160071 3.324147 36 H 3.478052 4.396279 4.401355 3.723677 2.718980 37 H 5.620593 6.454103 7.289135 7.668452 7.171268 38 H 7.193193 7.819323 8.373712 8.754138 8.428567 39 H 9.210377 9.666801 9.977699 10.339378 10.163861 40 H 8.327833 8.616853 8.316787 8.281044 8.233420 41 H 5.995797 6.453134 6.283360 6.169546 5.937890 42 H 4.304063 5.235827 5.257136 4.249771 2.949833 43 H 4.681011 5.871122 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332615 7.343033 9.050653 9.479270 10.912338 33 H 5.011422 6.459033 8.787384 8.609849 9.786638 34 H 2.953467 3.075176 4.323901 4.700228 6.035535 35 H 4.926032 5.369075 6.841646 6.419979 7.126866 36 H 1.084759 2.125343 4.475127 3.907340 4.938966 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725781 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475676 6.206997 7.351044 43 H 3.057451 4.072794 6.035223 6.085986 7.359067 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926717 13.248396 13.644699 12.777356 11.402819 33 H 11.074526 12.194879 12.175702 11.024137 9.776412 34 H 6.941774 8.218875 8.687018 7.990276 6.669775 35 H 8.193531 9.051919 8.975014 8.017381 7.039102 36 H 6.269781 7.328700 7.303788 6.204601 4.915554 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631302 9.739457 9.746855 8.640154 7.374346 43 H 8.484749 9.690244 9.914098 8.977521 7.664048 31 32 33 34 35 31 C 0.000000 32 H 15.055506 0.000000 33 H 13.462528 4.166214 0.000000 34 H 10.077480 5.610828 6.084721 0.000000 35 H 10.094074 8.033227 6.981924 4.187722 0.000000 36 H 8.617838 6.902242 4.883702 3.962511 5.179997 37 H 6.628637 9.736494 9.759991 5.033676 7.658880 38 H 4.579181 11.773217 11.295933 6.817636 8.522610 39 H 2.673493 14.053228 13.177074 8.986836 9.937802 40 H 2.673744 13.256420 11.197353 8.613154 8.210478 41 H 4.593721 10.783827 8.886303 6.289758 6.408374 42 H 11.049293 5.198523 2.576441 4.789095 6.246650 43 H 11.269324 4.796671 3.546154 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633191 2.243273 0.000000 39 H 8.332289 4.693942 2.450941 0.000000 40 H 6.513256 6.336644 4.950816 4.297747 0.000000 41 H 4.096866 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477379 8.881627 10.716322 8.886710 43 H 3.193495 6.906271 8.548514 10.574667 9.391836 41 42 43 41 H 0.000000 42 H 6.536008 0.000000 43 H 7.008081 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200919 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3201050075 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000018 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1972 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 2478 2404. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001076 0.000000153 -0.000000528 2 9 0.000000616 0.000001937 -0.000000500 3 9 0.000001405 -0.000000123 0.000000657 4 8 -0.000000469 -0.000000024 -0.000000155 5 1 -0.000000415 0.000000054 -0.000000236 6 7 0.000000877 -0.000000238 0.000000534 7 7 0.000000027 -0.000000196 0.000000082 8 7 0.000000403 -0.000000471 0.000000385 9 7 -0.000000136 -0.000000254 0.000000029 10 7 -0.000000599 -0.000000458 0.000000062 11 6 0.000000382 0.000000032 0.000000102 12 6 0.000000858 -0.000000428 0.000000511 13 6 0.000000241 -0.000000710 0.000000375 14 6 0.000000099 -0.000000192 0.000000118 15 6 0.000000401 0.000000198 0.000000207 16 6 0.000000368 0.000000868 -0.000000166 17 6 0.000000793 0.000001375 -0.000000196 18 6 0.000001309 0.000001322 0.000000072 19 6 0.000001416 0.000000733 0.000000382 20 6 0.000001202 0.000000286 0.000000457 21 6 0.000000072 -0.000000216 0.000000080 22 6 -0.000000365 -0.000000141 -0.000000129 23 6 -0.000001241 0.000000072 -0.000000558 24 6 -0.000000736 -0.000000119 -0.000000300 25 6 -0.000000730 -0.000000204 -0.000000257 26 6 -0.000001205 -0.000000088 -0.000000467 27 6 -0.000001134 -0.000000173 -0.000000465 28 6 -0.000000639 -0.000000321 -0.000000136 29 6 -0.000000200 -0.000000495 0.000000098 30 6 -0.000000236 -0.000000328 0.000000059 31 6 -0.000000629 -0.000000513 -0.000000303 32 1 0.000000179 0.000000241 -0.000000011 33 1 0.000001247 -0.000000720 0.000000837 34 1 -0.000000104 0.000000989 -0.000000418 35 1 0.000001558 0.000001573 0.000000059 36 1 0.000000376 -0.000000578 0.000000385 37 1 -0.000001611 0.000000207 -0.000000794 38 1 -0.000001571 0.000000078 -0.000000736 39 1 -0.000001507 -0.000000075 -0.000000654 40 1 0.000000200 -0.000000622 0.000000322 41 1 0.000000122 -0.000000474 0.000000239 42 1 0.000000608 -0.000000898 0.000000613 43 1 -0.000000155 -0.000001059 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001937 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 0.000000251 RMS 0.000000053 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 27 88 DE= -1.50D-11 DEPred=-8.37D-12 R= 1.79D+00 Trust test= 1.79D+00 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00064 0.00219 0.00329 0.00382 0.00956 Eigenvalues --- 0.01265 0.01523 0.01549 0.01600 0.01824 Eigenvalues --- 0.01871 0.01959 0.01984 0.02040 0.02116 Eigenvalues --- 0.02138 0.02159 0.02172 0.02187 0.02216 Eigenvalues --- 0.02232 0.02237 0.02254 0.02295 0.02431 Eigenvalues --- 0.02444 0.02536 0.02597 0.02639 0.02848 Eigenvalues --- 0.03225 0.03804 0.04116 0.05312 0.05629 Eigenvalues --- 0.05778 0.05897 0.06560 0.06754 0.07539 Eigenvalues --- 0.07766 0.08525 0.09201 0.10297 0.12708 Eigenvalues --- 0.13058 0.14193 0.15796 0.15891 0.15944 Eigenvalues --- 0.15998 0.16007 0.16019 0.16021 0.16129 Eigenvalues --- 0.16708 0.17805 0.19719 0.20563 0.21269 Eigenvalues --- 0.22002 0.22396 0.22873 0.22910 0.24000 Eigenvalues --- 0.24225 0.24348 0.24393 0.24715 0.24997 Eigenvalues --- 0.25282 0.25878 0.26141 0.27059 0.28040 Eigenvalues --- 0.29314 0.29968 0.30885 0.31879 0.32367 Eigenvalues --- 0.33245 0.34257 0.34431 0.35022 0.35093 Eigenvalues --- 0.35305 0.35357 0.35415 0.35466 0.35475 Eigenvalues --- 0.35522 0.35638 0.35763 0.35834 0.35977 Eigenvalues --- 0.35992 0.36255 0.36928 0.40778 0.42432 Eigenvalues --- 0.42771 0.43886 0.44076 0.46049 0.46461 Eigenvalues --- 0.46974 0.48123 0.48397 0.49315 0.49898 Eigenvalues --- 0.51102 0.51535 0.52128 0.53031 0.53624 Eigenvalues --- 0.54551 0.56404 0.57257 0.59320 0.60863 Eigenvalues --- 0.65040 0.67912 1.35650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-7.40822526D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81440 0.18560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 -0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08084 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00000 -3.02773 D22 1.18529 -0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00000 -0.00001 2.25164 D24 0.09529 -0.00000 -0.00000 -0.00000 -0.00001 0.09529 D25 -1.97488 0.00000 -0.00000 -0.00000 -0.00001 -1.97488 D26 -0.00793 0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85795 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00000 -0.00001 -0.00001 -0.03863 D40 -2.56382 -0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 -0.00001 -0.00001 2.45077 D42 -0.07442 0.00000 -0.00000 -0.00000 -0.00000 -0.07443 D43 0.10018 0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 0.00000 0.00001 -2.36107 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 -0.00000 0.00000 0.00000 -2.84762 D68 0.47167 0.00000 -0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09331 -0.00000 -0.00000 -0.00004 -0.00004 -0.09335 D76 3.02135 -0.00000 -0.00000 -0.00003 -0.00004 3.02131 D77 1.24516 -0.00000 -0.00000 -0.00003 -0.00004 1.24512 D78 -1.92336 -0.00000 -0.00000 -0.00003 -0.00003 -1.92340 D79 -2.68964 -0.00000 -0.00000 -0.00003 -0.00003 -2.68968 D80 0.42502 -0.00000 -0.00000 -0.00003 -0.00003 0.42499 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13928 D86 0.00230 0.00000 0.00000 -0.00001 -0.00000 0.00230 D87 0.00177 0.00000 0.00000 -0.00001 -0.00000 0.00176 D88 -3.13983 -0.00000 0.00000 -0.00001 -0.00001 -3.13984 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 -0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000152 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.257376D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728813 5.277941 7.316774 2 9 0 -1.125662 7.880315 3.771338 3 9 0 3.832368 9.717974 3.954482 4 8 0 3.138741 5.678178 4.877471 5 1 0 3.377165 5.429821 3.958311 6 7 0 5.322749 7.403088 0.970491 7 7 0 4.498332 5.999970 2.520864 8 7 0 4.998410 7.112426 3.111072 9 7 0 2.015981 7.547906 8.471432 10 7 0 -0.444525 9.372455 15.439518 11 6 0 4.713153 6.224586 1.238934 12 6 0 5.480132 7.934852 2.169669 13 6 0 4.933345 7.261396 4.555596 14 6 0 3.529272 6.988485 5.058575 15 6 0 2.380143 8.045001 4.919163 16 6 0 1.043546 7.521095 4.564340 17 6 0 0.089437 8.349165 4.105244 18 6 0 0.282140 9.779898 4.196161 19 6 0 1.557723 10.217353 4.183358 20 6 0 2.589039 9.396522 4.382469 21 6 0 3.037531 7.616465 6.290598 22 6 0 2.288277 6.928981 7.362201 23 6 0 1.086590 5.483357 8.893697 24 6 0 1.331595 6.744133 9.356559 25 6 0 0.942200 7.293465 10.668431 26 6 0 0.248455 6.521596 11.607204 27 6 0 -0.110341 7.050896 12.833848 28 6 0 0.222782 8.373312 13.143689 29 6 0 0.915623 9.154602 12.215040 30 6 0 1.269303 8.614594 10.990481 31 6 0 -0.146535 8.926226 14.413904 32 1 0 4.420079 5.514096 0.479348 33 1 0 5.925480 8.891634 2.398552 34 1 0 0.837034 6.467192 4.690605 35 1 0 -0.579594 10.399875 4.437262 36 1 0 3.644134 8.421703 6.691005 37 1 0 0.575950 4.668851 9.384828 38 1 0 -0.017358 5.494960 11.384279 39 1 0 -0.647560 6.444882 13.553981 40 1 0 1.173632 10.179473 12.455476 41 1 0 1.805897 9.213405 10.265673 42 1 0 5.276781 8.258767 4.810339 43 1 0 5.594742 6.525106 5.018739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243138 0.000000 3 F 5.953474 5.290803 0.000000 4 O 2.845750 4.925248 4.201545 0.000000 5 H 3.744250 5.129847 4.312248 0.981520 0.000000 6 N 7.596575 7.046595 4.060067 4.796842 4.075064 7 N 5.585009 6.060420 4.040090 2.739641 1.910063 8 N 5.634141 6.207243 2.976555 2.938640 2.485440 9 N 2.562897 5.663153 5.330224 4.203930 5.167917 10 N 9.352401 11.782905 12.260393 11.749226 12.726657 11 C 6.836854 6.576189 4.511513 4.002035 3.132336 12 C 6.901034 6.797414 3.013338 4.231652 3.727854 13 C 4.671962 6.140822 2.758309 2.414702 2.476512 14 C 3.356648 4.911288 2.959898 1.379210 1.913936 15 C 3.718790 3.692600 2.416279 2.485772 2.959131 16 C 3.616245 2.337382 3.602184 2.807889 3.191626 17 C 4.736444 1.344537 3.988221 4.126593 4.399240 18 C 5.665572 2.402249 3.558983 5.044647 5.344054 19 C 5.851954 3.582187 2.340037 4.856492 5.126546 20 C 5.129605 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873240 3.241226 2.400860 3.215016 22 C 1.743845 5.045227 4.666396 2.908897 3.875516 23 C 1.715031 6.072728 7.061665 4.514349 5.441289 24 C 2.543270 6.206748 6.654324 4.946137 5.920545 25 C 3.989323 7.224288 7.701196 6.400716 7.377529 26 C 4.705945 8.070633 9.034678 7.372545 8.335848 27 C 6.079799 9.156850 10.074790 8.703150 9.672938 28 C 6.767746 9.481683 9.963872 9.170438 10.148174 29 C 6.299427 8.779906 8.778473 8.418295 9.386520 30 C 4.984027 7.641403 7.569149 7.034645 8.002329 31 C 8.197326 10.738567 11.218646 10.596528 11.574141 32 H 7.351808 6.869602 5.485851 4.583910 3.632899 33 H 7.406734 7.254372 2.735850 4.923135 4.572845 34 H 3.017674 2.587304 4.481237 2.440352 2.839834 35 H 6.313045 2.662673 4.490376 6.026128 6.370775 36 H 3.734071 5.618586 3.033860 3.327350 4.060819 37 H 2.444776 6.687321 8.098553 5.282321 6.154102 38 H 4.431795 8.054510 9.373159 7.234161 8.165294 39 H 6.775813 9.898947 11.087527 9.497670 10.454934 40 H 7.123166 9.272925 8.919011 9.030475 9.980810 41 H 4.918316 7.248970 6.647730 6.580808 7.521118 42 H 5.268361 6.497233 2.224434 3.351889 3.512468 43 H 4.667097 6.968244 3.799081 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198768 6.630794 6.149633 0.000000 10 N 15.700083 14.237174 13.664694 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201547 14.603327 13 C 3.608974 2.433222 1.453643 4.891510 12.322249 14 C 4.483401 2.890712 2.442641 3.774996 11.368305 15 C 4.966185 3.797462 3.315752 3.605319 10.973548 16 C 5.589388 4.292454 4.233196 4.026378 11.131549 17 C 6.173273 5.240929 5.159063 4.839131 11.392893 18 C 6.439093 5.905146 5.525941 5.125030 11.274180 19 C 5.693683 5.403461 4.756963 5.071836 11.464030 20 C 4.805055 4.318280 3.555083 4.523869 11.465663 21 C 5.794074 4.354066 3.769415 2.409211 9.945399 22 C 7.091316 5.402403 5.044857 1.299078 8.870277 23 C 9.187361 7.247059 7.169027 2.303136 7.766413 24 C 9.310729 7.570253 7.251709 1.377638 6.860399 25 C 10.641958 8.983432 8.579003 2.458567 5.385952 26 C 11.818001 10.044657 9.751688 3.743064 4.826412 27 C 13.053036 11.344688 10.983419 4.878415 3.505828 28 C 13.233962 11.694336 11.182570 5.072164 2.591219 29 C 12.203706 10.805765 10.184393 4.219818 3.506383 30 C 10.876505 9.433838 8.845781 2.835659 4.827576 31 C 14.593093 13.098938 12.550472 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197469 33 H 2.149049 3.226985 2.129020 7.346404 14.521534 34 H 5.902270 4.281492 4.497589 4.105181 11.208126 35 H 7.472409 6.986922 6.609103 5.580794 11.050949 36 H 6.048108 4.897400 4.045268 2.565994 9.703481 37 H 10.040380 8.016918 8.055386 3.346183 7.734632 38 H 11.857685 9.960252 9.809184 4.102894 5.626935 39 H 13.960909 12.182275 11.890204 5.843237 3.488145 40 H 12.523114 11.279113 10.552421 4.848433 3.489157 41 H 10.101778 8.806671 8.111386 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953962 12.122421 43 H 4.151282 2.777996 2.083207 5.076882 12.376299 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612096 1.516208 0.000000 15 C 4.722386 4.145091 2.695377 1.567214 0.000000 16 C 5.119109 5.058551 3.898469 2.589745 1.478807 17 C 5.840233 5.742621 4.984928 3.820047 2.449963 18 C 6.404631 5.876221 5.301486 4.368021 2.816774 19 C 5.879503 4.964881 4.502340 3.883117 2.436574 20 C 4.945185 3.923185 3.175612 2.672040 1.469111 21 C 5.501304 4.801013 2.594304 1.467668 1.580075 22 C 6.623489 6.177549 3.870907 2.617309 2.687448 23 C 8.502751 8.397951 6.064492 4.789600 4.902266 24 C 8.809126 8.383291 6.024069 4.833443 4.741540 25 C 10.211660 9.655732 7.300480 6.185179 5.973823 26 C 11.292598 10.882775 8.498274 7.339366 7.182948 27 C 12.585345 12.073089 9.696005 8.585194 8.356613 28 C 12.903629 12.176251 9.858047 8.844190 8.509102 29 C 11.978361 11.100991 8.854004 7.920746 7.523686 30 C 10.614372 9.797951 7.527555 6.552801 6.198330 31 C 14.300184 13.511606 11.214413 10.236629 9.864622 32 H 1.080583 3.137030 4.464560 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054566 4.431668 34 H 5.195882 5.483384 4.174776 2.766821 2.218763 35 H 7.461603 6.923770 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751063 2.175347 2.208846 37 H 9.267813 9.315379 7.002119 5.728812 5.881808 38 H 11.217759 11.003841 8.617463 7.404306 7.351765 39 H 13.433025 13.014268 10.619987 9.482266 9.289104 40 H 12.408874 11.374625 9.222728 8.393187 7.925128 41 H 9.943199 8.982204 6.796783 5.918967 5.502736 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892870 3.180837 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639137 3.742177 4.081579 3.659906 2.647774 22 C 3.118972 4.178468 4.709153 4.631646 3.880467 23 C 4.785139 5.668902 6.416716 6.694772 6.158034 24 C 4.863333 5.629867 6.078399 6.235094 5.775630 25 C 6.109175 6.702024 6.964791 7.140319 6.829952 26 C 7.157731 7.722998 8.095754 8.395611 8.120365 27 C 8.362853 8.826887 9.067035 9.361616 9.176841 28 C 8.660552 9.039461 9.057608 9.245003 9.132639 29 C 7.824188 8.191465 8.068129 8.127093 8.012990 30 C 6.522422 6.990638 6.963850 6.999210 6.783725 31 C 10.020210 10.327495 10.262300 10.451582 10.408373 32 H 5.667114 6.319747 7.009586 6.635766 5.801749 33 H 5.513828 6.104627 5.988964 4.901057 3.914419 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478054 4.396282 4.401357 3.723676 2.718976 37 H 5.620592 6.454101 7.289129 7.668445 7.171262 38 H 7.193213 7.819350 8.373735 8.754150 8.428572 39 H 9.210414 9.666855 9.977749 10.339409 10.163876 40 H 8.327901 8.616953 8.316893 8.281117 8.233458 41 H 5.995857 6.453219 6.283449 6.169608 5.937923 42 H 4.304063 5.235826 5.257137 4.249772 2.949834 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343034 9.050655 9.479272 10.912342 33 H 5.011420 6.459031 8.787384 8.609844 9.786630 34 H 2.953472 3.075188 4.323909 4.700257 6.035577 35 H 4.926035 5.369084 6.841646 6.420014 7.126928 36 H 1.084759 2.125341 4.475127 3.907334 4.938956 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228562 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148674 6.475678 6.206990 7.351030 43 H 3.057452 4.072793 6.035227 6.085974 7.359045 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926721 13.248401 13.644704 12.777361 11.402824 33 H 11.074519 12.194870 12.175689 11.024122 9.776399 34 H 6.941810 8.218919 8.687072 7.990336 6.669829 35 H 8.193582 9.051989 8.975112 8.017493 7.039199 36 H 6.269773 7.328691 7.303775 6.204585 4.915539 37 H 2.911850 4.247454 5.289310 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082522 42 H 8.631292 9.739442 9.746833 8.640128 7.374323 43 H 8.484731 9.690219 9.914062 8.977480 7.664012 31 32 33 34 35 31 C 0.000000 32 H 15.055512 0.000000 33 H 13.462513 4.166214 0.000000 34 H 10.077539 5.610819 6.084711 0.000000 35 H 10.094185 8.033222 6.981914 4.187721 0.000000 36 H 8.617824 6.902242 4.883700 3.962515 5.180000 37 H 6.628637 9.736496 9.759991 5.033679 7.658872 38 H 4.579181 11.773221 11.295929 6.817660 8.522637 39 H 2.673493 14.053233 13.177066 8.986877 9.937865 40 H 2.673744 13.256425 11.197335 8.613219 8.210611 41 H 4.593721 10.783831 8.886288 6.289815 6.408483 42 H 11.049268 5.198523 2.576441 4.789095 6.246652 43 H 11.269284 4.796670 3.546157 4.769361 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633187 2.243273 0.000000 39 H 8.332281 4.693943 2.450941 0.000000 40 H 6.513238 6.336644 4.950816 4.297746 0.000000 41 H 4.096848 4.789742 4.289799 4.949459 2.475536 42 H 2.495794 7.477383 8.881623 10.716309 8.886679 43 H 3.193497 6.906279 8.548507 10.574645 9.391787 41 42 43 41 H 0.000000 42 H 6.535981 0.000000 43 H 7.008040 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200904 0.0637570 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3191350234 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000025 0.000010 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2832 1702. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3398 2655. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000966 0.000000107 -0.000000477 2 9 0.000000600 0.000001941 -0.000000461 3 9 0.000001252 -0.000000168 0.000000687 4 8 -0.000000477 0.000000030 -0.000000198 5 1 -0.000000402 0.000000033 -0.000000211 6 7 0.000000856 -0.000000217 0.000000466 7 7 0.000000028 -0.000000136 0.000000091 8 7 0.000000371 -0.000000463 0.000000321 9 7 -0.000000314 -0.000000211 -0.000000097 10 7 -0.000000651 -0.000000459 -0.000000024 11 6 0.000000337 0.000000005 0.000000131 12 6 0.000000915 -0.000000498 0.000000638 13 6 0.000000287 -0.000000690 0.000000416 14 6 -0.000000015 -0.000000416 0.000000080 15 6 0.000000566 0.000000527 0.000000122 16 6 0.000000349 0.000000851 -0.000000186 17 6 0.000000764 0.000001398 -0.000000186 18 6 0.000001317 0.000001220 0.000000108 19 6 0.000001614 0.000000736 0.000000413 20 6 0.000001144 0.000000266 0.000000314 21 6 0.000000130 -0.000000248 0.000000151 22 6 -0.000000341 -0.000000112 -0.000000085 23 6 -0.000001173 0.000000040 -0.000000520 24 6 -0.000000736 -0.000000134 -0.000000298 25 6 -0.000000713 -0.000000206 -0.000000240 26 6 -0.000001203 -0.000000097 -0.000000451 27 6 -0.000001139 -0.000000171 -0.000000485 28 6 -0.000000664 -0.000000341 -0.000000182 29 6 -0.000000206 -0.000000489 0.000000075 30 6 -0.000000204 -0.000000322 0.000000079 31 6 -0.000000596 -0.000000490 -0.000000190 32 1 0.000000154 0.000000270 -0.000000030 33 1 0.000001250 -0.000000721 0.000000819 34 1 -0.000000114 0.000000957 -0.000000406 35 1 0.000001528 0.000001618 0.000000097 36 1 0.000000383 -0.000000588 0.000000383 37 1 -0.000001599 0.000000198 -0.000000796 38 1 -0.000001574 0.000000075 -0.000000731 39 1 -0.000001524 -0.000000079 -0.000000661 40 1 0.000000183 -0.000000606 0.000000310 41 1 0.000000127 -0.000000470 0.000000253 42 1 0.000000608 -0.000000901 0.000000610 43 1 -0.000000151 -0.000001041 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001941 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 0.000000100 RMS 0.000000030 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 27 89 DE= -5.00D-12 DEPred=-2.26D-11 R= 2.22D-01 Trust test= 2.22D-01 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00059 0.00231 0.00238 0.00345 0.00934 Eigenvalues --- 0.01212 0.01528 0.01550 0.01599 0.01823 Eigenvalues --- 0.01870 0.01963 0.01983 0.02033 0.02116 Eigenvalues --- 0.02137 0.02160 0.02172 0.02188 0.02216 Eigenvalues --- 0.02231 0.02237 0.02250 0.02292 0.02434 Eigenvalues --- 0.02445 0.02536 0.02595 0.02639 0.02860 Eigenvalues --- 0.03136 0.03803 0.04142 0.05298 0.05616 Eigenvalues --- 0.05768 0.05883 0.06556 0.06747 0.07532 Eigenvalues --- 0.07780 0.08472 0.09185 0.10145 0.12590 Eigenvalues --- 0.13112 0.14220 0.15804 0.15896 0.15945 Eigenvalues --- 0.15995 0.16007 0.16014 0.16020 0.16129 Eigenvalues --- 0.16674 0.17828 0.19673 0.20542 0.21255 Eigenvalues --- 0.22014 0.22450 0.22866 0.22916 0.24015 Eigenvalues --- 0.24219 0.24339 0.24394 0.24698 0.24996 Eigenvalues --- 0.25283 0.25860 0.26171 0.27188 0.28107 Eigenvalues --- 0.29318 0.29963 0.31009 0.31889 0.32434 Eigenvalues --- 0.33241 0.34280 0.34432 0.35038 0.35097 Eigenvalues --- 0.35294 0.35359 0.35420 0.35466 0.35476 Eigenvalues --- 0.35525 0.35636 0.35773 0.35831 0.35987 Eigenvalues --- 0.35994 0.36253 0.36929 0.40765 0.42442 Eigenvalues --- 0.42772 0.43608 0.44323 0.46047 0.46475 Eigenvalues --- 0.46971 0.48115 0.48381 0.49444 0.49961 Eigenvalues --- 0.51102 0.51607 0.52113 0.53105 0.53665 Eigenvalues --- 0.54621 0.56419 0.57240 0.59304 0.60850 Eigenvalues --- 0.65039 0.67845 1.33920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.87363376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.85026819D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 -0.00000 -0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96160 0.00000 0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08084 -0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 -0.00000 0.00933 D2 3.12548 -0.00000 0.00000 -0.00001 -0.00001 3.12547 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13973 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 -0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 0.00000 -0.00000 -0.00000 0.00972 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00001 0.00001 1.18530 D23 2.25164 0.00000 0.00000 0.00001 0.00001 2.25165 D24 0.09529 0.00000 0.00000 0.00001 0.00001 0.09530 D25 -1.97488 0.00000 0.00000 0.00001 0.00001 -1.97487 D26 -0.00793 -0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00001 0.00001 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92430 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00001 0.00001 -0.03862 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00001 0.00001 2.45077 D42 -0.07443 0.00000 0.00000 0.00001 0.00001 -0.07442 D43 0.10018 0.00000 0.00000 -0.00001 -0.00001 0.10018 D44 2.67303 0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36107 0.00000 0.00000 -0.00001 -0.00001 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00001 0.00001 1.19642 D58 -2.07713 0.00000 0.00000 0.00001 0.00001 -2.07712 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56587 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09335 0.00000 0.00000 0.00004 0.00004 -0.09331 D76 3.02131 0.00000 0.00000 0.00004 0.00004 3.02135 D77 1.24512 0.00000 0.00000 0.00004 0.00004 1.24516 D78 -1.92340 0.00000 0.00000 0.00003 0.00003 -1.92336 D79 -2.68968 0.00000 0.00000 0.00004 0.00004 -2.68964 D80 0.42499 0.00000 0.00000 0.00003 0.00003 0.42502 D81 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 0.00000 0.00000 0.00001 0.00001 3.14029 D84 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00078 D85 -3.13928 0.00000 0.00000 0.00005 0.00005 -3.13923 D86 0.00230 0.00000 0.00000 0.00005 0.00005 0.00235 D87 0.00176 0.00000 0.00000 0.00006 0.00006 0.00182 D88 -3.13984 0.00000 0.00000 0.00006 0.00006 -3.13978 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 0.00001 0.00001 0.00053 D91 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 -0.00000 0.00000 0.00001 0.00001 -3.14106 D93 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14098 D100 -0.00040 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000056 0.000004 NO Predicted change in Energy=-1.472776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728862 5.277918 7.316789 2 9 0 -1.125663 7.880379 3.771412 3 9 0 3.832397 9.717962 3.954484 4 8 0 3.138729 5.678171 4.877458 5 1 0 3.377140 5.429819 3.958293 6 7 0 5.322727 7.403081 0.970470 7 7 0 4.498296 5.999967 2.520839 8 7 0 4.998399 7.112409 3.111052 9 7 0 2.015995 7.547896 8.471430 10 7 0 -0.444609 9.372479 15.439474 11 6 0 4.713111 6.224588 1.238910 12 6 0 5.480129 7.934833 2.169651 13 6 0 4.933350 7.261369 4.555578 14 6 0 3.529279 6.988472 5.058569 15 6 0 2.380164 8.045006 4.919179 16 6 0 1.043553 7.521121 4.564374 17 6 0 0.089449 8.349209 4.105300 18 6 0 0.282175 9.779938 4.196224 19 6 0 1.557764 10.217374 4.183403 20 6 0 2.589071 9.396526 4.382491 21 6 0 3.037562 7.616448 6.290604 22 6 0 2.288305 6.928966 7.362207 23 6 0 1.086630 5.483338 8.893707 24 6 0 1.331615 6.744121 9.356561 25 6 0 0.942202 7.293460 10.668425 26 6 0 0.248517 6.521569 11.607224 27 6 0 -0.110300 7.050876 12.833858 28 6 0 0.222741 8.373321 13.143664 29 6 0 0.915524 9.154632 12.214989 30 6 0 1.269226 8.614616 10.990439 31 6 0 -0.146599 8.926243 14.413868 32 1 0 4.420018 5.514110 0.479320 33 1 0 5.925496 8.891606 2.398538 34 1 0 0.837028 6.467220 4.690636 35 1 0 -0.579546 10.399926 4.437345 36 1 0 3.644181 8.421674 6.691010 37 1 0 0.575994 4.668831 9.384840 38 1 0 -0.017230 5.494909 11.384328 39 1 0 -0.647473 6.444845 13.554012 40 1 0 1.173471 10.179525 12.455398 41 1 0 1.805775 9.213444 10.265613 42 1 0 5.276801 8.258733 4.810325 43 1 0 5.594743 6.525067 5.018708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243169 0.000000 3 F 5.953482 5.290803 0.000000 4 O 2.845745 4.925251 4.201544 0.000000 5 H 3.744247 5.129854 4.312244 0.981520 0.000000 6 N 7.596575 7.046618 4.060061 4.796844 4.075065 7 N 5.585002 6.060429 4.040080 2.739639 1.910061 8 N 5.634133 6.207253 2.976549 2.938639 2.485439 9 N 2.562897 5.663103 5.330226 4.203932 5.167918 10 N 9.352401 11.782778 12.260389 11.749230 12.726659 11 C 6.836852 6.576207 4.511503 4.002035 3.132335 12 C 6.901031 6.797432 3.013336 4.231653 3.727854 13 C 4.671949 6.140825 2.758308 2.414702 2.476512 14 C 3.356643 4.911289 2.959899 1.379209 1.913936 15 C 3.718804 3.692600 2.416279 2.485773 2.959132 16 C 3.616269 2.337382 3.602184 2.807890 3.191630 17 C 4.736472 1.344537 3.988220 4.126594 4.399245 18 C 5.665599 2.402249 3.558982 5.044647 5.344058 19 C 5.851975 3.582187 2.340037 4.856492 5.126547 20 C 5.129620 4.058494 1.353651 3.791211 4.066419 21 C 2.869577 4.873236 3.241231 2.400861 3.215017 22 C 1.743846 5.045213 4.666401 2.908898 3.875517 23 C 1.715030 6.072722 7.061672 4.514347 5.441287 24 C 2.543270 6.206705 6.654328 4.946137 5.920545 25 C 3.989324 7.224218 7.701197 6.400718 7.377530 26 C 4.705945 8.070606 9.034687 7.372544 8.335847 27 C 6.079799 9.156799 10.074796 8.703150 9.672938 28 C 6.767746 9.481576 9.963870 9.170441 10.148176 29 C 6.299428 8.779758 8.778464 8.418301 9.386523 30 C 4.984027 7.641267 7.569141 7.034650 8.002332 31 C 8.197327 10.738448 11.218643 10.596532 11.574142 32 H 7.351809 6.869620 5.485840 4.583910 3.632899 33 H 7.406731 7.254392 2.735853 4.923137 4.572846 34 H 3.017696 2.587305 4.481236 2.440354 2.839840 35 H 6.313075 2.662673 4.490376 6.026129 6.370778 36 H 3.734066 5.618582 3.033870 3.327351 4.060819 37 H 2.444776 6.687320 8.098560 5.282318 6.154099 38 H 4.431794 8.054538 9.373174 7.234157 8.165292 39 H 6.775813 9.898923 11.087537 9.497669 10.454932 40 H 7.123167 9.272739 8.918995 9.030482 9.980814 41 H 4.918317 7.248796 6.647713 6.580816 7.521123 42 H 5.268348 6.497233 2.224436 3.351889 3.512467 43 H 4.667075 6.968248 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630794 6.149637 0.000000 10 N 15.700088 14.237179 13.664708 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339656 7.201552 14.603339 13 C 3.608974 2.433222 1.453643 4.891519 12.322273 14 C 4.483403 2.890711 2.442641 3.774998 11.368310 15 C 4.966190 3.797460 3.315752 3.605305 10.973519 16 C 5.589401 4.292457 4.233201 4.026345 11.131485 17 C 6.173291 5.240934 5.159069 4.839088 11.392795 18 C 6.439107 5.905148 5.525945 5.124991 11.274081 19 C 5.693692 5.403458 4.756964 5.071811 11.463965 20 C 4.805058 4.318275 3.555082 4.523857 11.465630 21 C 5.794077 4.354065 3.769415 2.409212 9.945400 22 C 7.091318 5.402401 5.044857 1.299078 8.870277 23 C 9.187361 7.247055 7.169024 2.303136 7.766413 24 C 9.310731 7.570252 7.251712 1.377638 6.860399 25 C 10.641961 8.983433 8.579009 2.458567 5.385952 26 C 11.818003 10.044654 9.751688 3.743064 4.826412 27 C 13.053038 11.344687 10.983422 4.878416 3.505828 28 C 13.233966 11.694339 11.182580 5.072164 2.591219 29 C 12.203711 10.805772 10.184410 4.219818 3.506383 30 C 10.876510 9.433844 8.845796 2.835659 4.827576 31 C 14.593098 13.098942 12.550484 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197463 33 H 2.149049 3.226985 2.129019 7.346412 14.521552 34 H 5.902284 4.281498 4.497595 4.105147 11.208061 35 H 7.472425 6.986924 6.609106 5.580748 11.050823 36 H 6.048109 4.897398 4.045267 2.566003 9.703497 37 H 10.040380 8.016913 8.055381 3.346183 7.734631 38 H 11.857685 9.960246 9.809177 4.102894 5.626935 39 H 13.960911 12.182272 11.890203 5.843237 3.488146 40 H 12.523120 11.279123 10.552444 4.848434 3.489157 41 H 10.101784 8.806681 8.111408 2.457099 5.644321 42 H 3.934302 3.309055 2.068598 4.953972 12.122449 43 H 4.151281 2.777999 2.083207 5.076899 12.376343 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612099 1.516208 0.000000 15 C 4.722388 4.145096 2.695376 1.567214 0.000000 16 C 5.119117 5.058562 3.898470 2.589745 1.478807 17 C 5.840245 5.742637 4.984930 3.820047 2.449963 18 C 6.404640 5.876234 5.301486 4.368021 2.816773 19 C 5.879506 4.964889 4.502339 3.883116 2.436574 20 C 4.945183 3.923189 3.175610 2.672040 1.469110 21 C 5.501304 4.801015 2.594303 1.467668 1.580075 22 C 6.623489 6.177551 3.870907 2.617309 2.687446 23 C 8.502749 8.397951 6.064487 4.789598 4.902269 24 C 8.809125 8.383295 6.024075 4.833443 4.741531 25 C 10.211660 9.655738 7.300492 6.185181 5.973808 26 C 11.292597 10.882778 8.498275 7.339365 7.182947 27 C 12.585344 12.073093 9.696012 8.585194 8.356605 28 C 12.903629 12.176261 9.858067 8.844193 8.509078 29 C 11.978361 11.101006 8.854036 7.920752 7.523648 30 C 10.614373 9.797964 7.527584 6.552806 6.198293 31 C 14.300184 13.511617 11.214436 10.236633 9.864595 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054570 4.431675 34 H 5.195893 5.483396 4.174777 2.766820 2.218762 35 H 7.461612 6.923783 6.344805 5.376466 3.812833 36 H 5.974546 4.904121 2.751061 2.175347 2.208846 37 H 9.267811 9.315378 7.002113 5.728809 5.881813 38 H 11.217758 11.003838 8.617451 7.404302 7.351778 39 H 13.433024 13.014271 10.619987 9.482265 9.289103 40 H 12.408875 11.374643 9.222769 8.393195 7.925078 41 H 9.943200 8.982222 6.796824 5.918976 5.502683 42 H 4.148554 2.668222 1.085169 2.174632 2.906550 43 H 3.892870 3.180834 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639134 3.742173 4.081577 3.659906 2.647776 22 C 3.118962 4.178457 4.709145 4.631642 3.880467 23 C 4.785138 5.668900 6.416718 6.694776 6.158039 24 C 4.863309 5.629833 6.078370 6.235078 5.775624 25 C 6.109136 6.701970 6.964739 7.140287 6.829937 26 C 7.157718 7.722981 8.095741 8.395608 8.120366 27 C 8.362828 8.826851 9.067003 9.361599 9.176835 28 C 8.660496 9.039378 9.057526 9.244950 9.132613 29 C 7.824108 8.191346 8.068006 8.127009 8.012946 30 C 6.522345 6.990526 6.963735 6.999131 6.783684 31 C 10.020148 10.327403 10.262207 10.451521 10.408343 32 H 5.667122 6.319759 7.009594 6.635768 5.801747 33 H 5.513840 6.104644 5.988979 4.901069 3.914427 34 H 1.081343 2.107931 3.395056 3.852323 3.427162 35 H 3.307281 2.182487 1.088618 2.160071 3.324147 36 H 3.478051 4.396279 4.401354 3.723676 2.718980 37 H 5.620594 6.454104 7.289135 7.668452 7.171269 38 H 7.193232 7.819377 8.373766 8.754177 8.428592 39 H 9.210404 9.666841 9.977740 10.339409 10.163880 40 H 8.327800 8.616803 8.316731 8.281003 8.233398 41 H 5.995754 6.453072 6.283291 6.169495 5.937862 42 H 4.304062 5.235826 5.257135 4.249769 2.949832 43 H 4.681012 5.871122 6.284428 5.534262 4.205248 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478225 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343034 9.050653 9.479270 10.912339 33 H 5.011423 6.459034 8.787385 8.609850 9.786639 34 H 2.953467 3.075175 4.323903 4.700228 6.035536 35 H 4.926031 5.369073 6.841647 6.419979 7.126865 36 H 1.084759 2.125343 4.475126 3.907340 4.938966 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457398 3.725781 4.038934 2.673717 2.143445 42 H 2.760063 4.148674 6.475674 6.206996 7.351043 43 H 3.057451 4.072794 6.035221 6.085984 7.359066 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248398 13.644699 12.777355 11.402818 33 H 11.074523 12.194877 12.175703 11.024142 9.776418 34 H 6.941793 8.218890 8.687016 7.990258 6.669755 35 H 8.193565 9.051948 8.975008 8.017339 7.039058 36 H 6.269776 7.328697 7.303788 6.204606 4.915560 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631293 9.739449 9.746855 8.640163 7.374356 43 H 8.484732 9.690230 9.914098 8.977536 7.664064 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462530 4.166214 0.000000 34 H 10.077478 5.610830 6.084723 0.000000 35 H 10.094067 8.033231 6.981929 4.187722 0.000000 36 H 8.617838 6.902242 4.883703 3.962511 5.179995 37 H 6.628637 9.736494 9.759991 5.033677 7.658879 38 H 4.579181 11.773222 11.295927 6.817673 8.522673 39 H 2.673493 14.053231 13.177070 8.986862 9.937852 40 H 2.673744 13.256417 11.197362 8.613125 8.210408 41 H 4.593721 10.783824 8.886312 6.289721 6.408291 42 H 11.049293 5.198523 2.576441 4.789095 6.246649 43 H 11.269325 4.796671 3.546152 4.769363 7.312616 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633183 2.243273 0.000000 39 H 8.332283 4.693942 2.450941 0.000000 40 H 6.513264 6.336644 4.950816 4.297747 0.000000 41 H 4.096879 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477378 8.881611 10.716309 8.886726 43 H 3.193494 6.906270 8.548484 10.574645 9.391861 41 42 43 41 H 0.000000 42 H 6.536028 0.000000 43 H 7.008113 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200919 0.0637573 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3200872142 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000013 0.000018 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1767. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3307 1211. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1767. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2885 851. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001017 0.000000148 -0.000000510 2 9 0.000000645 0.000001977 -0.000000466 3 9 0.000001530 -0.000000109 0.000000588 4 8 -0.000000527 0.000000011 -0.000000073 5 1 -0.000000398 0.000000067 -0.000000286 6 7 0.000000842 -0.000000259 0.000000607 7 7 0.000000022 -0.000000226 0.000000082 8 7 0.000000467 -0.000000493 0.000000427 9 7 -0.000000218 -0.000000227 0.000000056 10 7 -0.000000651 -0.000000419 0.000000118 11 6 0.000000347 0.000000074 0.000000036 12 6 0.000000872 -0.000000372 0.000000466 13 6 0.000000278 -0.000000720 0.000000336 14 6 0.000000235 -0.000000147 0.000000042 15 6 0.000000310 0.000000025 0.000000278 16 6 0.000000454 0.000000807 -0.000000182 17 6 0.000000702 0.000001408 -0.000000210 18 6 0.000001275 0.000001364 0.000000125 19 6 0.000001340 0.000000745 0.000000365 20 6 0.000001193 0.000000316 0.000000504 21 6 -0.000000028 -0.000000196 -0.000000025 22 6 -0.000000351 -0.000000166 -0.000000107 23 6 -0.000001250 0.000000048 -0.000000518 24 6 -0.000000714 -0.000000114 -0.000000330 25 6 -0.000000732 -0.000000242 -0.000000269 26 6 -0.000001215 -0.000000090 -0.000000436 27 6 -0.000001177 -0.000000221 -0.000000529 28 6 -0.000000644 -0.000000274 -0.000000130 29 6 -0.000000177 -0.000000526 0.000000062 30 6 -0.000000201 -0.000000271 0.000000087 31 6 -0.000000601 -0.000000543 -0.000000353 32 1 0.000000167 0.000000233 -0.000000002 33 1 0.000001268 -0.000000727 0.000000829 34 1 -0.000000111 0.000001007 -0.000000400 35 1 0.000001576 0.000001539 0.000000056 36 1 0.000000402 -0.000000575 0.000000390 37 1 -0.000001592 0.000000212 -0.000000788 38 1 -0.000001588 0.000000091 -0.000000742 39 1 -0.000001543 -0.000000065 -0.000000660 40 1 0.000000221 -0.000000613 0.000000335 41 1 0.000000151 -0.000000496 0.000000262 42 1 0.000000617 -0.000000917 0.000000612 43 1 -0.000000183 -0.000001064 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 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 0.000000220 RMS 0.000000048 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 27 90 DE= 2.05D-11 DEPred=-1.47D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00073 0.00197 0.00249 0.00348 0.00950 Eigenvalues --- 0.01222 0.01530 0.01549 0.01601 0.01823 Eigenvalues --- 0.01870 0.01965 0.01981 0.02037 0.02116 Eigenvalues --- 0.02138 0.02167 0.02174 0.02188 0.02216 Eigenvalues --- 0.02231 0.02237 0.02251 0.02293 0.02435 Eigenvalues --- 0.02445 0.02537 0.02594 0.02639 0.02858 Eigenvalues --- 0.03134 0.03806 0.04130 0.05308 0.05615 Eigenvalues --- 0.05764 0.05888 0.06554 0.06747 0.07535 Eigenvalues --- 0.07784 0.08528 0.09196 0.10137 0.12568 Eigenvalues --- 0.13080 0.14218 0.15782 0.15890 0.15943 Eigenvalues --- 0.15997 0.16007 0.16020 0.16021 0.16125 Eigenvalues --- 0.16655 0.17795 0.19638 0.20546 0.21254 Eigenvalues --- 0.22004 0.22398 0.22868 0.22907 0.24011 Eigenvalues --- 0.24228 0.24338 0.24393 0.24688 0.24997 Eigenvalues --- 0.25286 0.25880 0.26149 0.27115 0.28043 Eigenvalues --- 0.29320 0.29978 0.30931 0.31868 0.32431 Eigenvalues --- 0.33244 0.34261 0.34430 0.35021 0.35107 Eigenvalues --- 0.35302 0.35359 0.35418 0.35463 0.35476 Eigenvalues --- 0.35522 0.35636 0.35768 0.35836 0.35984 Eigenvalues --- 0.35993 0.36259 0.36902 0.40785 0.42438 Eigenvalues --- 0.42772 0.43762 0.44155 0.46050 0.46464 Eigenvalues --- 0.46970 0.48076 0.48339 0.49294 0.49938 Eigenvalues --- 0.51087 0.51568 0.52125 0.53091 0.53560 Eigenvalues --- 0.54544 0.56433 0.57183 0.59347 0.60849 Eigenvalues --- 0.65031 0.67847 1.35360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.66618917D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.26500379D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00933 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12547 0.00000 0.00000 0.00001 0.00001 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13973 -0.00000 0.00000 0.00001 0.00001 3.13974 D5 -0.81310 -0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 -0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00972 0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 0.00000 -0.00000 -0.00000 -3.02773 D22 1.18530 -0.00000 0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 0.00000 -0.00001 -0.00001 2.25164 D24 0.09530 -0.00000 0.00000 -0.00001 -0.00001 0.09529 D25 -1.97487 -0.00000 0.00000 -0.00001 -0.00001 -1.97488 D26 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 0.00000 -0.00001 -0.00001 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00000 -0.00000 -1.35165 D32 -2.66014 -0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 -0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03862 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 -0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07712 -0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09331 -0.00000 0.00000 -0.00002 -0.00002 -0.09333 D76 3.02135 -0.00000 0.00000 -0.00002 -0.00002 3.02134 D77 1.24516 -0.00000 0.00000 -0.00002 -0.00002 1.24514 D78 -1.92336 -0.00000 0.00000 -0.00001 -0.00001 -1.92338 D79 -2.68964 -0.00000 0.00000 -0.00002 -0.00002 -2.68966 D80 0.42502 -0.00000 0.00000 -0.00001 -0.00001 0.42501 D81 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00549 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.14029 -0.00000 0.00000 -0.00001 -0.00001 3.14028 D84 -0.00078 -0.00000 0.00000 -0.00001 -0.00001 -0.00079 D85 -3.13923 -0.00000 0.00000 -0.00011 -0.00011 -3.13934 D86 0.00235 -0.00000 0.00000 -0.00011 -0.00011 0.00224 D87 0.00182 -0.00000 0.00000 -0.00012 -0.00012 0.00170 D88 -3.13978 -0.00000 0.00000 -0.00012 -0.00012 -3.13990 D89 -3.14139 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D90 0.00053 -0.00000 0.00000 -0.00001 -0.00001 0.00051 D91 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00021 D92 -3.14106 -0.00000 0.00000 -0.00001 -0.00001 -3.14107 D93 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14152 D94 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00001 0.00001 0.00006 D96 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14098 -0.00000 0.00000 0.00001 0.00001 3.14099 D100 -0.00040 0.00000 0.00000 0.00001 0.00001 -0.00039 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000436 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-3.122765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728861 5.277927 7.316791 2 9 0 -1.125671 7.880298 3.771380 3 9 0 3.832355 9.717975 3.954470 4 8 0 3.138753 5.678177 4.877469 5 1 0 3.377174 5.429822 3.958308 6 7 0 5.322735 7.403094 0.970478 7 7 0 4.498329 5.999975 2.520856 8 7 0 4.998406 7.112433 3.111061 9 7 0 2.015988 7.547906 8.471430 10 7 0 -0.444557 9.372467 15.439500 11 6 0 4.713143 6.224590 1.238925 12 6 0 5.480121 7.934860 2.169655 13 6 0 4.933348 7.261403 4.555585 14 6 0 3.529280 6.988486 5.058572 15 6 0 2.380146 8.044999 4.919170 16 6 0 1.043547 7.521087 4.564359 17 6 0 0.089430 8.349153 4.105273 18 6 0 0.282130 9.779887 4.196186 19 6 0 1.557710 10.217345 4.183370 20 6 0 2.589032 9.396519 4.382472 21 6 0 3.037545 7.616463 6.290599 22 6 0 2.288298 6.928976 7.362206 23 6 0 1.086631 5.483346 8.893710 24 6 0 1.331611 6.744129 9.356562 25 6 0 0.942203 7.293466 10.668428 26 6 0 0.248405 6.521616 11.607177 27 6 0 -0.110400 7.050919 12.833817 28 6 0 0.222767 8.373319 13.143678 29 6 0 0.915659 9.154591 12.215052 30 6 0 1.269348 8.614580 10.990496 31 6 0 -0.146559 8.926236 14.413889 32 1 0 4.420068 5.514099 0.479341 33 1 0 5.925468 8.891643 2.398535 34 1 0 0.837040 6.467183 4.690628 35 1 0 -0.579605 10.399860 4.437296 36 1 0 3.644149 8.421703 6.691003 37 1 0 0.576007 4.668833 9.384848 38 1 0 -0.017448 5.494994 11.384234 39 1 0 -0.647661 6.444919 13.553931 40 1 0 1.173701 10.179450 12.455503 41 1 0 1.805981 9.213377 10.265707 42 1 0 5.276780 8.258776 4.810325 43 1 0 5.594751 6.525117 5.018725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243151 0.000000 3 F 5.953479 5.290803 0.000000 4 O 2.845749 4.925249 4.201544 0.000000 5 H 3.744251 5.129852 4.312246 0.981520 0.000000 6 N 7.596575 7.046610 4.060064 4.796842 4.075063 7 N 5.585007 6.060429 4.040086 2.739640 1.910061 8 N 5.634138 6.207250 2.976552 2.938639 2.485438 9 N 2.562897 5.663125 5.330226 4.203932 5.167918 10 N 9.352401 11.782848 12.260394 11.749229 12.726659 11 C 6.836854 6.576203 4.511509 4.002034 3.132334 12 C 6.901033 6.797425 3.013337 4.231652 3.727853 13 C 4.671956 6.140824 2.758309 2.414702 2.476512 14 C 3.356646 4.911288 2.959899 1.379209 1.913936 15 C 3.718796 3.692600 2.416279 2.485773 2.959133 16 C 3.616255 2.337382 3.602184 2.807889 3.191630 17 C 4.736456 1.344537 3.988220 4.126593 4.399245 18 C 5.665585 2.402249 3.558983 5.044647 5.344058 19 C 5.851964 3.582187 2.340037 4.856492 5.126547 20 C 5.129613 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873237 3.241230 2.400861 3.215017 22 C 1.743846 5.045218 4.666400 2.908899 3.875518 23 C 1.715030 6.072719 7.061669 4.514350 5.441290 24 C 2.543270 6.206720 6.654327 4.946138 5.920547 25 C 3.989323 7.224247 7.701197 6.400718 7.377531 26 C 4.705946 8.070553 9.034673 7.372548 8.335850 27 C 6.079799 9.156769 10.074785 8.703153 9.672940 28 C 6.767746 9.481631 9.963872 9.170440 10.148176 29 C 6.299427 8.779889 8.778480 8.418296 9.386521 30 C 4.984027 7.641396 7.569158 7.034646 8.002330 31 C 8.197326 10.738512 11.218647 10.596530 11.574142 32 H 7.351809 6.869617 5.485846 4.583909 3.632898 33 H 7.406733 7.254383 2.735851 4.923135 4.572844 34 H 3.017682 2.587305 4.481237 2.440353 2.839840 35 H 6.313059 2.662673 4.490376 6.026129 6.370778 36 H 3.734068 5.618585 3.033867 3.327350 4.060818 37 H 2.444776 6.687319 8.098558 5.282320 6.154102 38 H 4.431795 8.054401 9.373150 7.234165 8.165297 39 H 6.775813 9.898844 11.087519 9.497674 10.454936 40 H 7.123166 9.272929 8.919022 9.030475 9.980811 41 H 4.918315 7.248998 6.647745 6.580807 7.521118 42 H 5.268355 6.497233 2.224435 3.351889 3.512467 43 H 4.667087 6.968246 3.799081 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630795 6.149636 0.000000 10 N 15.700085 14.237176 13.664700 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201550 14.603332 13 C 3.608974 2.433222 1.453643 4.891514 12.322258 14 C 4.483402 2.890712 2.442641 3.774997 11.368307 15 C 4.966190 3.797464 3.315754 3.605311 10.973535 16 C 5.589397 4.292459 4.233201 4.026359 11.131520 17 C 6.173285 5.240935 5.159068 4.839107 11.392850 18 C 6.439103 5.905151 5.525946 5.125008 11.274137 19 C 5.693690 5.403463 4.756965 5.071822 11.464002 20 C 4.805058 4.318280 3.555084 4.523862 11.465649 21 C 5.794075 4.354066 3.769415 2.409212 9.945399 22 C 7.091318 5.402403 5.044857 1.299078 8.870277 23 C 9.187362 7.247058 7.169027 2.303136 7.766413 24 C 9.310731 7.570254 7.251711 1.377638 6.860398 25 C 10.641960 8.983434 8.579007 2.458567 5.385952 26 C 11.818003 10.044660 9.751696 3.743064 4.826412 27 C 13.053037 11.344691 10.983427 4.878415 3.505828 28 C 13.233964 11.694338 11.182574 5.072164 2.591219 29 C 12.203709 10.805765 10.184394 4.219818 3.506383 30 C 10.876508 9.433838 8.845780 2.835658 4.827576 31 C 14.593096 13.098940 12.550477 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197467 33 H 2.149049 3.226985 2.129020 7.346408 14.521541 34 H 5.902280 4.281499 4.497594 4.105161 11.208095 35 H 7.472420 6.986927 6.609107 5.580769 11.050894 36 H 6.048109 4.897399 4.045267 2.565999 9.703488 37 H 10.040380 8.016916 8.055384 3.346183 7.734632 38 H 11.857686 9.960257 9.809195 4.102894 5.626935 39 H 13.960911 12.182280 11.890214 5.843237 3.488145 40 H 12.523116 11.279113 10.552420 4.848433 3.489157 41 H 10.101781 8.806669 8.111382 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953967 12.122432 43 H 4.151282 2.777997 2.083207 5.076890 12.376316 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722390 4.145095 2.695377 1.567214 0.000000 16 C 5.119117 5.058558 3.898470 2.589744 1.478807 17 C 5.840243 5.742631 4.984930 3.820047 2.449963 18 C 6.404640 5.876229 5.301487 4.368021 2.816774 19 C 5.879507 4.964886 4.502340 3.883117 2.436574 20 C 4.945186 3.923188 3.175611 2.672041 1.469111 21 C 5.501305 4.801014 2.594303 1.467668 1.580074 22 C 6.623489 6.177550 3.870907 2.617309 2.687446 23 C 8.502751 8.397952 6.064491 4.789599 4.902266 24 C 8.809126 8.383293 6.024073 4.833443 4.741533 25 C 10.211660 9.655735 7.300487 6.185181 5.973814 26 C 11.292597 10.882781 8.498289 7.339368 7.182928 27 C 12.585345 12.073095 9.696020 8.585196 8.356593 28 C 12.903630 12.176255 9.858056 8.844192 8.509090 29 C 11.978362 11.100993 8.854005 7.920746 7.523683 30 C 10.614373 9.797953 7.527554 6.552801 6.198331 31 C 14.300184 13.511611 11.214422 10.236631 9.864609 32 H 1.080583 3.137030 4.464560 4.892513 5.502619 33 H 3.150809 1.079886 2.880078 4.054568 4.431672 34 H 5.195891 5.483391 4.174777 2.766820 2.218763 35 H 7.461611 6.923778 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267812 9.315379 7.002116 5.728811 5.881810 38 H 11.217758 11.003848 8.617484 7.404309 7.351737 39 H 13.433024 13.014276 10.620006 9.482269 9.289078 40 H 12.408876 11.374626 9.222724 8.393187 7.925132 41 H 9.943200 8.982203 6.796772 5.918966 5.502748 42 H 4.148554 2.668222 1.085169 2.174632 2.906551 43 H 3.892870 3.180836 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639134 3.742175 4.081578 3.659906 2.647775 22 C 3.118965 4.178461 4.709149 4.631644 3.880467 23 C 4.785135 5.668897 6.416713 6.694772 6.158035 24 C 4.863317 5.629845 6.078380 6.235083 5.775625 25 C 6.109152 6.701993 6.964761 7.140301 6.829943 26 C 7.157686 7.722935 8.095693 8.395570 8.120343 27 C 8.362809 8.826824 9.066973 9.361574 9.176819 28 C 8.660524 9.039421 9.057569 9.244978 9.132627 29 C 7.824179 8.191453 8.068120 8.127090 8.012990 30 C 6.522419 6.990634 6.963849 6.999213 6.783729 31 C 10.020181 10.327453 10.262258 10.451555 10.408360 32 H 5.667122 6.319758 7.009595 6.635771 5.801751 33 H 5.513834 6.104636 5.988973 4.901064 3.914423 34 H 1.081342 2.107931 3.395056 3.852323 3.427162 35 H 3.307280 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396281 4.401357 3.723678 2.718980 37 H 5.620592 6.454102 7.289132 7.668449 7.171266 38 H 7.193153 7.819266 8.373654 8.754094 8.428541 39 H 9.210359 9.666776 9.977670 10.339356 10.163847 40 H 8.327904 8.616959 8.316903 8.281128 8.233467 41 H 5.995875 6.453246 6.283481 6.169636 5.937943 42 H 4.304062 5.235826 5.257136 4.249770 2.949832 43 H 4.681011 5.871121 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332617 7.343035 9.050655 9.479272 10.912341 33 H 5.011421 6.459032 8.787385 8.609847 9.786635 34 H 2.953468 3.075180 4.323901 4.700238 6.035552 35 H 4.926034 5.369078 6.841643 6.419991 7.126892 36 H 1.084759 2.125342 4.475127 3.907338 4.938961 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144068 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760063 4.148674 6.475677 6.206994 7.351037 43 H 3.057450 4.072793 6.035225 6.085980 7.359056 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452619 3.717733 32 H 11.926718 13.248397 13.644703 12.777362 11.402825 33 H 11.074527 12.194879 12.175695 11.024125 9.776401 34 H 6.941765 8.218875 8.687044 7.990325 6.669823 35 H 8.193508 9.051912 8.975063 8.017480 7.039196 36 H 6.269783 7.328700 7.303781 6.204587 4.915539 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082522 42 H 8.631308 9.739458 9.746842 8.640129 7.374322 43 H 8.484758 9.690246 9.914077 8.977480 7.664008 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462519 4.166214 0.000000 34 H 10.077510 5.610829 6.084718 0.000000 35 H 10.094132 8.033232 6.981922 4.187721 0.000000 36 H 8.617830 6.902243 4.883701 3.962512 5.180000 37 H 6.628637 9.736496 9.759991 5.033677 7.658876 38 H 4.579181 11.773216 11.295940 6.817599 8.522539 39 H 2.673493 14.053228 13.177076 8.986822 9.937767 40 H 2.673744 13.256428 11.197336 8.613219 8.210622 41 H 4.593721 10.783834 8.886286 6.289828 6.408520 42 H 11.049278 5.198523 2.576441 4.789094 6.246650 43 H 11.269300 4.796671 3.546155 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633199 2.243273 0.000000 39 H 8.332292 4.693942 2.450941 0.000000 40 H 6.513237 6.336644 4.950816 4.297746 0.000000 41 H 4.096843 4.789742 4.289798 4.949459 2.475537 42 H 2.495792 7.477381 8.881645 10.716330 8.886675 43 H 3.193493 6.906274 8.548546 10.574681 9.391778 41 42 43 41 H 0.000000 42 H 6.535969 0.000000 43 H 7.008020 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200910 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3194886179 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000070 -0.000058 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2144. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2758 154. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2144. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2006 738. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000992 0.000000166 -0.000000518 2 9 0.000000573 0.000001917 -0.000000486 3 9 0.000001355 -0.000000142 0.000000676 4 8 -0.000000501 -0.000000072 -0.000000123 5 1 -0.000000432 0.000000027 -0.000000259 6 7 0.000000827 -0.000000263 0.000000501 7 7 0.000000032 -0.000000159 0.000000074 8 7 0.000000378 -0.000000446 0.000000351 9 7 -0.000000237 -0.000000237 -0.000000027 10 7 -0.000000606 -0.000000510 -0.000000108 11 6 0.000000372 0.000000027 0.000000067 12 6 0.000000918 -0.000000469 0.000000620 13 6 0.000000257 -0.000000741 0.000000428 14 6 0.000000141 -0.000000092 0.000000112 15 6 0.000000395 0.000000190 0.000000081 16 6 0.000000382 0.000000869 -0.000000196 17 6 0.000000841 0.000001488 -0.000000149 18 6 0.000001269 0.000001178 0.000000092 19 6 0.000001543 0.000000775 0.000000407 20 6 0.000001155 0.000000304 0.000000387 21 6 0.000000073 -0.000000290 0.000000196 22 6 -0.000000325 -0.000000138 -0.000000142 23 6 -0.000001244 0.000000043 -0.000000513 24 6 -0.000000713 -0.000000099 -0.000000309 25 6 -0.000000728 -0.000000209 -0.000000236 26 6 -0.000001197 -0.000000082 -0.000000474 27 6 -0.000001163 -0.000000254 -0.000000525 28 6 -0.000000637 -0.000000364 -0.000000218 29 6 -0.000000159 -0.000000463 0.000000015 30 6 -0.000000213 -0.000000341 0.000000052 31 6 -0.000000674 -0.000000380 0.000000020 32 1 0.000000155 0.000000265 -0.000000023 33 1 0.000001248 -0.000000724 0.000000813 34 1 -0.000000116 0.000000990 -0.000000417 35 1 0.000001557 0.000001604 0.000000088 36 1 0.000000364 -0.000000554 0.000000357 37 1 -0.000001594 0.000000194 -0.000000788 38 1 -0.000001552 0.000000068 -0.000000725 39 1 -0.000001519 -0.000000080 -0.000000638 40 1 0.000000182 -0.000000592 0.000000324 41 1 0.000000123 -0.000000471 0.000000257 42 1 0.000000618 -0.000000889 0.000000613 43 1 -0.000000155 -0.000001044 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 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 0.000000127 RMS 0.000000023 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 27 91 DE= 1.09D-11 DEPred=-3.12D-11 R=-3.49D-01 Trust test=-3.49D-01 RLast= 2.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 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 --- 0.00062 0.00217 0.00247 0.00344 0.00942 Eigenvalues --- 0.01239 0.01524 0.01547 0.01595 0.01823 Eigenvalues --- 0.01870 0.01961 0.01982 0.02036 0.02116 Eigenvalues --- 0.02137 0.02160 0.02171 0.02188 0.02216 Eigenvalues --- 0.02231 0.02237 0.02251 0.02294 0.02432 Eigenvalues --- 0.02444 0.02536 0.02594 0.02639 0.02837 Eigenvalues --- 0.03148 0.03812 0.04151 0.05302 0.05616 Eigenvalues --- 0.05766 0.05889 0.06558 0.06749 0.07535 Eigenvalues --- 0.07772 0.08531 0.09198 0.10179 0.12598 Eigenvalues --- 0.13093 0.14245 0.15795 0.15894 0.15944 Eigenvalues --- 0.15997 0.16007 0.16014 0.16021 0.16126 Eigenvalues --- 0.16667 0.17802 0.19699 0.20550 0.21254 Eigenvalues --- 0.22008 0.22424 0.22868 0.22909 0.24008 Eigenvalues --- 0.24226 0.24344 0.24385 0.24699 0.24998 Eigenvalues --- 0.25286 0.25872 0.26155 0.27104 0.28070 Eigenvalues --- 0.29310 0.29965 0.30913 0.31850 0.32417 Eigenvalues --- 0.33243 0.34270 0.34426 0.35021 0.35105 Eigenvalues --- 0.35300 0.35359 0.35418 0.35471 0.35475 Eigenvalues --- 0.35530 0.35638 0.35774 0.35835 0.35992 Eigenvalues --- 0.35998 0.36264 0.36913 0.40773 0.42405 Eigenvalues --- 0.42772 0.43763 0.44209 0.46051 0.46489 Eigenvalues --- 0.46970 0.48104 0.48374 0.49304 0.49927 Eigenvalues --- 0.51085 0.51560 0.52106 0.53034 0.53571 Eigenvalues --- 0.54576 0.56440 0.57250 0.59376 0.60858 Eigenvalues --- 0.65030 0.67866 1.34678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-8.31059417D-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: 0.65557 0.34443 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 -0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 -0.00000 0.00000 0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 0.00000 2.08862 A60 2.07429 0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 0.00000 -0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 -0.00000 0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 0.00000 0.00000 -0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 0.00000 -0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 -0.00000 0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 -0.00000 0.00000 -0.87137 D21 -3.02773 -0.00000 0.00000 -0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 -0.00000 0.00000 1.18529 D23 2.25164 0.00000 0.00000 -0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 -0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 -0.00000 0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 0.00000 -3.14051 D30 1.14929 0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35165 0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85794 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 0.00000 0.00000 0.10018 D44 2.67303 0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 0.00000 0.00000 -2.36108 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 -0.00000 0.00000 0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 -0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 0.00000 -2.56588 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 -0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 -0.00000 0.00000 0.00000 2.69313 D73 2.76420 0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09333 0.00000 0.00001 -0.00001 -0.00001 -0.09334 D76 3.02134 -0.00000 0.00001 -0.00001 -0.00001 3.02133 D77 1.24514 0.00000 0.00001 -0.00001 -0.00001 1.24514 D78 -1.92338 -0.00000 0.00001 -0.00001 -0.00001 -1.92338 D79 -2.68966 0.00000 0.00001 -0.00001 -0.00001 -2.68966 D80 0.42501 0.00000 0.00000 -0.00001 -0.00001 0.42500 D81 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13557 0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14028 -0.00000 0.00000 -0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13934 0.00000 0.00004 0.00000 0.00004 -3.13930 D86 0.00224 0.00000 0.00004 0.00000 0.00004 0.00228 D87 0.00170 0.00000 0.00004 0.00000 0.00004 0.00174 D88 -3.13990 0.00000 0.00004 0.00000 0.00004 -3.13985 D89 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 0.00000 0.00001 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000129 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.987451D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728842 5.277931 7.316784 2 9 0 -1.125666 7.880316 3.771368 3 9 0 3.832367 9.717973 3.954478 4 8 0 3.138745 5.678176 4.877469 5 1 0 3.377165 5.429821 3.958307 6 7 0 5.322739 7.403090 0.970482 7 7 0 4.498323 5.999973 2.520856 8 7 0 4.998407 7.112427 3.111063 9 7 0 2.015987 7.547904 8.471431 10 7 0 -0.444553 9.372464 15.439503 11 6 0 4.713141 6.224590 1.238926 12 6 0 5.480127 7.934853 2.169660 13 6 0 4.933348 7.261395 4.555589 14 6 0 3.529277 6.988484 5.058573 15 6 0 2.380148 8.045000 4.919169 16 6 0 1.043548 7.521095 4.564354 17 6 0 0.089436 8.349165 4.105265 18 6 0 0.282141 9.779898 4.196181 19 6 0 1.557724 10.217352 4.183370 20 6 0 2.589041 9.396521 4.382474 21 6 0 3.037543 7.616462 6.290600 22 6 0 2.288291 6.928976 7.362205 23 6 0 1.086615 5.483349 8.893704 24 6 0 1.331606 6.744129 9.356561 25 6 0 0.942202 7.293465 10.668429 26 6 0 0.248442 6.521601 11.607195 27 6 0 -0.110362 7.050903 12.833835 28 6 0 0.222769 8.373317 13.143680 29 6 0 0.915624 9.154602 12.215038 30 6 0 1.269312 8.614591 10.990482 31 6 0 -0.146556 8.926233 14.413891 32 1 0 4.420062 5.514101 0.479340 33 1 0 5.925479 8.891633 2.398542 34 1 0 0.837036 6.467192 4.690621 35 1 0 -0.579592 10.399875 4.437289 36 1 0 3.644148 8.421699 6.691004 37 1 0 0.575982 4.668840 9.384839 38 1 0 -0.017380 5.494968 11.384266 39 1 0 -0.647593 6.444893 13.553963 40 1 0 1.173639 10.179470 12.455477 41 1 0 1.805917 9.213398 10.265680 42 1 0 5.276784 8.258766 4.810331 43 1 0 5.594746 6.525105 5.018728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243148 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744250 5.129849 4.312246 0.981520 0.000000 6 N 7.596575 7.046604 4.060065 4.796843 4.075065 7 N 5.585007 6.060423 4.040086 2.739640 1.910062 8 N 5.634138 6.207247 2.976553 2.938640 2.485440 9 N 2.562897 5.663133 5.330224 4.203931 5.167917 10 N 9.352401 11.782860 12.260392 11.749228 12.726658 11 C 6.836854 6.576196 4.511509 4.002035 3.132335 12 C 6.901033 6.797422 3.013338 4.231653 3.727854 13 C 4.671957 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718794 3.692600 2.416279 2.485772 2.959132 16 C 3.616253 2.337382 3.602184 2.807889 3.191628 17 C 4.736453 1.344537 3.988220 4.126593 4.399242 18 C 5.665582 2.402249 3.558983 5.044647 5.344055 19 C 5.851961 3.582187 2.340037 4.856492 5.126546 20 C 5.129611 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743845 5.045221 4.666398 2.908898 3.875517 23 C 1.715031 6.072723 7.061667 4.514349 5.441289 24 C 2.543270 6.206729 6.654325 4.946138 5.920546 25 C 3.989323 7.224260 7.701196 6.400717 7.377530 26 C 4.705945 8.070593 9.034676 7.372546 8.335848 27 C 6.079799 9.156805 10.074787 8.703151 9.672939 28 C 6.767746 9.481644 9.963871 9.170439 10.148175 29 C 6.299427 8.779876 8.778474 8.418297 9.386521 30 C 4.984027 7.641380 7.569151 7.034646 8.002330 31 C 8.197326 10.738525 11.218645 10.596530 11.574141 32 H 7.351809 6.869608 5.485846 4.583910 3.632899 33 H 7.406734 7.254381 2.735853 4.923136 4.572845 34 H 3.017680 2.587304 4.481237 2.440353 2.839837 35 H 6.313056 2.662673 4.490376 6.026129 6.370776 36 H 3.734069 5.618585 3.033863 3.327350 4.060818 37 H 2.444776 6.687320 8.098555 5.282320 6.154102 38 H 4.431794 8.054465 9.373156 7.234162 8.165295 39 H 6.775813 9.898897 11.087524 9.497672 10.454935 40 H 7.123166 9.272900 8.919013 9.030476 9.980811 41 H 4.918316 7.248957 6.647733 6.580809 7.521119 42 H 5.268356 6.497233 2.224435 3.351889 3.512467 43 H 4.667089 6.968245 3.799081 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149635 0.000000 10 N 15.700085 14.237176 13.664699 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201549 14.603332 13 C 3.608974 2.433222 1.453643 4.891513 12.322257 14 C 4.483402 2.890711 2.442641 3.774997 11.368307 15 C 4.966188 3.797461 3.315753 3.605313 10.973537 16 C 5.589394 4.292455 4.233199 4.026364 11.131526 17 C 6.173280 5.240930 5.159065 4.839114 11.392859 18 C 6.439098 5.905146 5.525943 5.125015 11.274146 19 C 5.693686 5.403459 4.756963 5.071827 11.464008 20 C 4.805056 4.318278 3.555083 4.523864 11.465651 21 C 5.794075 4.354065 3.769415 2.409212 9.945399 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247058 7.169027 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860399 25 C 10.641959 8.983433 8.579006 2.458567 5.385952 26 C 11.818002 10.044657 9.751691 3.743064 4.826412 27 C 13.053037 11.344689 10.983423 4.878415 3.505829 28 C 13.233964 11.694337 11.182574 5.072164 2.591219 29 C 12.203708 10.805766 10.184396 4.219818 3.506383 30 C 10.876507 9.433838 8.845783 2.835659 4.827576 31 C 14.593095 13.098939 12.550476 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197467 33 H 2.149049 3.226985 2.129020 7.346408 14.521541 34 H 5.902277 4.281495 4.497592 4.105166 11.208101 35 H 7.472415 6.986922 6.609104 5.580777 11.050906 36 H 6.048108 4.897398 4.045267 2.565998 9.703487 37 H 10.040380 8.016916 8.055384 3.346183 7.734632 38 H 11.857685 9.960253 9.809188 4.102894 5.626935 39 H 13.960910 12.182277 11.890209 5.843237 3.488146 40 H 12.523116 11.279114 10.552424 4.848434 3.489157 41 H 10.101780 8.806671 8.111387 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953966 12.122431 43 H 4.151282 2.777998 2.083207 5.076889 12.376314 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722387 4.145094 2.695377 1.567214 0.000000 16 C 5.119112 5.058556 3.898469 2.589745 1.478807 17 C 5.840237 5.742628 4.984929 3.820047 2.449963 18 C 6.404634 5.876227 5.301486 4.368021 2.816774 19 C 5.879503 4.964885 4.502340 3.883117 2.436574 20 C 4.945184 3.923187 3.175611 2.672040 1.469111 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397952 6.064491 4.789599 4.902266 24 C 8.809126 8.383293 6.024072 4.833443 4.741535 25 C 10.211660 9.655735 7.300485 6.185180 5.973816 26 C 11.292597 10.882779 8.498281 7.339367 7.182938 27 C 12.585344 12.073092 9.696013 8.585195 8.356603 28 C 12.903629 12.176255 9.858054 8.844191 8.509093 29 C 11.978361 11.100995 8.854010 7.920747 7.523679 30 C 10.614373 9.797954 7.527559 6.552802 6.198325 31 C 14.300184 13.511610 11.214421 10.236631 9.864611 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054568 4.431672 34 H 5.195887 5.483390 4.174777 2.766820 2.218762 35 H 7.461605 6.923776 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002117 5.728811 5.881810 38 H 11.217758 11.003844 8.617470 7.404307 7.351754 39 H 13.433024 13.014273 10.619996 9.482267 9.289092 40 H 12.408875 11.374629 9.222733 8.393189 7.925122 41 H 9.943200 8.982207 6.796785 5.918968 5.502733 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639135 3.742175 4.081579 3.659906 2.647774 22 C 3.118968 4.178463 4.709151 4.631645 3.880467 23 C 4.785137 5.668899 6.416715 6.694773 6.158035 24 C 4.863322 5.629852 6.078387 6.235087 5.775627 25 C 6.109158 6.702002 6.964770 7.140306 6.829945 26 C 7.157708 7.722967 8.095725 8.395593 8.120355 27 C 8.362829 8.826853 9.067003 9.361595 9.176830 28 C 8.660531 9.039431 9.057579 9.244984 9.132629 29 C 7.824172 8.191442 8.068107 8.127079 8.012983 30 C 6.522409 6.990620 6.963833 6.999200 6.783721 31 C 10.020187 10.327462 10.262267 10.451561 10.408362 32 H 5.667117 6.319751 7.009588 6.635766 5.801748 33 H 5.513834 6.104635 5.988972 4.901064 3.914424 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396281 4.401357 3.723677 2.718978 37 H 5.620592 6.454102 7.289131 7.668448 7.171264 38 H 7.193188 7.819316 8.373703 8.754129 8.428561 39 H 9.210387 9.666817 9.977712 10.339385 10.163863 40 H 8.327887 8.616934 8.316874 8.281106 8.233453 41 H 5.995850 6.453210 6.283441 6.169605 5.937923 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343034 9.050655 9.479272 10.912341 33 H 5.011422 6.459033 8.787385 8.609847 9.786634 34 H 2.953469 3.075182 4.323904 4.700244 6.035559 35 H 4.926035 5.369081 6.841646 6.420000 7.126903 36 H 1.084759 2.125342 4.475127 3.907337 4.938960 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475677 6.206993 7.351035 43 H 3.057452 4.072793 6.035226 6.085979 7.359053 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248398 13.644702 12.777360 11.402823 33 H 11.074524 12.194876 12.175694 11.024127 9.776403 34 H 6.941786 8.218894 8.687050 7.990318 6.669815 35 H 8.193547 9.051949 8.975075 8.017466 7.039178 36 H 6.269778 7.328696 7.303780 6.204589 4.915543 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631299 9.739450 9.746841 8.640134 7.374328 43 H 8.484744 9.690234 9.914075 8.977489 7.664019 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462519 4.166214 0.000000 34 H 10.077516 5.610824 6.084718 0.000000 35 H 10.094144 8.033224 6.981921 4.187721 0.000000 36 H 8.617829 6.902242 4.883701 3.962513 5.180000 37 H 6.628637 9.736495 9.759992 5.033677 7.658876 38 H 4.579181 11.773218 11.295934 6.817634 8.522599 39 H 2.673493 14.053230 13.177072 8.986849 9.937819 40 H 2.673744 13.256425 11.197341 8.613205 8.210587 41 H 4.593721 10.783831 8.886291 6.289806 6.408473 42 H 11.049277 5.198523 2.576441 4.789095 6.246652 43 H 11.269298 4.796671 3.546155 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633192 2.243273 0.000000 39 H 8.332287 4.693942 2.450941 0.000000 40 H 6.513242 6.336644 4.950816 4.297747 0.000000 41 H 4.096851 4.789742 4.289799 4.949459 2.475536 42 H 2.495793 7.477382 8.881631 10.716319 8.886685 43 H 3.193495 6.906276 8.548521 10.574662 9.391795 41 42 43 41 H 0.000000 42 H 6.535983 0.000000 43 H 7.008042 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200910 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3194615270 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000032 0.000024 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 497. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2102 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3238 339. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001008 0.000000099 -0.000000481 2 9 0.000000707 0.000001966 -0.000000439 3 9 0.000001187 -0.000000199 0.000000708 4 8 -0.000000474 -0.000000031 -0.000000227 5 1 -0.000000429 0.000000054 -0.000000177 6 7 0.000000862 -0.000000201 0.000000419 7 7 0.000000072 -0.000000109 0.000000076 8 7 0.000000377 -0.000000501 0.000000346 9 7 -0.000000283 -0.000000191 -0.000000057 10 7 -0.000000642 -0.000000465 0.000000006 11 6 0.000000324 -0.000000016 0.000000183 12 6 0.000000888 -0.000000499 0.000000638 13 6 0.000000246 -0.000000685 0.000000364 14 6 0.000000052 -0.000000309 0.000000098 15 6 0.000000630 0.000000460 0.000000127 16 6 0.000000304 0.000000887 -0.000000203 17 6 0.000000559 0.000001362 -0.000000235 18 6 0.000001367 0.000001274 0.000000086 19 6 0.000001647 0.000000641 0.000000421 20 6 0.000001204 0.000000400 0.000000314 21 6 0.000000131 -0.000000233 0.000000180 22 6 -0.000000349 -0.000000150 -0.000000099 23 6 -0.000001169 0.000000066 -0.000000560 24 6 -0.000000749 -0.000000153 -0.000000308 25 6 -0.000000712 -0.000000189 -0.000000266 26 6 -0.000001222 -0.000000092 -0.000000450 27 6 -0.000001138 0.000000024 -0.000000408 28 6 -0.000000691 -0.000000320 -0.000000071 29 6 -0.000000265 -0.000000563 0.000000233 30 6 -0.000000207 -0.000000339 0.000000088 31 6 -0.000000535 -0.000000580 -0.000000453 32 1 0.000000162 0.000000260 -0.000000036 33 1 0.000001251 -0.000000704 0.000000833 34 1 -0.000000123 0.000000887 -0.000000414 35 1 0.000001522 0.000001609 0.000000104 36 1 0.000000373 -0.000000572 0.000000389 37 1 -0.000001587 0.000000200 -0.000000792 38 1 -0.000001603 0.000000068 -0.000000757 39 1 -0.000001545 -0.000000062 -0.000000701 40 1 0.000000226 -0.000000648 0.000000313 41 1 0.000000179 -0.000000482 0.000000244 42 1 0.000000605 -0.000000898 0.000000617 43 1 -0.000000143 -0.000001063 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001966 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 0.000000277 RMS 0.000000045 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 27 92 DE= 2.59D-11 DEPred=-7.99D-12 R=-3.25D+00 Trust test=-3.25D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -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 --- 0.00065 0.00215 0.00293 0.00336 0.00957 Eigenvalues --- 0.01214 0.01530 0.01539 0.01595 0.01823 Eigenvalues --- 0.01871 0.01960 0.01984 0.02038 0.02116 Eigenvalues --- 0.02137 0.02170 0.02188 0.02190 0.02217 Eigenvalues --- 0.02231 0.02237 0.02252 0.02299 0.02428 Eigenvalues --- 0.02449 0.02537 0.02594 0.02640 0.02872 Eigenvalues --- 0.03105 0.03807 0.04179 0.05310 0.05618 Eigenvalues --- 0.05772 0.05899 0.06570 0.06751 0.07534 Eigenvalues --- 0.07787 0.08538 0.09202 0.10128 0.12526 Eigenvalues --- 0.13043 0.14266 0.15733 0.15890 0.15945 Eigenvalues --- 0.15999 0.16008 0.16019 0.16021 0.16124 Eigenvalues --- 0.16611 0.17822 0.19582 0.20556 0.21259 Eigenvalues --- 0.21992 0.22339 0.22888 0.22915 0.24009 Eigenvalues --- 0.24214 0.24329 0.24390 0.24661 0.24997 Eigenvalues --- 0.25288 0.25890 0.26164 0.27037 0.27973 Eigenvalues --- 0.29296 0.29996 0.30857 0.31874 0.32476 Eigenvalues --- 0.33242 0.34245 0.34418 0.35017 0.35100 Eigenvalues --- 0.35312 0.35363 0.35421 0.35454 0.35475 Eigenvalues --- 0.35522 0.35630 0.35769 0.35844 0.35987 Eigenvalues --- 0.35996 0.36273 0.36926 0.40817 0.42451 Eigenvalues --- 0.42774 0.43766 0.44039 0.46059 0.46437 Eigenvalues --- 0.46975 0.48088 0.48345 0.49096 0.49923 Eigenvalues --- 0.51098 0.51461 0.52180 0.53124 0.53575 Eigenvalues --- 0.54560 0.56441 0.57161 0.59359 0.60820 Eigenvalues --- 0.65037 0.67919 1.35962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.87539897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30035 0.69965 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 0.00000 -0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 -0.00000 0.00000 -0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 -0.00000 0.00000 2.73351 R29 2.54843 0.00000 -0.00000 0.00000 -0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 -0.00000 0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 -0.00000 0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 0.00000 0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 0.00000 2.05395 A42 2.11432 0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 0.00000 -0.00000 2.10718 A44 2.18920 0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 0.00000 -0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 0.00000 1.93019 A48 1.94048 0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 0.00000 1.98895 A50 2.19497 0.00000 -0.00000 0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 -0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 0.00000 3.14186 D1 0.00934 0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 -0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 -0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 0.00000 0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 0.00000 0.00000 -3.02772 D22 1.18529 -0.00000 -0.00000 0.00000 0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 0.00000 0.00000 2.25165 D24 0.09529 -0.00000 -0.00000 0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 -0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 0.00000 0.00000 -0.00000 0.00000 0.00156 D29 -3.14051 0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 -0.00000 0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 -0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00000 0.00000 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 0.00000 -0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 -0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 0.00000 0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 0.00000 -0.00000 2.89626 D51 2.31863 0.00000 -0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00000 0.00000 0.03502 D54 3.04466 -0.00000 0.00000 -0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 -0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 -0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 -0.00000 0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 -0.00000 0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 -0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 -0.00000 0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 0.00000 0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09334 -0.00000 0.00000 -0.00000 0.00000 -0.09334 D76 3.02133 0.00000 0.00000 -0.00000 0.00000 3.02133 D77 1.24514 -0.00000 0.00000 -0.00000 0.00000 1.24514 D78 -1.92338 -0.00000 0.00000 -0.00000 0.00000 -1.92338 D79 -2.68966 -0.00000 0.00000 -0.00000 0.00000 -2.68966 D80 0.42500 -0.00000 0.00000 -0.00000 0.00000 0.42500 D81 0.00550 0.00000 -0.00000 0.00000 -0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13930 -0.00000 -0.00003 -0.00000 -0.00003 -3.13933 D86 0.00228 -0.00000 -0.00003 -0.00000 -0.00003 0.00225 D87 0.00174 -0.00000 -0.00003 -0.00000 -0.00003 0.00171 D88 -3.13985 -0.00000 -0.00003 -0.00000 -0.00003 -3.13989 D89 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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 0.000101 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.855802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728851 5.277930 7.316788 2 9 0 -1.125669 7.880299 3.771368 3 9 0 3.832357 9.717974 3.954473 4 8 0 3.138751 5.678178 4.877471 5 1 0 3.377171 5.429822 3.958310 6 7 0 5.322739 7.403092 0.970481 7 7 0 4.498328 5.999975 2.520858 8 7 0 4.998407 7.112432 3.111064 9 7 0 2.015986 7.547907 8.471431 10 7 0 -0.444549 9.372463 15.439505 11 6 0 4.713145 6.224591 1.238927 12 6 0 5.480125 7.934858 2.169659 13 6 0 4.933347 7.261403 4.555588 14 6 0 3.529278 6.988486 5.058573 15 6 0 2.380145 8.044999 4.919168 16 6 0 1.043546 7.521087 4.564354 17 6 0 0.089431 8.349154 4.105264 18 6 0 0.282131 9.779887 4.196178 19 6 0 1.557712 10.217346 4.183365 20 6 0 2.589032 9.396519 4.382470 21 6 0 3.037541 7.616465 6.290599 22 6 0 2.288293 6.928978 7.362205 23 6 0 1.086622 5.483349 8.893707 24 6 0 1.331608 6.744131 9.356562 25 6 0 0.942203 7.293466 10.668429 26 6 0 0.248414 6.521612 11.607182 27 6 0 -0.110389 7.050914 12.833823 28 6 0 0.222771 8.373317 13.143681 29 6 0 0.915654 9.154592 12.215051 30 6 0 1.269341 8.614582 10.990495 31 6 0 -0.146553 8.926233 14.413893 32 1 0 4.420069 5.514100 0.479342 33 1 0 5.925474 8.891640 2.398539 34 1 0 0.837039 6.467184 4.690623 35 1 0 -0.579604 10.399861 4.437285 36 1 0 3.644144 8.421705 6.691002 37 1 0 0.575995 4.668837 9.384844 38 1 0 -0.017433 5.494988 11.384241 39 1 0 -0.647643 6.444912 13.553940 40 1 0 1.173692 10.179453 12.455501 41 1 0 1.805968 9.213382 10.265703 42 1 0 5.276780 8.258775 4.810329 43 1 0 5.594749 6.525116 5.018729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243148 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744249 5.129849 4.312246 0.981520 0.000000 6 N 7.596575 7.046606 4.060065 4.796843 4.075065 7 N 5.585006 6.060423 4.040085 2.739640 1.910062 8 N 5.634138 6.207248 2.976552 2.938640 2.485440 9 N 2.562897 5.663133 5.330225 4.203931 5.167917 10 N 9.352401 11.782865 12.260394 11.749228 12.726657 11 C 6.836853 6.576197 4.511508 4.002035 3.132335 12 C 6.901033 6.797423 3.013338 4.231653 3.727854 13 C 4.671957 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718794 3.692600 2.416279 2.485773 2.959132 16 C 3.616253 2.337382 3.602184 2.807889 3.191628 17 C 4.736453 1.344537 3.988220 4.126593 4.399242 18 C 5.665582 2.402249 3.558983 5.044647 5.344055 19 C 5.851961 3.582187 2.340037 4.856492 5.126546 20 C 5.129611 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743845 5.045221 4.666398 2.908898 3.875517 23 C 1.715031 6.072723 7.061668 4.514349 5.441289 24 C 2.543270 6.206728 6.654326 4.946137 5.920546 25 C 3.989323 7.224259 7.701197 6.400717 7.377529 26 C 4.705945 8.070571 9.034674 7.372546 8.335849 27 C 6.079799 9.156788 10.074786 8.703152 9.672939 28 C 6.767746 9.481646 9.963873 9.170439 10.148175 29 C 6.299427 8.779898 8.778480 8.418296 9.386520 30 C 4.984027 7.641403 7.569156 7.034645 8.002329 31 C 8.197326 10.738528 11.218647 10.596529 11.574141 32 H 7.351808 6.869609 5.485845 4.583910 3.632899 33 H 7.406734 7.254383 2.735854 4.923136 4.572846 34 H 3.017680 2.587304 4.481237 2.440353 2.839837 35 H 6.313056 2.662673 4.490376 6.026129 6.370776 36 H 3.734069 5.618585 3.033864 3.327350 4.060818 37 H 2.444776 6.687321 8.098556 5.282320 6.154101 38 H 4.431794 8.054423 9.373151 7.234163 8.165295 39 H 6.775813 9.898867 11.087521 9.497672 10.454935 40 H 7.123166 9.272936 8.919021 9.030475 9.980810 41 H 4.918316 7.248999 6.647743 6.580807 7.521118 42 H 5.268356 6.497233 2.224435 3.351889 3.512467 43 H 4.667089 6.968246 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149635 0.000000 10 N 15.700085 14.237175 13.664698 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603332 13 C 3.608974 2.433222 1.453643 4.891513 12.322256 14 C 4.483402 2.890711 2.442641 3.774997 11.368307 15 C 4.966189 3.797461 3.315753 3.605313 10.973539 16 C 5.589395 4.292455 4.233199 4.026364 11.131529 17 C 6.173282 5.240931 5.159066 4.839114 11.392862 18 C 6.439100 5.905146 5.525943 5.125015 11.274151 19 C 5.693687 5.403459 4.756964 5.071827 11.464012 20 C 4.805057 4.318278 3.555083 4.523864 11.465654 21 C 5.794075 4.354065 3.769415 2.409212 9.945399 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247058 7.169027 2.303136 7.766413 24 C 9.310731 7.570253 7.251711 1.377638 6.860398 25 C 10.641960 8.983433 8.579006 2.458567 5.385952 26 C 11.818003 10.044658 9.751694 3.743064 4.826412 27 C 13.053037 11.344690 10.983425 4.878415 3.505829 28 C 13.233964 11.694337 11.182573 5.072164 2.591219 29 C 12.203709 10.805764 10.184394 4.219818 3.506383 30 C 10.876508 9.433837 8.845780 2.835659 4.827576 31 C 14.593096 13.098939 12.550476 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197467 33 H 2.149049 3.226985 2.129020 7.346409 14.521541 34 H 5.902278 4.281495 4.497593 4.105166 11.208103 35 H 7.472417 6.986922 6.609105 5.580777 11.050911 36 H 6.048108 4.897398 4.045267 2.565998 9.703486 37 H 10.040380 8.016916 8.055384 3.346183 7.734631 38 H 11.857685 9.960255 9.809192 4.102894 5.626935 39 H 13.960910 12.182278 11.890212 5.843237 3.488146 40 H 12.523117 11.279112 10.552420 4.848434 3.489157 41 H 10.101781 8.806669 8.111382 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953966 12.122430 43 H 4.151282 2.777998 2.083207 5.076888 12.376311 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722388 4.145095 2.695377 1.567214 0.000000 16 C 5.119113 5.058557 3.898470 2.589745 1.478807 17 C 5.840238 5.742629 4.984929 3.820047 2.449963 18 C 6.404635 5.876228 5.301486 4.368021 2.816774 19 C 5.879504 4.964886 4.502340 3.883117 2.436574 20 C 4.945184 3.923188 3.175611 2.672040 1.469111 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397952 6.064491 4.789599 4.902266 24 C 8.809126 8.383293 6.024072 4.833443 4.741535 25 C 10.211660 9.655735 7.300485 6.185180 5.973816 26 C 11.292597 10.882781 8.498286 7.339368 7.182932 27 C 12.585344 12.073094 9.696017 8.585195 8.356598 28 C 12.903629 12.176255 9.858054 8.844191 8.509093 29 C 11.978361 11.100994 8.854005 7.920746 7.523686 30 C 10.614373 9.797953 7.527553 6.552801 6.198332 31 C 14.300184 13.511610 11.214420 10.236631 9.864613 32 H 1.080583 3.137030 4.464561 4.892512 5.502617 33 H 3.150809 1.079886 2.880078 4.054569 4.431673 34 H 5.195888 5.483391 4.174777 2.766820 2.218763 35 H 7.461606 6.923777 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002116 5.728811 5.881810 38 H 11.217758 11.003847 8.617479 7.404308 7.351742 39 H 13.433024 13.014275 10.620002 9.482268 9.289083 40 H 12.408875 11.374626 9.222725 8.393187 7.925133 41 H 9.943200 8.982204 6.796774 5.918966 5.502748 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659906 2.647775 22 C 3.118967 4.178463 4.709150 4.631645 3.880467 23 C 4.785137 5.668899 6.416715 6.694772 6.158035 24 C 4.863321 5.629851 6.078387 6.235087 5.775627 25 C 6.109158 6.702002 6.964770 7.140307 6.829946 26 C 7.157696 7.722950 8.095707 8.395580 8.120348 27 C 8.362819 8.826839 9.066988 9.361585 9.176824 28 C 8.660532 9.039433 9.057581 9.244986 9.132631 29 C 7.824184 8.191460 8.068128 8.127095 8.012993 30 C 6.522423 6.990640 6.963855 6.999216 6.783731 31 C 10.020189 10.327465 10.262271 10.451564 10.408364 32 H 5.667118 6.319752 7.009589 6.635766 5.801748 33 H 5.513835 6.104637 5.988973 4.901065 3.914425 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396281 4.401357 3.723677 2.718979 37 H 5.620593 6.454103 7.289132 7.668449 7.171265 38 H 7.193165 7.819283 8.373671 8.754105 8.428547 39 H 9.210371 9.666793 9.977688 10.339368 10.163854 40 H 8.327907 8.616964 8.316908 8.281132 8.233469 41 H 5.995876 6.453247 6.283482 6.169636 5.937942 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702906 4.228453 32 H 6.332616 7.343034 9.050655 9.479271 10.912341 33 H 5.011422 6.459033 8.787385 8.609848 9.786635 34 H 2.953469 3.075182 4.323903 4.700242 6.035558 35 H 4.926034 5.369080 6.841645 6.419999 7.126903 36 H 1.084759 2.125342 4.475127 3.907337 4.938960 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475677 6.206993 7.351035 43 H 3.057451 4.072793 6.035225 6.085979 7.359053 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248397 13.644702 12.777361 11.402824 33 H 11.074527 12.194878 12.175695 11.024125 9.776402 34 H 6.941774 8.218884 8.687051 7.990329 6.669827 35 H 8.193525 9.051932 8.975078 8.017490 7.039204 36 H 6.269781 7.328699 7.303779 6.204587 4.915539 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631305 9.739455 9.746840 8.640129 7.374322 43 H 8.484753 9.690240 9.914073 8.977479 7.664008 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462519 4.166214 0.000000 34 H 10.077517 5.610825 6.084719 0.000000 35 H 10.094149 8.033225 6.981923 4.187721 0.000000 36 H 8.617829 6.902242 4.883702 3.962513 5.180000 37 H 6.628637 9.736495 9.759992 5.033677 7.658877 38 H 4.579181 11.773216 11.295938 6.817610 8.522560 39 H 2.673493 14.053228 13.177075 8.986833 9.937790 40 H 2.673744 13.256427 11.197338 8.613222 8.210629 41 H 4.593721 10.783833 8.886288 6.289828 6.408522 42 H 11.049276 5.198523 2.576441 4.789095 6.246651 43 H 11.269296 4.796671 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633197 2.243272 0.000000 39 H 8.332290 4.693942 2.450941 0.000000 40 H 6.513237 6.336644 4.950816 4.297747 0.000000 41 H 4.096844 4.789742 4.289799 4.949459 2.475537 42 H 2.495793 7.477381 8.881641 10.716326 8.886675 43 H 3.193495 6.906275 8.548538 10.574674 9.391779 41 42 43 41 H 0.000000 42 H 6.535971 0.000000 43 H 7.008022 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200909 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3194106368 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000022 -0.000017 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2314 1534. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001020 0.000000111 -0.000000508 2 9 0.000000524 0.000001905 -0.000000491 3 9 0.000001369 -0.000000128 0.000000642 4 8 -0.000000461 -0.000000014 -0.000000204 5 1 -0.000000420 0.000000038 -0.000000213 6 7 0.000000864 -0.000000192 0.000000491 7 7 0.000000022 -0.000000184 0.000000073 8 7 0.000000427 -0.000000413 0.000000344 9 7 -0.000000247 -0.000000251 -0.000000047 10 7 -0.000000596 -0.000000538 -0.000000154 11 6 0.000000331 0.000000002 0.000000140 12 6 0.000000900 -0.000000511 0.000000573 13 6 0.000000214 -0.000000718 0.000000398 14 6 0.000000016 -0.000000184 0.000000112 15 6 0.000000438 0.000000233 0.000000059 16 6 0.000000356 0.000000926 -0.000000177 17 6 0.000000915 0.000001347 -0.000000132 18 6 0.000001306 0.000001271 0.000000098 19 6 0.000001519 0.000000810 0.000000364 20 6 0.000001135 0.000000239 0.000000466 21 6 0.000000106 -0.000000259 0.000000168 22 6 -0.000000338 -0.000000131 -0.000000098 23 6 -0.000001173 0.000000077 -0.000000572 24 6 -0.000000741 -0.000000078 -0.000000272 25 6 -0.000000717 -0.000000176 -0.000000235 26 6 -0.000001162 -0.000000073 -0.000000519 27 6 -0.000001152 -0.000000170 -0.000000449 28 6 -0.000000670 -0.000000373 -0.000000167 29 6 -0.000000193 -0.000000443 0.000000078 30 6 -0.000000237 -0.000000424 0.000000028 31 6 -0.000000658 -0.000000384 -0.000000019 32 1 0.000000163 0.000000261 -0.000000025 33 1 0.000001241 -0.000000728 0.000000839 34 1 -0.000000109 0.000000995 -0.000000428 35 1 0.000001550 0.000001598 0.000000092 36 1 0.000000379 -0.000000567 0.000000387 37 1 -0.000001602 0.000000188 -0.000000788 38 1 -0.000001562 0.000000066 -0.000000728 39 1 -0.000001514 -0.000000071 -0.000000649 40 1 0.000000180 -0.000000617 0.000000324 41 1 0.000000131 -0.000000469 0.000000239 42 1 0.000000609 -0.000000895 0.000000617 43 1 -0.000000123 -0.000001076 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 0.000000100 RMS 0.000000018 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 27 93 DE= -2.64D-11 DEPred=-1.86D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -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 --- 0.00066 0.00214 0.00233 0.00367 0.00945 Eigenvalues --- 0.01238 0.01528 0.01550 0.01598 0.01823 Eigenvalues --- 0.01871 0.01962 0.01984 0.02034 0.02116 Eigenvalues --- 0.02137 0.02157 0.02172 0.02188 0.02216 Eigenvalues --- 0.02231 0.02237 0.02251 0.02297 0.02437 Eigenvalues --- 0.02444 0.02536 0.02593 0.02641 0.02840 Eigenvalues --- 0.03143 0.03796 0.04140 0.05317 0.05611 Eigenvalues --- 0.05773 0.05888 0.06546 0.06750 0.07537 Eigenvalues --- 0.07792 0.08566 0.09202 0.10181 0.12621 Eigenvalues --- 0.13099 0.14291 0.15795 0.15895 0.15946 Eigenvalues --- 0.15998 0.16007 0.16021 0.16024 0.16131 Eigenvalues --- 0.16683 0.17796 0.19722 0.20559 0.21253 Eigenvalues --- 0.22010 0.22441 0.22867 0.22913 0.24010 Eigenvalues --- 0.24240 0.24345 0.24392 0.24717 0.24998 Eigenvalues --- 0.25300 0.25884 0.26166 0.27145 0.28146 Eigenvalues --- 0.29340 0.29955 0.30993 0.31832 0.32417 Eigenvalues --- 0.33246 0.34276 0.34433 0.35031 0.35102 Eigenvalues --- 0.35305 0.35361 0.35418 0.35472 0.35476 Eigenvalues --- 0.35529 0.35637 0.35776 0.35844 0.35993 Eigenvalues --- 0.36013 0.36276 0.36904 0.40811 0.42445 Eigenvalues --- 0.42773 0.43772 0.44186 0.46052 0.46492 Eigenvalues --- 0.46966 0.48095 0.48360 0.49393 0.49936 Eigenvalues --- 0.51132 0.51667 0.52111 0.53018 0.53579 Eigenvalues --- 0.54593 0.56452 0.57264 0.59383 0.60855 Eigenvalues --- 0.65030 0.67853 1.36157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-6.18252187D-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: 0.72503 0.27497 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 3.29539 -0.00000 0.00000 -0.00000 0.00000 3.29539 R2 3.24094 0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 -0.00000 0.00000 -0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 -0.00000 0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 -0.00000 -0.00000 0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 0.00000 1.99797 A10 2.15933 0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 -0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 -0.00000 0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11432 A43 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 0.00000 -0.00000 0.00000 2.18920 A45 2.02652 0.00000 -0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 -0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 0.00000 0.00000 -0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 0.00000 0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 -0.00000 0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 -0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 -0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 0.00000 -0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 0.00000 -0.00000 -0.00000 -0.00000 -3.02772 D22 1.18529 0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 0.00000 -0.00000 -0.00000 -0.00000 2.25165 D24 0.09529 0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 0.00000 -0.00000 0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12562 D28 0.00156 0.00000 -0.00000 0.00000 0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 0.00000 -0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 -0.00000 0.00000 -0.92431 D37 2.85795 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 0.00000 0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 0.00000 -0.00000 0.00000 0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31372 0.00000 -0.00000 0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 -0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84762 -0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09334 0.00000 -0.00000 0.00000 0.00000 -0.09334 D76 3.02133 0.00000 -0.00000 0.00000 0.00000 3.02133 D77 1.24514 0.00000 -0.00000 0.00000 0.00000 1.24514 D78 -1.92338 0.00000 -0.00000 0.00000 0.00000 -1.92338 D79 -2.68966 0.00000 -0.00000 0.00000 0.00000 -2.68966 D80 0.42500 0.00000 -0.00000 0.00000 0.00000 0.42501 D81 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 0.00000 -0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13933 0.00000 0.00001 -0.00000 0.00001 -3.13933 D86 0.00225 0.00000 0.00001 -0.00000 0.00001 0.00226 D87 0.00171 0.00000 0.00001 -0.00000 0.00001 0.00172 D88 -3.13989 0.00000 0.00001 -0.00000 0.00001 -3.13988 D89 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 -0.00000 0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 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 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.262411D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728852 5.277929 7.316788 2 9 0 -1.125668 7.880305 3.771371 3 9 0 3.832360 9.717973 3.954474 4 8 0 3.138749 5.678177 4.877470 5 1 0 3.377169 5.429821 3.958309 6 7 0 5.322738 7.403092 0.970480 7 7 0 4.498325 5.999974 2.520856 8 7 0 4.998406 7.112430 3.111062 9 7 0 2.015987 7.547906 8.471431 10 7 0 -0.444554 9.372465 15.439502 11 6 0 4.713142 6.224591 1.238926 12 6 0 5.480125 7.934857 2.169658 13 6 0 4.933348 7.261400 4.555587 14 6 0 3.529278 6.988485 5.058573 15 6 0 2.380146 8.044999 4.919169 16 6 0 1.043547 7.521090 4.564356 17 6 0 0.089433 8.349158 4.105267 18 6 0 0.282135 9.779891 4.196181 19 6 0 1.557716 10.217348 4.183368 20 6 0 2.589035 9.396520 4.382472 21 6 0 3.037543 7.616463 6.290599 22 6 0 2.288294 6.928977 7.362206 23 6 0 1.086623 5.483348 8.893707 24 6 0 1.331609 6.744130 9.356562 25 6 0 0.942203 7.293466 10.668429 26 6 0 0.248422 6.521609 11.607185 27 6 0 -0.110382 7.050911 12.833825 28 6 0 0.222769 8.373318 13.143680 29 6 0 0.915644 9.154595 12.215046 30 6 0 1.269332 8.614585 10.990491 31 6 0 -0.146557 8.926234 14.413891 32 1 0 4.420065 5.514101 0.479340 33 1 0 5.925474 8.891638 2.398539 34 1 0 0.837038 6.467187 4.690624 35 1 0 -0.579599 10.399867 4.437289 36 1 0 3.644147 8.421702 6.691003 37 1 0 0.575995 4.668837 9.384844 38 1 0 -0.017417 5.494982 11.384248 39 1 0 -0.647630 6.444907 13.553946 40 1 0 1.173674 10.179458 12.455493 41 1 0 1.805953 9.213387 10.265696 42 1 0 5.276782 8.258771 4.810329 43 1 0 5.594749 6.525111 5.018727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243150 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744249 5.129850 4.312246 0.981520 0.000000 6 N 7.596575 7.046606 4.060064 4.796843 4.075065 7 N 5.585006 6.060424 4.040085 2.739640 1.910062 8 N 5.634138 6.207248 2.976552 2.938640 2.485439 9 N 2.562897 5.663131 5.330225 4.203931 5.167917 10 N 9.352401 11.782858 12.260393 11.749228 12.726658 11 C 6.836853 6.576197 4.511508 4.002035 3.132335 12 C 6.901033 6.797423 3.013338 4.231653 3.727854 13 C 4.671956 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718795 3.692600 2.416279 2.485772 2.959132 16 C 3.616254 2.337382 3.602184 2.807889 3.191628 17 C 4.736455 1.344537 3.988220 4.126593 4.399242 18 C 5.665584 2.402249 3.558983 5.044647 5.344055 19 C 5.851963 3.582187 2.340037 4.856492 5.126546 20 C 5.129611 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743845 5.045221 4.666398 2.908898 3.875517 23 C 1.715031 6.072723 7.061668 4.514349 5.441289 24 C 2.543270 6.206727 6.654326 4.946137 5.920546 25 C 3.989323 7.224256 7.701197 6.400717 7.377530 26 C 4.705945 8.070574 9.034675 7.372546 8.335849 27 C 6.079799 9.156788 10.074786 8.703152 9.672939 28 C 6.767746 9.481640 9.963872 9.170439 10.148175 29 C 6.299427 8.779887 8.778478 8.418296 9.386520 30 C 4.984027 7.641392 7.569155 7.034645 8.002330 31 C 8.197326 10.738522 11.218646 10.596529 11.574141 32 H 7.351809 6.869610 5.485845 4.583910 3.632899 33 H 7.406734 7.254383 2.735853 4.923136 4.572845 34 H 3.017681 2.587304 4.481237 2.440353 2.839838 35 H 6.313058 2.662673 4.490376 6.026129 6.370776 36 H 3.734069 5.618585 3.033864 3.327350 4.060819 37 H 2.444776 6.687321 8.098556 5.282320 6.154101 38 H 4.431794 8.054433 9.373152 7.234163 8.165295 39 H 6.775813 9.898871 11.087521 9.497672 10.454935 40 H 7.123166 9.272920 8.919019 9.030475 9.980811 41 H 4.918316 7.248983 6.647740 6.580808 7.521118 42 H 5.268355 6.497233 2.224435 3.351889 3.512467 43 H 4.667088 6.968246 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149635 0.000000 10 N 15.700085 14.237176 13.664699 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603332 13 C 3.608974 2.433222 1.453643 4.891514 12.322257 14 C 4.483402 2.890711 2.442641 3.774997 11.368307 15 C 4.966189 3.797462 3.315753 3.605313 10.973537 16 C 5.589395 4.292456 4.233199 4.026362 11.131525 17 C 6.173282 5.240931 5.159066 4.839112 11.392857 18 C 6.439099 5.905146 5.525943 5.125014 11.274145 19 C 5.693687 5.403459 4.756963 5.071826 11.464008 20 C 4.805057 4.318278 3.555083 4.523864 11.465651 21 C 5.794075 4.354065 3.769415 2.409212 9.945399 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247058 7.169027 2.303136 7.766413 24 C 9.310731 7.570253 7.251711 1.377638 6.860398 25 C 10.641960 8.983433 8.579006 2.458567 5.385952 26 C 11.818003 10.044658 9.751693 3.743064 4.826412 27 C 13.053037 11.344690 10.983425 4.878415 3.505828 28 C 13.233964 11.694337 11.182574 5.072164 2.591219 29 C 12.203709 10.805765 10.184395 4.219818 3.506383 30 C 10.876508 9.433838 8.845781 2.835659 4.827576 31 C 14.593095 13.098939 12.550477 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197467 33 H 2.149049 3.226985 2.129020 7.346408 14.521542 34 H 5.902279 4.281496 4.497593 4.105164 11.208099 35 H 7.472416 6.986923 6.609104 5.580775 11.050905 36 H 6.048108 4.897398 4.045267 2.565998 9.703487 37 H 10.040380 8.016916 8.055384 3.346183 7.734631 38 H 11.857685 9.960254 9.809191 4.102894 5.626935 39 H 13.960910 12.182278 11.890211 5.843237 3.488146 40 H 12.523117 11.279113 10.552422 4.848434 3.489157 41 H 10.101781 8.806670 8.111384 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953966 12.122431 43 H 4.151282 2.777998 2.083207 5.076889 12.376314 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722388 4.145095 2.695377 1.567214 0.000000 16 C 5.119113 5.058557 3.898469 2.589745 1.478807 17 C 5.840238 5.742629 4.984929 3.820047 2.449963 18 C 6.404635 5.876228 5.301486 4.368021 2.816774 19 C 5.879503 4.964885 4.502340 3.883117 2.436574 20 C 4.945184 3.923188 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397952 6.064490 4.789599 4.902266 24 C 8.809126 8.383293 6.024072 4.833443 4.741534 25 C 10.211660 9.655735 7.300486 6.185180 5.973816 26 C 11.292597 10.882780 8.498285 7.339368 7.182933 27 C 12.585344 12.073094 9.696017 8.585195 8.356598 28 C 12.903629 12.176255 9.858055 8.844191 8.509092 29 C 11.978361 11.100994 8.854007 7.920747 7.523682 30 C 10.614373 9.797953 7.527556 6.552801 6.198329 31 C 14.300184 13.511610 11.214422 10.236631 9.864611 32 H 1.080583 3.137030 4.464561 4.892512 5.502617 33 H 3.150809 1.079886 2.880078 4.054568 4.431673 34 H 5.195889 5.483391 4.174777 2.766820 2.218762 35 H 7.461606 6.923777 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002116 5.728811 5.881810 38 H 11.217758 11.003846 8.617477 7.404308 7.351745 39 H 13.433024 13.014274 10.620001 9.482268 9.289085 40 H 12.408875 11.374627 9.222728 8.393188 7.925129 41 H 9.943200 8.982205 6.796778 5.918967 5.502743 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659906 2.647775 22 C 3.118967 4.178463 4.709150 4.631645 3.880467 23 C 4.785137 5.668899 6.416716 6.694773 6.158036 24 C 4.863320 5.629850 6.078386 6.235087 5.775627 25 C 6.109156 6.701999 6.964768 7.140305 6.829945 26 C 7.157697 7.722952 8.095710 8.395582 8.120349 27 C 8.362819 8.826840 9.066990 9.361586 9.176825 28 C 8.660529 9.039428 9.057577 9.244984 9.132629 29 C 7.824178 8.191451 8.068118 8.127088 8.012989 30 C 6.522417 6.990631 6.963845 6.999210 6.783727 31 C 10.020186 10.327460 10.262266 10.451561 10.408362 32 H 5.667118 6.319752 7.009589 6.635766 5.801748 33 H 5.513835 6.104637 5.988973 4.901064 3.914424 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396281 4.401357 3.723677 2.718979 37 H 5.620593 6.454103 7.289133 7.668449 7.171265 38 H 7.193170 7.819291 8.373678 8.754111 8.428550 39 H 9.210373 9.666797 9.977692 10.339371 10.163855 40 H 8.327899 8.616951 8.316894 8.281122 8.233463 41 H 5.995866 6.453233 6.283467 6.169625 5.937936 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702905 4.228453 32 H 6.332616 7.343034 9.050655 9.479272 10.912341 33 H 5.011422 6.459033 8.787385 8.609847 9.786635 34 H 2.953469 3.075181 4.323903 4.700241 6.035556 35 H 4.926034 5.369080 6.841646 6.419998 7.126901 36 H 1.084759 2.125342 4.475127 3.907337 4.938961 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475677 6.206994 7.351036 43 H 3.057451 4.072793 6.035225 6.085979 7.359054 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452619 3.717733 32 H 11.926718 13.248398 13.644702 12.777361 11.402824 33 H 11.074526 12.194877 12.175695 11.024126 9.776402 34 H 6.941775 8.218884 8.687048 7.990323 6.669821 35 H 8.193529 9.051933 8.975073 8.017479 7.039193 36 H 6.269781 7.328699 7.303780 6.204588 4.915541 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631304 9.739454 9.746841 8.640131 7.374324 43 H 8.484751 9.690240 9.914075 8.977484 7.664013 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462520 4.166214 0.000000 34 H 10.077514 5.610826 6.084719 0.000000 35 H 10.094142 8.033225 6.981922 4.187721 0.000000 36 H 8.617830 6.902242 4.883701 3.962512 5.180000 37 H 6.628637 9.736495 9.759992 5.033677 7.658878 38 H 4.579181 11.773217 11.295937 6.817615 8.522569 39 H 2.673493 14.053229 13.177074 8.986835 9.937795 40 H 2.673744 13.256426 11.197339 8.613214 8.210612 41 H 4.593721 10.783833 8.886289 6.289820 6.408504 42 H 11.049277 5.198523 2.576441 4.789095 6.246651 43 H 11.269298 4.796671 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633196 2.243272 0.000000 39 H 8.332290 4.693942 2.450941 0.000000 40 H 6.513239 6.336644 4.950816 4.297746 0.000000 41 H 4.096846 4.789742 4.289799 4.949459 2.475536 42 H 2.495793 7.477381 8.881638 10.716324 8.886679 43 H 3.193495 6.906274 8.548534 10.574672 9.391786 41 42 43 41 H 0.000000 42 H 6.535976 0.000000 43 H 7.008030 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200910 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3194756588 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2753 1316. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1143 252. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001003 0.000000139 -0.000000512 2 9 0.000000472 0.000001895 -0.000000513 3 9 0.000001381 -0.000000114 0.000000652 4 8 -0.000000453 -0.000000014 -0.000000175 5 1 -0.000000418 0.000000032 -0.000000230 6 7 0.000000859 -0.000000216 0.000000540 7 7 0.000000007 -0.000000216 0.000000079 8 7 0.000000436 -0.000000397 0.000000368 9 7 -0.000000246 -0.000000252 -0.000000087 10 7 -0.000000601 -0.000000507 -0.000000079 11 6 0.000000366 0.000000032 0.000000095 12 6 0.000000887 -0.000000495 0.000000517 13 6 0.000000213 -0.000000726 0.000000415 14 6 0.000000012 -0.000000154 0.000000117 15 6 0.000000373 0.000000242 0.000000083 16 6 0.000000381 0.000000926 -0.000000172 17 6 0.000001024 0.000001325 -0.000000102 18 6 0.000001286 0.000001298 0.000000104 19 6 0.000001527 0.000000803 0.000000365 20 6 0.000001123 0.000000184 0.000000448 21 6 0.000000084 -0.000000263 0.000000135 22 6 -0.000000326 -0.000000120 -0.000000095 23 6 -0.000001196 0.000000049 -0.000000561 24 6 -0.000000734 -0.000000071 -0.000000262 25 6 -0.000000721 -0.000000183 -0.000000239 26 6 -0.000001212 -0.000000070 -0.000000516 27 6 -0.000001188 -0.000000158 -0.000000474 28 6 -0.000000659 -0.000000353 -0.000000152 29 6 -0.000000155 -0.000000477 0.000000096 30 6 -0.000000198 -0.000000402 0.000000052 31 6 -0.000000646 -0.000000431 -0.000000113 32 1 0.000000163 0.000000257 -0.000000014 33 1 0.000001241 -0.000000732 0.000000841 34 1 -0.000000110 0.000001023 -0.000000427 35 1 0.000001544 0.000001597 0.000000081 36 1 0.000000371 -0.000000580 0.000000383 37 1 -0.000001603 0.000000185 -0.000000781 38 1 -0.000001602 0.000000081 -0.000000748 39 1 -0.000001551 -0.000000061 -0.000000668 40 1 0.000000223 -0.000000628 0.000000338 41 1 0.000000164 -0.000000485 0.000000257 42 1 0.000000611 -0.000000894 0.000000611 43 1 -0.000000130 -0.000001071 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 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 0.000000201 RMS 0.000000044 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 27 94 DE= -2.05D-11 DEPred=-2.26D-12 R= 9.05D+00 Trust test= 9.05D+00 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -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 --- 0.00049 0.00223 0.00320 0.00395 0.00958 Eigenvalues --- 0.01219 0.01532 0.01541 0.01595 0.01823 Eigenvalues --- 0.01871 0.01961 0.01984 0.02038 0.02116 Eigenvalues --- 0.02138 0.02170 0.02187 0.02191 0.02217 Eigenvalues --- 0.02231 0.02237 0.02253 0.02302 0.02431 Eigenvalues --- 0.02446 0.02537 0.02595 0.02641 0.02882 Eigenvalues --- 0.03118 0.03813 0.04157 0.05317 0.05622 Eigenvalues --- 0.05768 0.05900 0.06572 0.06752 0.07534 Eigenvalues --- 0.07800 0.08540 0.09205 0.10150 0.12521 Eigenvalues --- 0.13037 0.14283 0.15728 0.15891 0.15947 Eigenvalues --- 0.15998 0.16007 0.16021 0.16021 0.16122 Eigenvalues --- 0.16609 0.17839 0.19534 0.20558 0.21275 Eigenvalues --- 0.21994 0.22348 0.22878 0.22916 0.24009 Eigenvalues --- 0.24220 0.24323 0.24386 0.24663 0.24998 Eigenvalues --- 0.25290 0.25889 0.26168 0.27057 0.28001 Eigenvalues --- 0.29268 0.29987 0.30900 0.31891 0.32511 Eigenvalues --- 0.33244 0.34252 0.34410 0.35019 0.35105 Eigenvalues --- 0.35314 0.35362 0.35424 0.35448 0.35476 Eigenvalues --- 0.35522 0.35627 0.35771 0.35849 0.35991 Eigenvalues --- 0.36009 0.36283 0.36947 0.40810 0.42403 Eigenvalues --- 0.42774 0.43733 0.44083 0.46057 0.46436 Eigenvalues --- 0.46974 0.48125 0.48350 0.49135 0.49946 Eigenvalues --- 0.51115 0.51443 0.52154 0.53129 0.53599 Eigenvalues --- 0.54497 0.56435 0.57227 0.59330 0.60823 Eigenvalues --- 0.65045 0.67937 1.35678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-5.41082339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27624 0.72376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 -0.00000 0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 -0.00000 0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 -0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 -0.00000 0.00000 -0.00000 2.61408 R40 2.04783 0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 0.00000 -0.00000 0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 0.00000 -0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 -0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 -0.00000 0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 -0.00000 0.00000 -0.00000 2.21214 A58 2.12028 0.00000 -0.00000 0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 0.00000 -0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 -0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 0.00000 2.09387 A68 2.09394 0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 0.00000 -0.00000 -0.00000 -3.02772 D22 1.18529 -0.00000 0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 0.00000 -0.00000 -0.00000 2.25165 D24 0.09529 -0.00000 0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 0.00000 0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 -0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 0.00000 0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 -0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 0.00000 -0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09334 -0.00000 -0.00000 -0.00000 -0.00000 -0.09334 D76 3.02133 -0.00000 -0.00000 -0.00000 -0.00000 3.02133 D77 1.24514 -0.00000 -0.00000 -0.00000 -0.00000 1.24513 D78 -1.92338 -0.00000 -0.00000 -0.00000 -0.00000 -1.92338 D79 -2.68966 -0.00000 -0.00000 -0.00000 -0.00000 -2.68966 D80 0.42501 -0.00000 -0.00000 -0.00000 -0.00000 0.42500 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13933 -0.00000 -0.00001 -0.00000 -0.00001 -3.13933 D86 0.00226 -0.00000 -0.00001 -0.00000 -0.00001 0.00225 D87 0.00172 -0.00000 -0.00001 -0.00000 -0.00001 0.00171 D88 -3.13988 -0.00000 -0.00001 -0.00000 -0.00001 -3.13989 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.761685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728846 5.277932 7.316786 2 9 0 -1.125668 7.880297 3.771362 3 9 0 3.832357 9.717975 3.954475 4 8 0 3.138751 5.678178 4.877471 5 1 0 3.377172 5.429822 3.958311 6 7 0 5.322741 7.403093 0.970483 7 7 0 4.498329 5.999975 2.520859 8 7 0 4.998408 7.112433 3.111065 9 7 0 2.015985 7.547907 8.471431 10 7 0 -0.444543 9.372462 15.439508 11 6 0 4.713147 6.224591 1.238928 12 6 0 5.480126 7.934859 2.169660 13 6 0 4.933347 7.261403 4.555590 14 6 0 3.529277 6.988487 5.058574 15 6 0 2.380143 8.044999 4.919167 16 6 0 1.043546 7.521087 4.564352 17 6 0 0.089431 8.349152 4.105260 18 6 0 0.282130 9.779886 4.196172 19 6 0 1.557711 10.217345 4.183362 20 6 0 2.589031 9.396519 4.382469 21 6 0 3.037539 7.616465 6.290599 22 6 0 2.288290 6.928979 7.362205 23 6 0 1.086618 5.483350 8.893706 24 6 0 1.331606 6.744131 9.356562 25 6 0 0.942203 7.293467 10.668430 26 6 0 0.248414 6.521612 11.607183 27 6 0 -0.110387 7.050914 12.833824 28 6 0 0.222774 8.373317 13.143683 29 6 0 0.915657 9.154592 12.215053 30 6 0 1.269342 8.614582 10.990496 31 6 0 -0.146549 8.926232 14.413896 32 1 0 4.420072 5.514100 0.479344 33 1 0 5.925473 8.891641 2.398541 34 1 0 0.837039 6.467184 4.690621 35 1 0 -0.579606 10.399860 4.437277 36 1 0 3.644141 8.421706 6.691002 37 1 0 0.575990 4.668839 9.384843 38 1 0 -0.017433 5.494989 11.384242 39 1 0 -0.647641 6.444911 13.553942 40 1 0 1.173695 10.179452 12.455503 41 1 0 1.805968 9.213382 10.265704 42 1 0 5.276780 8.258776 4.810330 43 1 0 5.594748 6.525116 5.018731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243147 0.000000 3 F 5.953476 5.290803 0.000000 4 O 2.845748 4.925248 4.201544 0.000000 5 H 3.744250 5.129848 4.312246 0.981520 0.000000 6 N 7.596575 7.046603 4.060065 4.796843 4.075065 7 N 5.585007 6.060421 4.040086 2.739640 1.910062 8 N 5.634138 6.207246 2.976553 2.938640 2.485440 9 N 2.562897 5.663137 5.330224 4.203931 5.167917 10 N 9.352401 11.782874 12.260393 11.749227 12.726658 11 C 6.836854 6.576194 4.511509 4.002035 3.132336 12 C 6.901034 6.797421 3.013338 4.231653 3.727854 13 C 4.671958 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718794 3.692600 2.416279 2.485772 2.959132 16 C 3.616252 2.337382 3.602184 2.807889 3.191627 17 C 4.736452 1.344537 3.988220 4.126592 4.399241 18 C 5.665581 2.402249 3.558983 5.044646 5.344055 19 C 5.851961 3.582187 2.340037 4.856492 5.126545 20 C 5.129610 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873239 3.241227 2.400860 3.215016 22 C 1.743845 5.045223 4.666397 2.908898 3.875517 23 C 1.715031 6.072724 7.061667 4.514349 5.441289 24 C 2.543270 6.206732 6.654325 4.946137 5.920546 25 C 3.989323 7.224265 7.701196 6.400717 7.377530 26 C 4.705945 8.070577 9.034673 7.372546 8.335849 27 C 6.079799 9.156795 10.074785 8.703152 9.672939 28 C 6.767746 9.481654 9.963872 9.170439 10.148175 29 C 6.299427 8.779906 8.778479 8.418295 9.386520 30 C 4.984027 7.641410 7.569155 7.034645 8.002329 31 C 8.197326 10.738537 11.218646 10.596529 11.574141 32 H 7.351809 6.869607 5.485846 4.583910 3.632899 33 H 7.406734 7.254381 2.735854 4.923136 4.572845 34 H 3.017678 2.587304 4.481237 2.440353 2.839837 35 H 6.313056 2.662673 4.490376 6.026129 6.370775 36 H 3.734069 5.618586 3.033863 3.327350 4.060818 37 H 2.444776 6.687322 8.098555 5.282320 6.154102 38 H 4.431794 8.054429 9.373150 7.234163 8.165295 39 H 6.775813 9.898874 11.087520 9.497672 10.454935 40 H 7.123166 9.272944 8.919020 9.030475 9.980810 41 H 4.918316 7.249006 6.647742 6.580807 7.521118 42 H 5.268357 6.497233 2.224435 3.351889 3.512467 43 H 4.667090 6.968245 3.799080 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198770 6.630794 6.149634 0.000000 10 N 15.700085 14.237175 13.664697 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201549 14.603331 13 C 3.608974 2.433222 1.453643 4.891512 12.322254 14 C 4.483402 2.890711 2.442641 3.774997 11.368306 15 C 4.966188 3.797461 3.315753 3.605314 10.973540 16 C 5.589394 4.292455 4.233199 4.026366 11.131533 17 C 6.173280 5.240929 5.159064 4.839117 11.392870 18 C 6.439097 5.905145 5.525942 5.125019 11.274159 19 C 5.693685 5.403458 4.756963 5.071829 11.464017 20 C 4.805056 4.318278 3.555083 4.523865 11.465656 21 C 5.794075 4.354065 3.769415 2.409212 9.945399 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247058 7.169027 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860398 25 C 10.641959 8.983433 8.579005 2.458567 5.385952 26 C 11.818002 10.044658 9.751693 3.743064 4.826412 27 C 13.053037 11.344690 10.983424 4.878415 3.505829 28 C 13.233964 11.694337 11.182572 5.072164 2.591219 29 C 12.203708 10.805764 10.184393 4.219818 3.506383 30 C 10.876507 9.433837 8.845779 2.835659 4.827576 31 C 14.593095 13.098938 12.550475 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197468 33 H 2.149049 3.226985 2.129020 7.346408 14.521540 34 H 5.902278 4.281495 4.497592 4.105168 11.208107 35 H 7.472414 6.986921 6.609103 5.580782 11.050922 36 H 6.048108 4.897398 4.045267 2.565997 9.703485 37 H 10.040381 8.016916 8.055384 3.346183 7.734631 38 H 11.857685 9.960255 9.809192 4.102894 5.626935 39 H 13.960910 12.182278 11.890211 5.843237 3.488146 40 H 12.523116 11.279112 10.552419 4.848434 3.489157 41 H 10.101780 8.806668 8.111382 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953965 12.122428 43 H 4.151282 2.777998 2.083207 5.076887 12.376309 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722387 4.145094 2.695377 1.567214 0.000000 16 C 5.119112 5.058556 3.898469 2.589744 1.478807 17 C 5.840236 5.742627 4.984929 3.820047 2.449962 18 C 6.404632 5.876226 5.301486 4.368021 2.816774 19 C 5.879502 4.964884 4.502340 3.883117 2.436574 20 C 4.945184 3.923188 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687447 23 C 8.502751 8.397952 6.064491 4.789599 4.902266 24 C 8.809126 8.383293 6.024071 4.833443 4.741535 25 C 10.211660 9.655734 7.300484 6.185180 5.973817 26 C 11.292597 10.882780 8.498285 7.339368 7.182933 27 C 12.585344 12.073093 9.696016 8.585195 8.356599 28 C 12.903629 12.176254 9.858052 8.844191 8.509095 29 C 11.978361 11.100992 8.854003 7.920746 7.523687 30 C 10.614373 9.797952 7.527552 6.552801 6.198334 31 C 14.300184 13.511609 11.214419 10.236630 9.864614 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054568 4.431673 34 H 5.195887 5.483391 4.174777 2.766820 2.218762 35 H 7.461604 6.923775 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267813 9.315379 7.002116 5.728811 5.881810 38 H 11.217758 11.003846 8.617479 7.404308 7.351743 39 H 13.433024 13.014274 10.620001 9.482268 9.289085 40 H 12.408875 11.374625 9.222723 8.393187 7.925135 41 H 9.943200 8.982203 6.796773 5.918966 5.502749 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639135 3.742176 4.081580 3.659907 2.647774 22 C 3.118968 4.178465 4.709152 4.631646 3.880467 23 C 4.785137 5.668900 6.416717 6.694773 6.158035 24 C 4.863323 5.629855 6.078390 6.235089 5.775628 25 C 6.109161 6.702007 6.964775 7.140310 6.829947 26 C 7.157699 7.722955 8.095713 8.395584 8.120349 27 C 8.362822 8.826845 9.066995 9.361589 9.176825 28 C 8.660536 9.039439 9.057589 9.244991 9.132633 29 C 7.824188 8.191467 8.068135 8.127099 8.012994 30 C 6.522426 6.990645 6.963861 6.999220 6.783732 31 C 10.020193 10.327472 10.262279 10.451569 10.408366 32 H 5.667117 6.319749 7.009586 6.635765 5.801748 33 H 5.513834 6.104635 5.988971 4.901063 3.914424 34 H 1.081342 2.107930 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396282 4.401358 3.723678 2.718979 37 H 5.620593 6.454103 7.289133 7.668449 7.171265 38 H 7.193167 7.819287 8.373675 8.754108 8.428548 39 H 9.210374 9.666799 9.977694 10.339372 10.163855 40 H 8.327911 8.616971 8.316915 8.281137 8.233470 41 H 5.995879 6.453252 6.283488 6.169640 5.937943 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702906 4.228453 32 H 6.332616 7.343034 9.050655 9.479272 10.912341 33 H 5.011422 6.459033 8.787385 8.609847 9.786634 34 H 2.953469 3.075182 4.323904 4.700244 6.035561 35 H 4.926036 5.369083 6.841647 6.420004 7.126910 36 H 1.084759 2.125342 4.475127 3.907337 4.938960 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206993 7.351034 43 H 3.057451 4.072793 6.035226 6.085978 7.359052 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248398 13.644703 12.777362 11.402825 33 H 11.074526 12.194877 12.175693 11.024124 9.776400 34 H 6.941777 8.218887 8.687054 7.990332 6.669830 35 H 8.193533 9.051940 8.975088 8.017500 7.039212 36 H 6.269780 7.328698 7.303779 6.204586 4.915538 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631303 9.739453 9.746838 8.640127 7.374320 43 H 8.484751 9.690238 9.914071 8.977477 7.664006 31 32 33 34 35 31 C 0.000000 32 H 15.055511 0.000000 33 H 13.462518 4.166214 0.000000 34 H 10.077521 5.610825 6.084718 0.000000 35 H 10.094159 8.033222 6.981921 4.187721 0.000000 36 H 8.617828 6.902242 4.883701 3.962513 5.180001 37 H 6.628637 9.736496 9.759992 5.033677 7.658879 38 H 4.579181 11.773217 11.295938 6.817613 8.522566 39 H 2.673493 14.053229 13.177074 8.986836 9.937798 40 H 2.673744 13.256427 11.197336 8.613226 8.210639 41 H 4.593721 10.783833 8.886286 6.289831 6.408530 42 H 11.049274 5.198523 2.576441 4.789095 6.246652 43 H 11.269293 4.796671 3.546155 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633197 2.243272 0.000000 39 H 8.332290 4.693942 2.450941 0.000000 40 H 6.513236 6.336644 4.950816 4.297747 0.000000 41 H 4.096843 4.789742 4.289799 4.949459 2.475537 42 H 2.495793 7.477381 8.881640 10.716324 8.886673 43 H 3.193495 6.906275 8.548537 10.574672 9.391776 41 42 43 41 H 0.000000 42 H 6.535970 0.000000 43 H 7.008021 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200908 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3193537786 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1482. 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 3.44D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2202 167. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001025 0.000000067 -0.000000489 2 9 0.000000655 0.000001950 -0.000000442 3 9 0.000001331 -0.000000154 0.000000657 4 8 -0.000000475 -0.000000047 -0.000000221 5 1 -0.000000429 0.000000048 -0.000000193 6 7 0.000000866 -0.000000188 0.000000409 7 7 0.000000051 -0.000000113 0.000000073 8 7 0.000000386 -0.000000477 0.000000348 9 7 -0.000000303 -0.000000217 0.000000008 10 7 -0.000000607 -0.000000533 -0.000000163 11 6 0.000000308 -0.000000028 0.000000190 12 6 0.000000903 -0.000000518 0.000000650 13 6 0.000000249 -0.000000702 0.000000363 14 6 0.000000060 -0.000000232 0.000000076 15 6 0.000000578 0.000000291 0.000000128 16 6 0.000000311 0.000000891 -0.000000204 17 6 0.000000670 0.000001402 -0.000000228 18 6 0.000001351 0.000001287 0.000000124 19 6 0.000001517 0.000000710 0.000000408 20 6 0.000001147 0.000000366 0.000000357 21 6 0.000000128 -0.000000247 0.000000169 22 6 -0.000000348 -0.000000141 -0.000000088 23 6 -0.000001164 0.000000104 -0.000000556 24 6 -0.000000728 -0.000000120 -0.000000303 25 6 -0.000000712 -0.000000194 -0.000000250 26 6 -0.000001141 -0.000000082 -0.000000514 27 6 -0.000001146 -0.000000201 -0.000000458 28 6 -0.000000662 -0.000000377 -0.000000203 29 6 -0.000000201 -0.000000426 0.000000053 30 6 -0.000000247 -0.000000411 0.000000025 31 6 -0.000000666 -0.000000368 0.000000038 32 1 0.000000156 0.000000263 -0.000000040 33 1 0.000001255 -0.000000705 0.000000835 34 1 -0.000000118 0.000000913 -0.000000416 35 1 0.000001558 0.000001586 0.000000097 36 1 0.000000383 -0.000000558 0.000000391 37 1 -0.000001589 0.000000203 -0.000000800 38 1 -0.000001549 0.000000065 -0.000000719 39 1 -0.000001508 -0.000000076 -0.000000639 40 1 0.000000166 -0.000000605 0.000000320 41 1 0.000000121 -0.000000465 0.000000238 42 1 0.000000607 -0.000000896 0.000000618 43 1 -0.000000140 -0.000001066 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001950 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 0.000000166 RMS 0.000000037 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 27 95 DE= 4.09D-12 DEPred=-7.76D-12 R=-5.27D-01 Trust test=-5.27D-01 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -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 --- 0.00051 0.00143 0.00234 0.00391 0.00954 Eigenvalues --- 0.01244 0.01537 0.01564 0.01627 0.01823 Eigenvalues --- 0.01871 0.01962 0.01985 0.02032 0.02116 Eigenvalues --- 0.02137 0.02156 0.02172 0.02188 0.02216 Eigenvalues --- 0.02231 0.02237 0.02250 0.02297 0.02441 Eigenvalues --- 0.02456 0.02536 0.02592 0.02641 0.02845 Eigenvalues --- 0.03148 0.03793 0.04102 0.05308 0.05607 Eigenvalues --- 0.05776 0.05889 0.06542 0.06750 0.07538 Eigenvalues --- 0.07841 0.08605 0.09208 0.10211 0.12688 Eigenvalues --- 0.13156 0.14273 0.15840 0.15902 0.15947 Eigenvalues --- 0.15999 0.16007 0.16021 0.16035 0.16140 Eigenvalues --- 0.16784 0.17775 0.19755 0.20567 0.21244 Eigenvalues --- 0.22023 0.22522 0.22863 0.22912 0.24018 Eigenvalues --- 0.24269 0.24344 0.24457 0.24769 0.25001 Eigenvalues --- 0.25302 0.25901 0.26168 0.27311 0.28291 Eigenvalues --- 0.29452 0.29950 0.31139 0.31923 0.32460 Eigenvalues --- 0.33245 0.34288 0.34489 0.35040 0.35104 Eigenvalues --- 0.35310 0.35361 0.35418 0.35476 0.35481 Eigenvalues --- 0.35536 0.35651 0.35791 0.35850 0.35994 Eigenvalues --- 0.36022 0.36282 0.36917 0.40800 0.42440 Eigenvalues --- 0.42774 0.43795 0.44535 0.46053 0.46579 Eigenvalues --- 0.46972 0.48121 0.48394 0.49661 0.49958 Eigenvalues --- 0.51159 0.51940 0.52112 0.53147 0.53637 Eigenvalues --- 0.54759 0.56437 0.57336 0.59458 0.60911 Eigenvalues --- 0.65023 0.67890 1.38065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.22273322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54923 0.45077 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 -0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 -0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 -0.00000 0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 -0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02772 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25165 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 0.00000 0.00000 0.00000 -1.97487 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31372 0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09334 0.00000 0.00000 0.00001 0.00001 -0.09333 D76 3.02133 0.00000 0.00000 0.00001 0.00001 3.02134 D77 1.24513 0.00000 0.00000 0.00001 0.00001 1.24514 D78 -1.92338 0.00000 0.00000 0.00001 0.00001 -1.92338 D79 -2.68966 0.00000 0.00000 0.00001 0.00001 -2.68966 D80 0.42500 0.00000 0.00000 0.00001 0.00001 0.42501 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 0.00000 -0.00000 0.00000 3.14028 D84 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13933 0.00000 0.00000 -0.00000 -0.00000 -3.13933 D86 0.00225 0.00000 0.00000 -0.00000 0.00000 0.00225 D87 0.00171 0.00000 0.00000 -0.00000 0.00000 0.00171 D88 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D91 0.00021 -0.00000 0.00000 -0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 0.00000 0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 0.00000 0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 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 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.138173D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728860 5.277927 7.316790 2 9 0 -1.125670 7.880305 3.771381 3 9 0 3.832358 9.717973 3.954471 4 8 0 3.138751 5.678177 4.877469 5 1 0 3.377170 5.429821 3.958307 6 7 0 5.322737 7.403092 0.970478 7 7 0 4.498324 5.999975 2.520854 8 7 0 4.998406 7.112431 3.111060 9 7 0 2.015989 7.547906 8.471430 10 7 0 -0.444561 9.372467 15.439498 11 6 0 4.713140 6.224591 1.238923 12 6 0 5.480124 7.934856 2.169656 13 6 0 4.933348 7.261400 4.555585 14 6 0 3.529279 6.988485 5.058572 15 6 0 2.380147 8.044999 4.919170 16 6 0 1.043547 7.521090 4.564360 17 6 0 0.089432 8.349158 4.105274 18 6 0 0.282134 9.779891 4.196188 19 6 0 1.557715 10.217348 4.183372 20 6 0 2.589035 9.396519 4.382473 21 6 0 3.037546 7.616462 6.290600 22 6 0 2.288298 6.928976 7.362206 23 6 0 1.086630 5.483346 8.893709 24 6 0 1.331612 6.744129 9.356562 25 6 0 0.942204 7.293466 10.668428 26 6 0 0.248417 6.521611 11.607182 27 6 0 -0.110389 7.050914 12.833821 28 6 0 0.222765 8.373319 13.143677 29 6 0 0.915646 9.154595 12.215046 30 6 0 1.269337 8.614584 10.990491 31 6 0 -0.146563 8.926236 14.413888 32 1 0 4.420062 5.514102 0.479338 33 1 0 5.925475 8.891638 2.398536 34 1 0 0.837039 6.467187 4.690628 35 1 0 -0.579600 10.399866 4.437299 36 1 0 3.644151 8.421701 6.691003 37 1 0 0.576004 4.668834 9.384847 38 1 0 -0.017426 5.494986 11.384243 39 1 0 -0.647642 6.444911 13.553939 40 1 0 1.173679 10.179457 12.455494 41 1 0 1.805961 9.213384 10.265699 42 1 0 5.276782 8.258772 4.810326 43 1 0 5.594750 6.525112 5.018724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243152 0.000000 3 F 5.953479 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744249 5.129851 4.312245 0.981520 0.000000 6 N 7.596575 7.046612 4.060063 4.796843 4.075065 7 N 5.585006 6.060426 4.040084 2.739640 1.910061 8 N 5.634137 6.207250 2.976551 2.938640 2.485439 9 N 2.562897 5.663124 5.330226 4.203931 5.167918 10 N 9.352401 11.782844 12.260394 11.749228 12.726658 11 C 6.836853 6.576202 4.511506 4.002035 3.132335 12 C 6.901033 6.797427 3.013338 4.231653 3.727854 13 C 4.671955 6.140824 2.758309 2.414702 2.476512 14 C 3.356646 4.911289 2.959899 1.379209 1.913936 15 C 3.718796 3.692600 2.416279 2.485773 2.959132 16 C 3.616256 2.337382 3.602184 2.807889 3.191629 17 C 4.736457 1.344537 3.988220 4.126593 4.399243 18 C 5.665585 2.402249 3.558983 5.044647 5.344057 19 C 5.851964 3.582187 2.340037 4.856492 5.126546 20 C 5.129613 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873237 3.241230 2.400861 3.215016 22 C 1.743846 5.045218 4.666400 2.908898 3.875517 23 C 1.715031 6.072720 7.061669 4.514349 5.441289 24 C 2.543270 6.206720 6.654327 4.946138 5.920546 25 C 3.989323 7.224247 7.701198 6.400717 7.377530 26 C 4.705945 8.070560 9.034675 7.372547 8.335849 27 C 6.079799 9.156774 10.074786 8.703152 9.672939 28 C 6.767746 9.481628 9.963873 9.170439 10.148175 29 C 6.299427 8.779879 8.778480 8.418296 9.386521 30 C 4.984027 7.641386 7.569157 7.034646 8.002330 31 C 8.197326 10.738509 11.218648 10.596530 11.574142 32 H 7.351809 6.869615 5.485843 4.583910 3.632899 33 H 7.406734 7.254387 2.735854 4.923136 4.572846 34 H 3.017683 2.587305 4.481236 2.440353 2.839839 35 H 6.313060 2.662673 4.490376 6.026129 6.370777 36 H 3.734068 5.618584 3.033867 3.327350 4.060819 37 H 2.444776 6.687320 8.098558 5.282319 6.154101 38 H 4.431794 8.054416 9.373152 7.234163 8.165295 39 H 6.775813 9.898854 11.087521 9.497673 10.454935 40 H 7.123166 9.272913 8.919021 9.030476 9.980811 41 H 4.918316 7.248981 6.647743 6.580808 7.521119 42 H 5.268354 6.497233 2.224436 3.351889 3.512467 43 H 4.667085 6.968246 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198771 6.630794 6.149636 0.000000 10 N 15.700086 14.237176 13.664700 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201551 14.603334 13 C 3.608974 2.433222 1.453643 4.891514 12.322259 14 C 4.483403 2.890711 2.442641 3.774997 11.368307 15 C 4.966190 3.797462 3.315754 3.605311 10.973534 16 C 5.589398 4.292457 4.233201 4.026358 11.131518 17 C 6.173286 5.240933 5.159068 4.839106 11.392846 18 C 6.439104 5.905148 5.525945 5.125008 11.274134 19 C 5.693690 5.403459 4.756964 5.071822 11.464001 20 C 4.805058 4.318277 3.555083 4.523862 11.465649 21 C 5.794076 4.354065 3.769415 2.409212 9.945400 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247058 7.169026 2.303136 7.766413 24 C 9.310731 7.570253 7.251711 1.377638 6.860398 25 C 10.641960 8.983433 8.579007 2.458567 5.385952 26 C 11.818003 10.044658 9.751694 3.743064 4.826412 27 C 13.053038 11.344690 10.983426 4.878415 3.505829 28 C 13.233965 11.694338 11.182575 5.072164 2.591219 29 C 12.203709 10.805765 10.184396 4.219818 3.506383 30 C 10.876508 9.433838 8.845782 2.835659 4.827576 31 C 14.593096 13.098939 12.550478 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197467 33 H 2.149049 3.226985 2.129020 7.346410 14.521544 34 H 5.902281 4.281497 4.497594 4.105160 11.208093 35 H 7.472421 6.986924 6.609106 5.580768 11.050890 36 H 6.048109 4.897398 4.045267 2.565999 9.703489 37 H 10.040381 8.016915 8.055384 3.346183 7.734631 38 H 11.857686 9.960255 9.809192 4.102894 5.626935 39 H 13.960911 12.182278 11.890213 5.843237 3.488146 40 H 12.523118 11.279113 10.552423 4.848434 3.489157 41 H 10.101782 8.806670 8.111384 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953967 12.122434 43 H 4.151281 2.777998 2.083207 5.076891 12.376318 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722389 4.145096 2.695377 1.567214 0.000000 16 C 5.119116 5.058560 3.898470 2.589745 1.478807 17 C 5.840242 5.742633 4.984930 3.820047 2.449963 18 C 6.404638 5.876231 5.301486 4.368021 2.816774 19 C 5.879505 4.964888 4.502340 3.883116 2.436574 20 C 4.945184 3.923189 3.175611 2.672040 1.469110 21 C 5.501305 4.801015 2.594303 1.467668 1.580075 22 C 6.623489 6.177551 3.870907 2.617309 2.687447 23 C 8.502750 8.397952 6.064490 4.789599 4.902266 24 C 8.809126 8.383294 6.024073 4.833443 4.741533 25 C 10.211660 9.655736 7.300487 6.185181 5.973814 26 C 11.292597 10.882781 8.498287 7.339368 7.182930 27 C 12.585344 12.073095 9.696019 8.585196 8.356595 28 C 12.903629 12.176257 9.858056 8.844192 8.509090 29 C 11.978362 11.100995 8.854008 7.920747 7.523681 30 C 10.614373 9.797954 7.527556 6.552802 6.198328 31 C 14.300184 13.511612 11.214424 10.236631 9.864609 32 H 1.080583 3.137030 4.464561 4.892513 5.502617 33 H 3.150809 1.079886 2.880078 4.054569 4.431674 34 H 5.195891 5.483393 4.174777 2.766820 2.218762 35 H 7.461610 6.923781 6.344805 5.376466 3.812834 36 H 5.974546 4.904121 2.751061 2.175347 2.208846 37 H 9.267812 9.315379 7.002115 5.728811 5.881811 38 H 11.217758 11.003847 8.617479 7.404308 7.351741 39 H 13.433024 13.014276 10.620004 9.482268 9.289081 40 H 12.408876 11.374629 9.222729 8.393188 7.925128 41 H 9.943201 8.982206 6.796778 5.918967 5.502743 42 H 4.148554 2.668222 1.085169 2.174632 2.906551 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639134 3.742174 4.081578 3.659906 2.647775 22 C 3.118966 4.178461 4.709148 4.631644 3.880467 23 C 4.785136 5.668897 6.416714 6.694772 6.158036 24 C 4.863317 5.629845 6.078381 6.235084 5.775626 25 C 6.109151 6.701992 6.964761 7.140301 6.829943 26 C 7.157690 7.722941 8.095699 8.395575 8.120346 27 C 8.362812 8.826828 9.066978 9.361578 9.176821 28 C 8.660523 9.039419 9.057567 9.244977 9.132627 29 C 7.824174 8.191445 8.068111 8.127084 8.012987 30 C 6.522414 6.990626 6.963840 6.999207 6.783726 31 C 10.020179 10.327450 10.262255 10.451554 10.408360 32 H 5.667120 6.319756 7.009592 6.635768 5.801748 33 H 5.513838 6.104641 5.988977 4.901068 3.914427 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396281 4.401356 3.723677 2.718980 37 H 5.620592 6.454102 7.289132 7.668449 7.171266 38 H 7.193161 7.819278 8.373666 8.754103 8.428546 39 H 9.210365 9.666784 9.977679 10.339362 10.163851 40 H 8.327896 8.616946 8.316889 8.281119 8.233462 41 H 5.995865 6.453231 6.283465 6.169625 5.937937 42 H 4.304062 5.235826 5.257136 4.249770 2.949833 43 H 4.681011 5.871121 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332616 7.343035 9.050655 9.479272 10.912341 33 H 5.011423 6.459034 8.787386 8.609848 9.786636 34 H 2.953468 3.075180 4.323902 4.700238 6.035552 35 H 4.926033 5.369078 6.841644 6.419992 7.126891 36 H 1.084759 2.125342 4.475127 3.907338 4.938962 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206994 7.351037 43 H 3.057451 4.072793 6.035225 6.085980 7.359056 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248397 13.644702 12.777361 11.402824 33 H 11.074528 12.194879 12.175697 11.024128 9.776404 34 H 6.941768 8.218877 8.687042 7.990320 6.669818 35 H 8.193515 9.051918 8.975060 8.017469 7.039185 36 H 6.269782 7.328700 7.303782 6.204589 4.915542 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631306 9.739457 9.746843 8.640132 7.374325 43 H 8.484755 9.690244 9.914078 8.977485 7.664013 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462522 4.166214 0.000000 34 H 10.077508 5.610828 6.084721 0.000000 35 H 10.094128 8.033229 6.981927 4.187721 0.000000 36 H 8.617831 6.902242 4.883702 3.962512 5.179998 37 H 6.628637 9.736495 9.759992 5.033677 7.658876 38 H 4.579181 11.773216 11.295939 6.817607 8.522554 39 H 2.673493 14.053228 13.177077 8.986827 9.937778 40 H 2.673744 13.256426 11.197341 8.613212 8.210604 41 H 4.593721 10.783833 8.886290 6.289819 6.408501 42 H 11.049279 5.198523 2.576441 4.789095 6.246651 43 H 11.269302 4.796671 3.546153 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633198 2.243272 0.000000 39 H 8.332291 4.693942 2.450941 0.000000 40 H 6.513240 6.336644 4.950816 4.297747 0.000000 41 H 4.096847 4.789742 4.289799 4.949459 2.475537 42 H 2.495792 7.477380 8.881641 10.716327 8.886680 43 H 3.193494 6.906273 8.548539 10.574677 9.391786 41 42 43 41 H 0.000000 42 H 6.535975 0.000000 43 H 7.008029 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200911 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3195496432 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000006 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2019 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1162 218. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 2 cycles NFock= 2 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 -0.000001101 0.000000054 -0.000000520 2 9 0.000000735 0.000001951 -0.000000464 3 9 0.000001341 -0.000000160 0.000000708 4 8 -0.000000480 -0.000000049 -0.000000199 5 1 -0.000000423 0.000000056 -0.000000204 6 7 0.000000883 -0.000000197 0.000000402 7 7 0.000000094 -0.000000093 0.000000092 8 7 0.000000368 -0.000000521 0.000000329 9 7 -0.000000237 -0.000000259 0.000000120 10 7 -0.000000555 -0.000000540 -0.000000131 11 6 0.000000332 -0.000000050 0.000000197 12 6 0.000000844 -0.000000468 0.000000671 13 6 0.000000245 -0.000000704 0.000000316 14 6 0.000000151 -0.000000245 0.000000105 15 6 0.000000563 0.000000311 0.000000159 16 6 0.000000288 0.000000860 -0.000000183 17 6 0.000000559 0.000001487 -0.000000260 18 6 0.000001413 0.000001246 0.000000076 19 6 0.000001497 0.000000634 0.000000408 20 6 0.000001124 0.000000450 0.000000373 21 6 0.000000132 -0.000000234 0.000000126 22 6 -0.000000375 -0.000000138 -0.000000083 23 6 -0.000001207 0.000000140 -0.000000546 24 6 -0.000000709 -0.000000107 -0.000000345 25 6 -0.000000729 -0.000000202 -0.000000258 26 6 -0.000001174 -0.000000053 -0.000000559 27 6 -0.000001191 -0.000000297 -0.000000499 28 6 -0.000000619 -0.000000389 -0.000000241 29 6 -0.000000103 -0.000000403 0.000000005 30 6 -0.000000227 -0.000000435 0.000000020 31 6 -0.000000741 -0.000000320 0.000000134 32 1 0.000000172 0.000000249 -0.000000038 33 1 0.000001251 -0.000000698 0.000000829 34 1 -0.000000119 0.000000881 -0.000000405 35 1 0.000001547 0.000001583 0.000000058 36 1 0.000000373 -0.000000547 0.000000390 37 1 -0.000001589 0.000000216 -0.000000814 38 1 -0.000001586 0.000000092 -0.000000726 39 1 -0.000001534 -0.000000065 -0.000000632 40 1 0.000000205 -0.000000608 0.000000353 41 1 0.000000134 -0.000000477 0.000000260 42 1 0.000000606 -0.000000891 0.000000623 43 1 -0.000000158 -0.000001059 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 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 0.000000223 RMS 0.000000055 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 27 96 DE= 1.18D-11 DEPred=-5.14D-12 R=-2.30D+00 Trust test=-2.30D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -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 --- 0.00050 0.00183 0.00314 0.00437 0.00950 Eigenvalues --- 0.01222 0.01516 0.01540 0.01587 0.01824 Eigenvalues --- 0.01871 0.01961 0.01985 0.02040 0.02116 Eigenvalues --- 0.02140 0.02163 0.02173 0.02188 0.02216 Eigenvalues --- 0.02232 0.02238 0.02255 0.02297 0.02427 Eigenvalues --- 0.02443 0.02537 0.02596 0.02643 0.02862 Eigenvalues --- 0.03192 0.03820 0.04048 0.05276 0.05625 Eigenvalues --- 0.05770 0.05900 0.06554 0.06755 0.07531 Eigenvalues --- 0.07768 0.08470 0.09197 0.10171 0.12536 Eigenvalues --- 0.12992 0.14210 0.15731 0.15889 0.15946 Eigenvalues --- 0.15988 0.16003 0.16008 0.16022 0.16122 Eigenvalues --- 0.16613 0.17856 0.19516 0.20557 0.21272 Eigenvalues --- 0.21984 0.22314 0.22882 0.22911 0.24008 Eigenvalues --- 0.24203 0.24334 0.24354 0.24661 0.24997 Eigenvalues --- 0.25288 0.25862 0.26155 0.27027 0.28023 Eigenvalues --- 0.29236 0.29948 0.30727 0.31891 0.32478 Eigenvalues --- 0.33236 0.34245 0.34397 0.35018 0.35106 Eigenvalues --- 0.35296 0.35362 0.35422 0.35459 0.35475 Eigenvalues --- 0.35527 0.35629 0.35776 0.35844 0.35989 Eigenvalues --- 0.36010 0.36286 0.36935 0.40748 0.42309 Eigenvalues --- 0.42774 0.43675 0.43965 0.46056 0.46492 Eigenvalues --- 0.46973 0.48130 0.48417 0.49149 0.49934 Eigenvalues --- 0.51153 0.51281 0.52060 0.53052 0.53614 Eigenvalues --- 0.54523 0.56427 0.57239 0.59343 0.60817 Eigenvalues --- 0.65053 0.67923 1.31944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-6.82512611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82084 0.17916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 -0.00000 0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 -0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 -0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08084 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 0.00000 -0.00000 -0.00000 -0.00000 2.11431 A43 2.10717 -0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 -0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 -0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12967 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00001 -0.00001 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00001 -0.00001 -3.02773 D22 1.18529 -0.00000 -0.00000 -0.00001 -0.00001 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00001 -0.00001 2.25164 D24 0.09529 -0.00000 -0.00000 -0.00001 -0.00001 0.09528 D25 -1.97487 -0.00000 -0.00000 -0.00001 -0.00001 -1.97489 D26 -0.00793 0.00000 -0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85794 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 -0.00000 -0.00000 -0.00001 -0.03863 D40 -2.56382 0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 -0.00001 -0.00001 2.45077 D42 -0.07442 0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36107 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00001 0.00001 -2.85491 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00001 0.00001 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00001 -0.00001 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00001 -0.00001 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51651 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49313 D57 1.19642 -0.00000 -0.00000 -0.00001 -0.00001 1.19641 D58 -2.07713 -0.00000 -0.00000 -0.00001 -0.00001 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 -0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84762 0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25823 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09333 -0.00000 -0.00000 -0.00003 -0.00003 -0.09336 D76 3.02134 -0.00000 -0.00000 -0.00003 -0.00003 3.02131 D77 1.24514 -0.00000 -0.00000 -0.00002 -0.00003 1.24512 D78 -1.92338 -0.00000 -0.00000 -0.00002 -0.00002 -1.92340 D79 -2.68966 -0.00000 -0.00000 -0.00002 -0.00003 -2.68968 D80 0.42501 -0.00000 -0.00000 -0.00002 -0.00002 0.42499 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13933 0.00000 0.00000 0.00000 0.00000 -3.13933 D86 0.00225 -0.00000 -0.00000 0.00000 0.00000 0.00226 D87 0.00171 -0.00000 -0.00000 0.00000 0.00000 0.00172 D88 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13988 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D91 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000131 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.076631D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728811 5.277945 7.316775 2 9 0 -1.125664 7.880282 3.771318 3 9 0 3.832352 9.717980 3.954481 4 8 0 3.138749 5.678181 4.877476 5 1 0 3.377179 5.429822 3.958318 6 7 0 5.322751 7.403092 0.970495 7 7 0 4.498347 5.999972 2.520872 8 7 0 4.998413 7.112435 3.111077 9 7 0 2.015976 7.547911 8.471431 10 7 0 -0.444499 9.372447 15.439532 11 6 0 4.713167 6.224586 1.238942 12 6 0 5.480127 7.934863 2.169671 13 6 0 4.933344 7.261410 4.555601 14 6 0 3.529271 6.988492 5.058576 15 6 0 2.380135 8.045000 4.919159 16 6 0 1.043543 7.521082 4.564333 17 6 0 0.089430 8.349143 4.105228 18 6 0 0.282123 9.779878 4.196137 19 6 0 1.557702 10.217342 4.183340 20 6 0 2.589023 9.396520 4.382461 21 6 0 3.037523 7.616472 6.290597 22 6 0 2.288272 6.928986 7.362201 23 6 0 1.086590 5.483361 8.893698 24 6 0 1.331592 6.744137 9.356560 25 6 0 0.942200 7.293468 10.668433 26 6 0 0.248411 6.521614 11.607186 27 6 0 -0.110379 7.050912 12.833832 28 6 0 0.222795 8.373310 13.143697 29 6 0 0.915678 9.154585 12.215066 30 6 0 1.269351 8.614580 10.990504 31 6 0 -0.146515 8.926221 14.413915 32 1 0 4.420101 5.514090 0.479358 33 1 0 5.925465 8.891650 2.398551 34 1 0 0.837038 6.467179 4.690603 35 1 0 -0.579618 10.399849 4.437230 36 1 0 3.644120 8.421715 6.691002 37 1 0 0.575955 4.668852 9.384832 38 1 0 -0.017446 5.494994 11.384241 39 1 0 -0.647633 6.444910 13.553950 40 1 0 1.173725 10.179442 12.455520 41 1 0 1.805978 9.213379 10.265712 42 1 0 5.276772 8.258784 4.810341 43 1 0 5.594744 6.525126 5.018747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243134 0.000000 3 F 5.953472 5.290804 0.000000 4 O 2.845751 4.925246 4.201545 0.000000 5 H 3.744251 5.129845 4.312250 0.981520 0.000000 6 N 7.596574 7.046586 4.060069 4.796841 4.075063 7 N 5.585010 6.060419 4.040095 2.739642 1.910063 8 N 5.634142 6.207240 2.976557 2.938639 2.485439 9 N 2.562897 5.663165 5.330222 4.203930 5.167917 10 N 9.352401 11.782944 12.260394 11.749226 12.726657 11 C 6.836854 6.576184 4.511517 4.002034 3.132335 12 C 6.901034 6.797405 3.013339 4.231651 3.727852 13 C 4.671964 6.140820 2.758308 2.414702 2.476512 14 C 3.356648 4.911287 2.959898 1.379209 1.913936 15 C 3.718787 3.692600 2.416279 2.485773 2.959133 16 C 3.616241 2.337382 3.602185 2.807888 3.191627 17 C 4.736441 1.344537 3.988221 4.126591 4.399240 18 C 5.665571 2.402249 3.558983 5.044646 5.344054 19 C 5.851952 3.582187 2.340037 4.856492 5.126546 20 C 5.129603 4.058494 1.353651 3.791211 4.066421 21 C 2.869578 4.873242 3.241223 2.400860 3.215016 22 C 1.743845 5.045231 4.666394 2.908898 3.875517 23 C 1.715031 6.072732 7.061663 4.514350 5.441290 24 C 2.543270 6.206759 6.654322 4.946137 5.920546 25 C 3.989323 7.224307 7.701194 6.400716 7.377529 26 C 4.705945 8.070619 9.034672 7.372546 8.335849 27 C 6.079799 9.156846 10.074784 8.703151 9.672939 28 C 6.767746 9.481714 9.963871 9.170437 10.148174 29 C 6.299427 8.779967 8.778478 8.418293 9.386519 30 C 4.984026 7.641462 7.569154 7.034643 8.002328 31 C 8.197326 10.738603 11.218647 10.596528 11.574141 32 H 7.351808 6.869598 5.485856 4.583910 3.632899 33 H 7.406733 7.254362 2.735847 4.923133 4.572843 34 H 3.017668 2.587304 4.481238 2.440352 2.839836 35 H 6.313045 2.662672 4.490376 6.026128 6.370775 36 H 3.734072 5.618589 3.033856 3.327350 4.060818 37 H 2.444776 6.687326 8.098551 5.282321 6.154103 38 H 4.431795 8.054462 9.373148 7.234164 8.165296 39 H 6.775813 9.898925 11.087519 9.497672 10.454935 40 H 7.123166 9.273009 8.919020 9.030472 9.980809 41 H 4.918315 7.249057 6.647741 6.580805 7.521116 42 H 5.268363 6.497231 2.224432 3.351889 3.512467 43 H 4.667100 6.968243 3.799080 2.601765 2.691059 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198767 6.630795 6.149632 0.000000 10 N 15.700082 14.237173 13.664690 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432671 12 C 1.321201 2.197963 1.339657 7.201545 14.603323 13 C 3.608974 2.433222 1.453643 4.891508 12.322242 14 C 4.483400 2.890713 2.442641 3.774996 11.368304 15 C 4.966184 3.797465 3.315753 3.605322 10.973555 16 C 5.589384 4.292456 4.233196 4.026384 11.131567 17 C 6.173266 5.240929 5.159060 4.839141 11.392923 18 C 6.439085 5.905146 5.525939 5.125042 11.274214 19 C 5.693678 5.403462 4.756962 5.071845 11.464054 20 C 4.805053 4.318283 3.555084 4.523872 11.465673 21 C 5.794073 4.354067 3.769415 2.409211 9.945399 22 C 7.091315 5.402404 5.044857 1.299078 8.870277 23 C 9.187360 7.247060 7.169028 2.303136 7.766413 24 C 9.310728 7.570254 7.251709 1.377638 6.860399 25 C 10.641957 8.983433 8.579002 2.458567 5.385952 26 C 11.818000 10.044658 9.751690 3.743064 4.826412 27 C 13.053034 11.344689 10.983420 4.878415 3.505829 28 C 13.233961 11.694335 11.182567 5.072164 2.591219 29 C 12.203705 10.805763 10.184387 4.219817 3.506384 30 C 10.876504 9.433836 8.845774 2.835658 4.827577 31 C 14.593092 13.098937 12.550469 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590081 16.197471 33 H 2.149049 3.226985 2.129020 7.346401 14.521529 34 H 5.902268 4.281495 4.497589 4.105185 11.208140 35 H 7.472400 6.986922 6.609100 5.580810 11.050994 36 H 6.048107 4.897400 4.045267 2.565992 9.703478 37 H 10.040379 8.016918 8.055386 3.346183 7.734632 38 H 11.857684 9.960256 9.809190 4.102894 5.626936 39 H 13.960908 12.182278 11.890208 5.843237 3.488146 40 H 12.523112 11.279110 10.552412 4.848433 3.489157 41 H 10.101777 8.806667 8.111376 2.457097 5.644322 42 H 3.934302 3.309055 2.068598 4.953960 12.122413 43 H 4.151283 2.777995 2.083207 5.076879 12.376286 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481911 2.538734 0.000000 14 C 4.071212 3.612095 1.516208 0.000000 15 C 4.722388 4.145089 2.695378 1.567215 0.000000 16 C 5.119108 5.058547 3.898468 2.589744 1.478807 17 C 5.840229 5.742614 4.984927 3.820047 2.449963 18 C 6.404628 5.876214 5.301485 4.368021 2.816774 19 C 5.879502 4.964875 4.502340 3.883117 2.436575 20 C 4.945186 3.923182 3.175612 2.672040 1.469110 21 C 5.501304 4.801011 2.594304 1.467668 1.580075 22 C 6.623489 6.177548 3.870907 2.617309 2.687448 23 C 8.502751 8.397950 6.064492 4.789600 4.902266 24 C 8.809126 8.383289 6.024068 4.833442 4.741541 25 C 10.211660 9.655730 7.300478 6.185179 5.973826 26 C 11.292597 10.882776 8.498279 7.339367 7.182942 27 C 12.585345 12.073088 9.696008 8.585194 8.356609 28 C 12.903629 12.176248 9.858042 8.844189 8.509108 29 C 11.978361 11.100985 8.853992 7.920744 7.523701 30 C 10.614373 9.797946 7.527542 6.552798 6.198346 31 C 14.300184 13.511602 11.214407 10.236628 9.864629 32 H 1.080583 3.137030 4.464560 4.892513 5.502618 33 H 3.150809 1.079886 2.880078 4.054564 4.431664 34 H 5.195882 5.483381 4.174775 2.766820 2.218763 35 H 7.461598 6.923763 6.344806 5.376468 3.812835 36 H 5.974546 4.904118 2.751062 2.175347 2.208846 37 H 9.267813 9.315378 7.002119 5.728812 5.881809 38 H 11.217758 11.003843 8.617475 7.404308 7.351749 39 H 13.433025 13.014269 10.619994 9.482267 9.289095 40 H 12.408875 11.374617 9.222710 8.393184 7.925150 41 H 9.943199 8.982196 6.796762 5.918963 5.502762 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892870 3.180838 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639137 3.742178 4.081582 3.659908 2.647774 22 C 3.118973 4.178472 4.709159 4.631650 3.880467 23 C 4.785140 5.668905 6.416720 6.694774 6.158034 24 C 4.863338 5.629876 6.078410 6.235101 5.775632 25 C 6.109183 6.702039 6.964807 7.140330 6.829956 26 C 7.157720 7.722986 8.095743 8.395602 8.120357 27 C 8.362848 8.826884 9.067033 9.361613 9.176837 28 C 8.660566 9.039485 9.057636 9.245022 9.132647 29 C 7.824219 8.191514 8.068185 8.127132 8.013010 30 C 6.522454 6.990687 6.963904 6.999249 6.783746 31 C 10.020226 10.327523 10.262331 10.451604 10.408382 32 H 5.667114 6.319745 7.009584 6.635766 5.801752 33 H 5.513822 6.104618 5.988955 4.901049 3.914414 34 H 1.081342 2.107930 3.395055 3.852324 3.427163 35 H 3.307281 2.182486 1.088617 2.160071 3.324148 36 H 3.478055 4.396285 4.401361 3.723679 2.718977 37 H 5.620593 6.454105 7.289134 7.668448 7.171262 38 H 7.193183 7.819312 8.373698 8.754122 8.428554 39 H 9.210399 9.666837 9.977731 10.339395 10.163866 40 H 8.327945 8.617023 8.316972 8.281175 8.233488 41 H 5.995907 6.453294 6.283533 6.169671 5.937958 42 H 4.304063 5.235826 5.257138 4.249772 2.949834 43 H 4.681010 5.871119 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447179 6.306977 5.211568 4.269197 2.794733 29 C 6.478222 5.512495 4.953644 3.762221 2.420028 30 C 5.119744 4.128439 3.772867 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228454 32 H 6.332616 7.343035 9.050655 9.479273 10.912343 33 H 5.011418 6.459029 8.787382 8.609841 9.786627 34 H 2.953471 3.075189 4.323908 4.700260 6.035583 35 H 4.926040 5.369091 6.841653 6.420028 7.126950 36 H 1.084759 2.125341 4.475127 3.907334 4.938955 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931727 6.144068 5.894688 4.629233 3.402371 41 H 4.457394 3.725779 4.038933 2.673716 2.143444 42 H 2.760065 4.148673 6.475679 6.206989 7.351027 43 H 3.057452 4.072792 6.035227 6.085971 7.359039 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248400 13.644706 12.777364 11.402827 33 H 11.074519 12.194869 12.175684 11.024113 9.776391 34 H 6.941798 8.218913 8.687084 7.990362 6.669856 35 H 8.193571 9.051989 8.975148 8.017564 7.039267 36 H 6.269776 7.328692 7.303772 6.204578 4.915531 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382027 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631297 9.739444 9.746827 8.640114 7.374309 43 H 8.484740 9.690223 9.914052 8.977456 7.663988 31 32 33 34 35 31 C 0.000000 32 H 15.055514 0.000000 33 H 13.462507 4.166214 0.000000 34 H 10.077553 5.610821 6.084707 0.000000 35 H 10.094226 8.033218 6.981904 4.187721 0.000000 36 H 8.617821 6.902243 4.883698 3.962515 5.180006 37 H 6.628637 9.736496 9.759990 5.033680 7.658880 38 H 4.579181 11.773218 11.295933 6.817630 8.522594 39 H 2.673493 14.053232 13.177067 8.986861 9.937845 40 H 2.673744 13.256430 11.197324 8.613257 8.210711 41 H 4.593722 10.783835 8.886276 6.289857 6.408587 42 H 11.049261 5.198523 2.576441 4.789095 6.246654 43 H 11.269272 4.796669 3.546159 4.769361 7.312619 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633194 2.243273 0.000000 39 H 8.332285 4.693942 2.450941 0.000000 40 H 6.513227 6.336644 4.950816 4.297747 0.000000 41 H 4.096834 4.789742 4.289798 4.949459 2.475537 42 H 2.495794 7.477383 8.881636 10.716316 8.886658 43 H 3.193496 6.906279 8.548529 10.574658 9.391753 41 42 43 41 H 0.000000 42 H 6.535958 0.000000 43 H 7.008002 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200900 0.0637569 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3187836023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000025 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3269 1785. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000964 0.000000145 -0.000000477 2 9 0.000000577 0.000001928 -0.000000457 3 9 0.000001217 -0.000000174 0.000000685 4 8 -0.000000460 -0.000000018 -0.000000221 5 1 -0.000000429 0.000000030 -0.000000200 6 7 0.000000857 -0.000000220 0.000000443 7 7 -0.000000005 -0.000000155 0.000000081 8 7 0.000000345 -0.000000449 0.000000315 9 7 -0.000000269 -0.000000222 -0.000000153 10 7 -0.000000628 -0.000000502 -0.000000124 11 6 0.000000349 0.000000023 0.000000155 12 6 0.000000956 -0.000000525 0.000000633 13 6 0.000000256 -0.000000709 0.000000463 14 6 -0.000000037 -0.000000248 0.000000103 15 6 0.000000530 0.000000418 0.000000039 16 6 0.000000381 0.000000892 -0.000000178 17 6 0.000000806 0.000001377 -0.000000185 18 6 0.000001251 0.000001187 0.000000109 19 6 0.000001604 0.000000828 0.000000384 20 6 0.000001253 0.000000201 0.000000374 21 6 0.000000093 -0.000000284 0.000000259 22 6 -0.000000288 -0.000000104 -0.000000148 23 6 -0.000001165 0.000000023 -0.000000547 24 6 -0.000000761 -0.000000127 -0.000000260 25 6 -0.000000713 -0.000000183 -0.000000230 26 6 -0.000001196 -0.000000095 -0.000000438 27 6 -0.000001125 -0.000000079 -0.000000449 28 6 -0.000000674 -0.000000358 -0.000000181 29 6 -0.000000245 -0.000000513 0.000000142 30 6 -0.000000219 -0.000000334 0.000000083 31 6 -0.000000597 -0.000000474 -0.000000156 32 1 0.000000159 0.000000280 -0.000000030 33 1 0.000001242 -0.000000717 0.000000819 34 1 -0.000000107 0.000000988 -0.000000421 35 1 0.000001546 0.000001628 0.000000117 36 1 0.000000366 -0.000000587 0.000000361 37 1 -0.000001611 0.000000182 -0.000000789 38 1 -0.000001576 0.000000060 -0.000000737 39 1 -0.000001520 -0.000000077 -0.000000670 40 1 0.000000182 -0.000000620 0.000000305 41 1 0.000000139 -0.000000464 0.000000241 42 1 0.000000604 -0.000000900 0.000000608 43 1 -0.000000123 -0.000001050 0.000000335 ------------------------------------------------------------------- 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 0.000000134 RMS 0.000000034 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 27 97 DE= 3.41D-11 DEPred=-2.08D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -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 --- 0.00063 0.00176 0.00222 0.00351 0.00948 Eigenvalues --- 0.01227 0.01525 0.01544 0.01591 0.01823 Eigenvalues --- 0.01871 0.01964 0.01983 0.02036 0.02116 Eigenvalues --- 0.02138 0.02163 0.02172 0.02188 0.02216 Eigenvalues --- 0.02232 0.02237 0.02252 0.02297 0.02434 Eigenvalues --- 0.02447 0.02536 0.02594 0.02643 0.02851 Eigenvalues --- 0.03158 0.03824 0.04133 0.05287 0.05610 Eigenvalues --- 0.05765 0.05886 0.06552 0.06751 0.07536 Eigenvalues --- 0.07805 0.08536 0.09193 0.10107 0.12537 Eigenvalues --- 0.13121 0.14272 0.15768 0.15896 0.15945 Eigenvalues --- 0.15997 0.16007 0.16014 0.16023 0.16130 Eigenvalues --- 0.16624 0.17781 0.19566 0.20552 0.21256 Eigenvalues --- 0.22008 0.22427 0.22861 0.22909 0.24004 Eigenvalues --- 0.24201 0.24342 0.24386 0.24705 0.24997 Eigenvalues --- 0.25306 0.25866 0.26188 0.27207 0.28173 Eigenvalues --- 0.29275 0.29970 0.31060 0.31842 0.32444 Eigenvalues --- 0.33247 0.34263 0.34419 0.35038 0.35111 Eigenvalues --- 0.35301 0.35365 0.35416 0.35465 0.35476 Eigenvalues --- 0.35534 0.35633 0.35787 0.35847 0.35993 Eigenvalues --- 0.36031 0.36281 0.36888 0.40788 0.42436 Eigenvalues --- 0.42773 0.43584 0.44123 0.46053 0.46521 Eigenvalues --- 0.46970 0.48087 0.48334 0.49401 0.49976 Eigenvalues --- 0.51150 0.51664 0.52102 0.53090 0.53582 Eigenvalues --- 0.54652 0.56429 0.57210 0.59387 0.60845 Eigenvalues --- 0.65039 0.67811 1.34274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.35132961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63793 0.36207 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 -0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 -0.00000 0.00000 -0.00000 2.96161 R22 2.77349 0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 -0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 0.00000 -0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 0.00000 2.15126 A28 1.94635 0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08084 -0.00000 -0.00000 0.00000 -0.00000 2.08084 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 0.00000 2.10770 A35 2.07249 0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 0.00000 2.05395 A42 2.11431 -0.00000 0.00000 -0.00000 0.00000 2.11431 A43 2.10718 0.00000 -0.00000 0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 0.00000 2.02652 A46 2.14696 0.00000 -0.00000 0.00000 -0.00000 2.14696 A47 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12967 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 0.00000 0.00000 -3.02773 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 0.00000 0.00000 0.00001 2.25164 D24 0.09528 0.00000 0.00000 0.00000 0.00001 0.09529 D25 -1.97489 0.00000 0.00000 0.00000 0.00001 -1.97488 D26 -0.00793 -0.00000 -0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 0.00000 0.00000 -3.12562 D28 0.00156 0.00000 0.00000 -0.00000 0.00000 0.00156 D29 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D30 1.14929 0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 0.00000 0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 -0.00000 2.67303 D45 -2.36107 0.00000 -0.00000 0.00000 -0.00000 -2.36107 D46 0.21177 0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85491 -0.00000 -0.00000 0.00000 -0.00000 -2.85491 D48 0.30109 -0.00000 -0.00000 0.00000 -0.00000 0.30109 D49 -0.25974 -0.00000 -0.00000 0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 -0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 -0.00000 0.00000 3.04466 D55 -2.51651 0.00000 0.00000 -0.00000 0.00000 -2.51650 D56 0.49313 0.00000 0.00000 -0.00000 0.00000 0.49314 D57 1.19641 0.00000 0.00000 -0.00000 0.00000 1.19641 D58 -2.07713 0.00000 0.00000 -0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 -0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 0.00000 -2.56588 D61 2.31372 0.00000 -0.00000 0.00000 0.00000 2.31373 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 -0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 0.00000 -2.47831 D71 -0.25823 -0.00000 -0.00000 0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 0.00000 -0.00000 2.69314 D73 2.76420 0.00000 -0.00000 0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 0.00000 -0.00000 -0.24084 D75 -0.09336 0.00000 0.00001 -0.00000 0.00001 -0.09335 D76 3.02131 0.00000 0.00001 -0.00000 0.00001 3.02132 D77 1.24512 0.00000 0.00001 -0.00000 0.00001 1.24512 D78 -1.92340 0.00000 0.00001 -0.00000 0.00001 -1.92339 D79 -2.68968 0.00000 0.00001 -0.00000 0.00001 -2.68967 D80 0.42499 0.00000 0.00001 -0.00000 0.00001 0.42499 D81 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 0.00000 0.00000 -0.00079 D85 -3.13933 0.00000 -0.00000 0.00000 -0.00000 -3.13933 D86 0.00226 0.00000 -0.00000 0.00000 -0.00000 0.00225 D87 0.00172 0.00000 -0.00000 0.00000 -0.00000 0.00172 D88 -3.13988 0.00000 -0.00000 0.00000 -0.00000 -3.13988 D89 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D91 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 -0.00000 0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D103 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D105 0.00016 0.00000 0.00000 -0.00000 0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 -0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000009 0.000004 NO Predicted change in Energy=-6.067257D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728828 5.277939 7.316781 2 9 0 -1.125665 7.880289 3.771337 3 9 0 3.832355 9.717977 3.954478 4 8 0 3.138749 5.678180 4.877474 5 1 0 3.377174 5.429822 3.958315 6 7 0 5.322748 7.403092 0.970490 7 7 0 4.498337 5.999974 2.520866 8 7 0 4.998410 7.112434 3.111071 9 7 0 2.015980 7.547910 8.471431 10 7 0 -0.444519 9.372454 15.439522 11 6 0 4.713157 6.224589 1.238935 12 6 0 5.480128 7.934860 2.169667 13 6 0 4.933345 7.261406 4.555596 14 6 0 3.529274 6.988489 5.058575 15 6 0 2.380139 8.045000 4.919163 16 6 0 1.043544 7.521085 4.564341 17 6 0 0.089431 8.349148 4.105241 18 6 0 0.282127 9.779882 4.196152 19 6 0 1.557707 10.217344 4.183348 20 6 0 2.589027 9.396519 4.382464 21 6 0 3.037530 7.616469 6.290598 22 6 0 2.288280 6.928983 7.362203 23 6 0 1.086603 5.483356 8.893702 24 6 0 1.331598 6.744134 9.356561 25 6 0 0.942201 7.293467 10.668432 26 6 0 0.248414 6.521613 11.607185 27 6 0 -0.110381 7.050912 12.833830 28 6 0 0.222785 8.373313 13.143691 29 6 0 0.915666 9.154589 12.215060 30 6 0 1.269345 8.614581 10.990500 31 6 0 -0.146531 8.926225 14.413907 32 1 0 4.420086 5.514096 0.479351 33 1 0 5.925472 8.891644 2.398548 34 1 0 0.837038 6.467182 4.690612 35 1 0 -0.579612 10.399855 4.437249 36 1 0 3.644130 8.421711 6.691002 37 1 0 0.575972 4.668846 9.384838 38 1 0 -0.017437 5.494990 11.384243 39 1 0 -0.647634 6.444909 13.553948 40 1 0 1.173708 10.179447 12.455512 41 1 0 1.805970 9.213382 10.265707 42 1 0 5.276776 8.258779 4.810336 43 1 0 5.594745 6.525121 5.018740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243141 0.000000 3 F 5.953474 5.290804 0.000000 4 O 2.845749 4.925247 4.201544 0.000000 5 H 3.744250 5.129845 4.312248 0.981520 0.000000 6 N 7.596575 7.046595 4.060068 4.796843 4.075064 7 N 5.585008 6.060418 4.040089 2.739641 1.910062 8 N 5.634140 6.207242 2.976554 2.938639 2.485440 9 N 2.562897 5.663152 5.330223 4.203930 5.167917 10 N 9.352401 11.782913 12.260394 11.749226 12.726657 11 C 6.836854 6.576188 4.511513 4.002035 3.132336 12 C 6.901034 6.797414 3.013339 4.231652 3.727854 13 C 4.671960 6.140821 2.758308 2.414702 2.476512 14 C 3.356647 4.911288 2.959897 1.379209 1.913936 15 C 3.718791 3.692600 2.416279 2.485773 2.959132 16 C 3.616247 2.337382 3.602185 2.807888 3.191626 17 C 4.736447 1.344537 3.988221 4.126591 4.399239 18 C 5.665577 2.402249 3.558983 5.044646 5.344053 19 C 5.851957 3.582187 2.340037 4.856492 5.126545 20 C 5.129607 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873241 3.241225 2.400860 3.215016 22 C 1.743845 5.045228 4.666395 2.908898 3.875517 23 C 1.715031 6.072730 7.061665 4.514349 5.441289 24 C 2.543270 6.206748 6.654324 4.946137 5.920545 25 C 3.989323 7.224288 7.701195 6.400716 7.377529 26 C 4.705945 8.070602 9.034673 7.372546 8.335848 27 C 6.079799 9.156825 10.074785 8.703151 9.672938 28 C 6.767746 9.481688 9.963872 9.170438 10.148174 29 C 6.299427 8.779939 8.778479 8.418294 9.386519 30 C 4.984027 7.641438 7.569155 7.034644 8.002329 31 C 8.197326 10.738574 11.218647 10.596528 11.574141 32 H 7.351808 6.869600 5.485850 4.583910 3.632899 33 H 7.406734 7.254373 2.735852 4.923135 4.572845 34 H 3.017673 2.587304 4.481238 2.440352 2.839836 35 H 6.313052 2.662673 4.490376 6.026128 6.370774 36 H 3.734071 5.618588 3.033859 3.327350 4.060818 37 H 2.444776 6.687326 8.098553 5.282320 6.154102 38 H 4.431795 8.054449 9.373149 7.234163 8.165295 39 H 6.775813 9.898904 11.087520 9.497672 10.454935 40 H 7.123166 9.272979 8.919021 9.030473 9.980809 41 H 4.918316 7.249032 6.647741 6.580806 7.521117 42 H 5.268359 6.497232 2.224433 3.351889 3.512467 43 H 4.667095 6.968243 3.799080 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630794 6.149633 0.000000 10 N 15.700084 14.237173 13.664694 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432671 12 C 1.321201 2.197963 1.339657 7.201548 14.603327 13 C 3.608974 2.433222 1.453643 4.891510 12.322248 14 C 4.483401 2.890712 2.442641 3.774996 11.368305 15 C 4.966187 3.797462 3.315753 3.605318 10.973549 16 C 5.589390 4.292454 4.233197 4.026376 11.131552 17 C 6.173273 5.240927 5.159061 4.839131 11.392900 18 C 6.439091 5.905143 5.525939 5.125033 11.274191 19 C 5.693681 5.403458 4.756961 5.071838 11.464039 20 C 4.805055 4.318279 3.555083 4.523869 11.465666 21 C 5.794074 4.354066 3.769415 2.409212 9.945399 22 C 7.091317 5.402403 5.044857 1.299078 8.870277 23 C 9.187361 7.247059 7.169027 2.303136 7.766413 24 C 9.310730 7.570253 7.251709 1.377638 6.860399 25 C 10.641959 8.983432 8.579003 2.458567 5.385952 26 C 11.818002 10.044658 9.751691 3.743064 4.826412 27 C 13.053036 11.344689 10.983422 4.878415 3.505829 28 C 13.233963 11.694336 11.182569 5.072164 2.591219 29 C 12.203707 10.805763 10.184390 4.219818 3.506383 30 C 10.876506 9.433836 8.845777 2.835659 4.827577 31 C 14.593094 13.098937 12.550472 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197469 33 H 2.149049 3.226985 2.129020 7.346405 14.521535 34 H 5.902274 4.281494 4.497590 4.105176 11.208125 35 H 7.472407 6.986919 6.609101 5.580798 11.050964 36 H 6.048107 4.897399 4.045267 2.565995 9.703482 37 H 10.040380 8.016917 8.055385 3.346183 7.734632 38 H 11.857685 9.960255 9.809190 4.102894 5.626936 39 H 13.960909 12.182277 11.890209 5.843237 3.488146 40 H 12.523115 11.279111 10.552416 4.848434 3.489157 41 H 10.101779 8.806667 8.111379 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953962 12.122420 43 H 4.151282 2.777997 2.083207 5.076883 12.376297 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722387 4.145093 2.695378 1.567214 0.000000 16 C 5.119110 5.058552 3.898469 2.589744 1.478807 17 C 5.840231 5.742621 4.984928 3.820047 2.449963 18 C 6.404628 5.876220 5.301485 4.368021 2.816774 19 C 5.879500 4.964880 4.502340 3.883117 2.436574 20 C 4.945184 3.923185 3.175611 2.672040 1.469110 21 C 5.501304 4.801013 2.594304 1.467668 1.580075 22 C 6.623489 6.177549 3.870906 2.617309 2.687448 23 C 8.502751 8.397951 6.064491 4.789600 4.902267 24 C 8.809126 8.383291 6.024069 4.833442 4.741539 25 C 10.211660 9.655732 7.300481 6.185179 5.973823 26 C 11.292597 10.882778 8.498281 7.339367 7.182938 27 C 12.585344 12.073091 9.696011 8.585194 8.356605 28 C 12.903629 12.176251 9.858047 8.844190 8.509102 29 C 11.978361 11.100989 8.853997 7.920745 7.523695 30 C 10.614373 9.797949 7.527547 6.552800 6.198340 31 C 14.300184 13.511606 11.214413 10.236629 9.864622 32 H 1.080583 3.137030 4.464560 4.892512 5.502617 33 H 3.150809 1.079886 2.880078 4.054567 4.431670 34 H 5.195885 5.483387 4.174776 2.766820 2.218763 35 H 7.461599 6.923769 6.344805 5.376467 3.812835 36 H 5.974546 4.904119 2.751062 2.175347 2.208846 37 H 9.267813 9.315379 7.002117 5.728812 5.881810 38 H 11.217758 11.003845 8.617476 7.404308 7.351747 39 H 13.433024 13.014272 10.619997 9.482267 9.289091 40 H 12.408875 11.374622 9.222716 8.393186 7.925143 41 H 9.943200 8.982200 6.796768 5.918965 5.502756 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639136 3.742177 4.081581 3.659908 2.647774 22 C 3.118971 4.178469 4.709156 4.631649 3.880468 23 C 4.785139 5.668904 6.416720 6.694775 6.158035 24 C 4.863331 5.629867 6.078402 6.235097 5.775631 25 C 6.109173 6.702025 6.964794 7.140322 6.829952 26 C 7.157711 7.722973 8.095732 8.395596 8.120354 27 C 8.362837 8.826868 9.067018 9.361604 9.176833 28 C 8.660552 9.039465 9.057616 9.245009 9.132642 29 C 7.824205 8.191493 8.068163 8.127118 8.013003 30 C 6.522441 6.990668 6.963885 6.999237 6.783740 31 C 10.020211 10.327501 10.262309 10.451590 10.408376 32 H 5.667115 6.319745 7.009582 6.635763 5.801748 33 H 5.513830 6.104628 5.988965 4.901058 3.914421 34 H 1.081342 2.107930 3.395055 3.852324 3.427163 35 H 3.307281 2.182487 1.088618 2.160071 3.324148 36 H 3.478054 4.396283 4.401360 3.723679 2.718978 37 H 5.620594 6.454106 7.289136 7.668450 7.171264 38 H 7.193177 7.819303 8.373690 8.754118 8.428552 39 H 9.210389 9.666822 9.977717 10.339387 10.163862 40 H 8.327929 8.616999 8.316946 8.281158 8.233480 41 H 5.995893 6.453274 6.283512 6.169657 5.937951 42 H 4.304063 5.235826 5.257137 4.249772 2.949834 43 H 4.681010 5.871119 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343035 9.050655 9.479272 10.912342 33 H 5.011420 6.459031 8.787384 8.609845 9.786631 34 H 2.953470 3.075185 4.323906 4.700252 6.035573 35 H 4.926038 5.369088 6.841653 6.420019 7.126934 36 H 1.084759 2.125341 4.475127 3.907335 4.938957 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148673 6.475677 6.206991 7.351030 43 H 3.057452 4.072792 6.035226 6.085974 7.359045 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248399 13.644704 12.777363 11.402826 33 H 11.074523 12.194873 12.175689 11.024119 9.776396 34 H 6.941789 8.218901 8.687070 7.990348 6.669843 35 H 8.193556 9.051970 8.975123 8.017536 7.039243 36 H 6.269778 7.328695 7.303775 6.204582 4.915535 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631299 9.739448 9.746832 8.640120 7.374315 43 H 8.484744 9.690230 9.914061 8.977466 7.663997 31 32 33 34 35 31 C 0.000000 32 H 15.055513 0.000000 33 H 13.462513 4.166214 0.000000 34 H 10.077538 5.610822 6.084714 0.000000 35 H 10.094198 8.033217 6.981914 4.187721 0.000000 36 H 8.617824 6.902242 4.883700 3.962514 5.180005 37 H 6.628637 9.736496 9.759991 5.033679 7.658882 38 H 4.579181 11.773217 11.295935 6.817623 8.522585 39 H 2.673493 14.053230 13.177071 8.986850 9.937827 40 H 2.673744 13.256428 11.197331 8.613242 8.210678 41 H 4.593721 10.783834 8.886282 6.289844 6.408560 42 H 11.049267 5.198523 2.576441 4.789095 6.246653 43 H 11.269282 4.796670 3.546156 4.769361 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633195 2.243273 0.000000 39 H 8.332287 4.693942 2.450941 0.000000 40 H 6.513232 6.336644 4.950816 4.297747 0.000000 41 H 4.096839 4.789742 4.289798 4.949459 2.475537 42 H 2.495793 7.477382 8.881637 10.716319 8.886666 43 H 3.193496 6.906276 8.548532 10.574664 9.391765 41 42 43 41 H 0.000000 42 H 6.535964 0.000000 43 H 7.008012 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200904 0.0637569 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3190292479 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000008 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3322 3215. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2273. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2000 1916. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001044 0.000000085 -0.000000506 2 9 0.000000580 0.000001924 -0.000000483 3 9 0.000001435 -0.000000115 0.000000628 4 8 -0.000000473 -0.000000008 -0.000000194 5 1 -0.000000410 0.000000035 -0.000000218 6 7 0.000000857 -0.000000188 0.000000445 7 7 0.000000071 -0.000000167 0.000000071 8 7 0.000000376 -0.000000440 0.000000347 9 7 -0.000000248 -0.000000242 0.000000016 10 7 -0.000000616 -0.000000487 -0.000000030 11 6 0.000000327 -0.000000036 0.000000162 12 6 0.000000897 -0.000000483 0.000000625 13 6 0.000000252 -0.000000712 0.000000380 14 6 0.000000038 -0.000000238 0.000000077 15 6 0.000000471 0.000000202 0.000000137 16 6 0.000000337 0.000000883 -0.000000176 17 6 0.000000840 0.000001397 -0.000000175 18 6 0.000001337 0.000001306 0.000000116 19 6 0.000001414 0.000000750 0.000000377 20 6 0.000001123 0.000000308 0.000000431 21 6 0.000000103 -0.000000250 0.000000151 22 6 -0.000000354 -0.000000123 -0.000000100 23 6 -0.000001185 0.000000091 -0.000000563 24 6 -0.000000728 -0.000000093 -0.000000304 25 6 -0.000000717 -0.000000195 -0.000000255 26 6 -0.000001189 -0.000000078 -0.000000499 27 6 -0.000001147 -0.000000099 -0.000000440 28 6 -0.000000678 -0.000000333 -0.000000105 29 6 -0.000000217 -0.000000497 0.000000139 30 6 -0.000000223 -0.000000384 0.000000053 31 6 -0.000000597 -0.000000500 -0.000000276 32 1 0.000000173 0.000000259 -0.000000029 33 1 0.000001234 -0.000000712 0.000000830 34 1 -0.000000103 0.000000984 -0.000000423 35 1 0.000001570 0.000001584 0.000000082 36 1 0.000000390 -0.000000561 0.000000387 37 1 -0.000001603 0.000000197 -0.000000796 38 1 -0.000001581 0.000000070 -0.000000739 39 1 -0.000001521 -0.000000073 -0.000000668 40 1 0.000000201 -0.000000628 0.000000317 41 1 0.000000141 -0.000000473 0.000000243 42 1 0.000000605 -0.000000895 0.000000617 43 1 -0.000000137 -0.000001062 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 0.000000120 RMS 0.000000023 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 27 98 DE= -2.41D-11 DEPred=-6.07D-12 R= 3.97D+00 Trust test= 3.97D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -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 0.00192 0.00314 0.00333 0.00935 Eigenvalues --- 0.01214 0.01504 0.01542 0.01589 0.01824 Eigenvalues --- 0.01872 0.01966 0.01983 0.02037 0.02116 Eigenvalues --- 0.02139 0.02163 0.02173 0.02188 0.02216 Eigenvalues --- 0.02232 0.02238 0.02253 0.02298 0.02424 Eigenvalues --- 0.02446 0.02537 0.02594 0.02642 0.02850 Eigenvalues --- 0.03178 0.03821 0.04135 0.05295 0.05614 Eigenvalues --- 0.05766 0.05890 0.06549 0.06754 0.07529 Eigenvalues --- 0.07782 0.08529 0.09169 0.10090 0.12511 Eigenvalues --- 0.12942 0.14264 0.15731 0.15890 0.15945 Eigenvalues --- 0.15990 0.16005 0.16007 0.16022 0.16124 Eigenvalues --- 0.16597 0.17799 0.19481 0.20549 0.21260 Eigenvalues --- 0.21985 0.22301 0.22874 0.22918 0.24012 Eigenvalues --- 0.24188 0.24342 0.24348 0.24672 0.24996 Eigenvalues --- 0.25295 0.25865 0.26151 0.26959 0.28023 Eigenvalues --- 0.29212 0.29959 0.30676 0.31839 0.32452 Eigenvalues --- 0.33238 0.34239 0.34396 0.35020 0.35112 Eigenvalues --- 0.35298 0.35363 0.35421 0.35471 0.35476 Eigenvalues --- 0.35534 0.35629 0.35778 0.35846 0.35989 Eigenvalues --- 0.36002 0.36264 0.36886 0.40809 0.42416 Eigenvalues --- 0.42774 0.43713 0.44006 0.46053 0.46445 Eigenvalues --- 0.46958 0.47994 0.48353 0.49182 0.49942 Eigenvalues --- 0.51137 0.51180 0.52083 0.53046 0.53536 Eigenvalues --- 0.54541 0.56398 0.57198 0.59355 0.60809 Eigenvalues --- 0.65019 0.67764 1.32346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-9.35119384D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.53657239D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 -0.00000 -0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 -0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 -0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08084 0.00000 0.00000 0.00000 0.00000 2.08084 A30 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 A43 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 -0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 0.00000 0.00000 3.13975 D5 -0.81310 0.00000 0.00000 0.00001 0.00001 -0.81309 D6 1.73458 0.00000 0.00000 0.00001 0.00001 1.73458 D7 2.95564 0.00000 0.00000 0.00001 0.00001 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12967 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00001 -0.00001 -0.87138 D21 -3.02773 -0.00000 0.00000 -0.00001 -0.00001 -3.02773 D22 1.18529 -0.00000 0.00000 -0.00001 -0.00001 1.18528 D23 2.25164 -0.00000 0.00000 -0.00001 -0.00001 2.25163 D24 0.09529 -0.00000 0.00000 -0.00001 -0.00001 0.09528 D25 -1.97488 -0.00000 0.00000 -0.00001 -0.00001 -1.97489 D26 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D30 1.14929 -0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 -0.00000 -1.35165 D32 -2.66014 -0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 -0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36107 -0.00000 0.00000 0.00000 0.00000 -2.36107 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85491 0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 -0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19641 -0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 -0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31373 -0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09335 -0.00000 0.00000 -0.00001 -0.00001 -0.09336 D76 3.02132 -0.00000 0.00000 -0.00001 -0.00001 3.02131 D77 1.24512 -0.00000 0.00000 -0.00001 -0.00001 1.24511 D78 -1.92339 -0.00000 0.00000 -0.00001 -0.00001 -1.92340 D79 -2.68967 -0.00000 0.00000 -0.00001 -0.00001 -2.68969 D80 0.42499 -0.00000 0.00000 -0.00001 -0.00001 0.42498 D81 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00550 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13933 -0.00000 0.00000 -0.00003 -0.00003 -3.13936 D86 0.00225 -0.00000 0.00000 -0.00003 -0.00003 0.00222 D87 0.00172 -0.00000 0.00000 -0.00003 -0.00003 0.00168 D88 -3.13988 -0.00000 0.00000 -0.00004 -0.00004 -3.13992 D89 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D90 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D91 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D93 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000150 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.843621D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728816 5.277945 7.316776 2 9 0 -1.125669 7.880264 3.771321 3 9 0 3.832339 9.717984 3.954472 4 8 0 3.138756 5.678183 4.877477 5 1 0 3.377191 5.429821 3.958321 6 7 0 5.322753 7.403093 0.970495 7 7 0 4.498361 5.999970 2.520877 8 7 0 4.998415 7.112441 3.111077 9 7 0 2.015974 7.547913 8.471430 10 7 0 -0.444489 9.372446 15.439535 11 6 0 4.713180 6.224581 1.238946 12 6 0 5.480122 7.934870 2.169669 13 6 0 4.933343 7.261420 4.555600 14 6 0 3.529272 6.988495 5.058576 15 6 0 2.380131 8.044998 4.919156 16 6 0 1.043541 7.521074 4.564331 17 6 0 0.089423 8.349131 4.105229 18 6 0 0.282110 9.779867 4.196140 19 6 0 1.557687 10.217336 4.183339 20 6 0 2.589012 9.396519 4.382457 21 6 0 3.037521 7.616475 6.290595 22 6 0 2.288272 6.928988 7.362200 23 6 0 1.086593 5.483361 8.893698 24 6 0 1.331592 6.744138 9.356559 25 6 0 0.942199 7.293470 10.668432 26 6 0 0.248378 6.521628 11.607170 27 6 0 -0.110409 7.050925 12.833818 28 6 0 0.222799 8.373311 13.143698 29 6 0 0.915713 9.154574 12.215081 30 6 0 1.269384 8.614569 10.990518 31 6 0 -0.146507 8.926220 14.413917 32 1 0 4.420123 5.514079 0.479364 33 1 0 5.925449 8.891663 2.398546 34 1 0 0.837041 6.467170 4.690600 35 1 0 -0.579633 10.399834 4.437236 36 1 0 3.644114 8.421722 6.690999 37 1 0 0.575964 4.668851 9.384834 38 1 0 -0.017508 5.495018 11.384213 39 1 0 -0.647688 6.444932 13.553925 40 1 0 1.173788 10.179421 12.455547 41 1 0 1.806035 9.213360 10.265736 42 1 0 5.276765 8.258797 4.810337 43 1 0 5.594747 6.525142 5.018750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243129 0.000000 3 F 5.953473 5.290803 0.000000 4 O 2.845752 4.925248 4.201546 0.000000 5 H 3.744253 5.129852 4.312252 0.981520 0.000000 6 N 7.596573 7.046592 4.060071 4.796839 4.075061 7 N 5.585012 6.060431 4.040101 2.739642 1.910062 8 N 5.634142 6.207244 2.976559 2.938638 2.485437 9 N 2.562897 5.663162 5.330224 4.203931 5.167918 10 N 9.352401 11.782947 12.260397 11.749226 12.726658 11 C 6.836854 6.576197 4.511522 4.002033 3.132333 12 C 6.901033 6.797407 3.013338 4.231649 3.727850 13 C 4.671965 6.140821 2.758310 2.414702 2.476511 14 C 3.356649 4.911288 2.959899 1.379209 1.913937 15 C 3.718787 3.692600 2.416279 2.485772 2.959135 16 C 3.616239 2.337382 3.602185 2.807889 3.191631 17 C 4.736436 1.344537 3.988221 4.126592 4.399246 18 C 5.665565 2.402249 3.558983 5.044647 5.344060 19 C 5.851949 3.582187 2.340037 4.856493 5.126551 20 C 5.129602 4.058494 1.353651 3.791212 4.066424 21 C 2.869578 4.873241 3.241226 2.400860 3.215017 22 C 1.743846 5.045229 4.666396 2.908898 3.875518 23 C 1.715030 6.072726 7.061664 4.514351 5.441292 24 C 2.543270 6.206754 6.654324 4.946138 5.920547 25 C 3.989323 7.224302 7.701196 6.400717 7.377531 26 C 4.705946 8.070591 9.034670 7.372548 8.335851 27 C 6.079799 9.156823 10.074783 8.703153 9.672941 28 C 6.767746 9.481714 9.963874 9.170438 10.148175 29 C 6.299427 8.779988 8.778485 8.418293 9.386519 30 C 4.984026 7.641485 7.569161 7.034642 8.002329 31 C 8.197327 10.738605 11.218649 10.596528 11.574142 32 H 7.351809 6.869616 5.485862 4.583909 3.632898 33 H 7.406732 7.254357 2.735841 4.923130 4.572840 34 H 3.017668 2.587304 4.481237 2.440351 2.839839 35 H 6.313037 2.662673 4.490376 6.026128 6.370780 36 H 3.734073 5.618587 3.033859 3.327350 4.060819 37 H 2.444776 6.687321 8.098553 5.282322 6.154104 38 H 4.431795 8.054412 9.373143 7.234167 8.165299 39 H 6.775814 9.898888 11.087516 9.497674 10.454937 40 H 7.123166 9.273047 8.919030 9.030471 9.980809 41 H 4.918315 7.249101 6.647752 6.580803 7.521116 42 H 5.268364 6.497230 2.224432 3.351889 3.512466 43 H 4.667103 6.968245 3.799081 2.601767 2.691058 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198767 6.630796 6.149632 0.000000 10 N 15.700082 14.237173 13.664688 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831664 15.432672 12 C 1.321201 2.197963 1.339657 7.201544 14.603321 13 C 3.608974 2.433221 1.453642 4.891507 12.322238 14 C 4.483400 2.890715 2.442641 3.774996 11.368303 15 C 4.966185 3.797471 3.315754 3.605322 10.973558 16 C 5.589386 4.292464 4.233197 4.026384 11.131571 17 C 6.173272 5.240941 5.159064 4.839138 11.392925 18 C 6.439093 5.905159 5.525944 5.125037 11.274213 19 C 5.693685 5.403473 4.756966 5.071841 11.464053 20 C 4.805057 4.318291 3.555086 4.523872 11.465675 21 C 5.794073 4.354069 3.769415 2.409211 9.945398 22 C 7.091315 5.402406 5.044857 1.299078 8.870277 23 C 9.187360 7.247062 7.169028 2.303136 7.766413 24 C 9.310728 7.570255 7.251709 1.377638 6.860398 25 C 10.641957 8.983434 8.579001 2.458567 5.385952 26 C 11.818000 10.044661 9.751693 3.743064 4.826412 27 C 13.053035 11.344692 10.983422 4.878415 3.505828 28 C 13.233961 11.694336 11.182565 5.072164 2.591219 29 C 12.203705 10.805762 10.184383 4.219817 3.506383 30 C 10.876504 9.433835 8.845770 2.835658 4.827576 31 C 14.593092 13.098937 12.550467 6.472188 1.157498 32 H 2.150424 2.099996 3.132905 8.590083 16.197474 33 H 2.149049 3.226985 2.129019 7.346399 14.521524 34 H 5.902266 4.281499 4.497588 4.105188 11.208147 35 H 7.472410 6.986935 6.609105 5.580802 11.050990 36 H 6.048108 4.897402 4.045268 2.565992 9.703475 37 H 10.040379 8.016919 8.055386 3.346183 7.734632 38 H 11.857684 9.960260 9.809196 4.102894 5.626935 39 H 13.960908 12.182281 11.890211 5.843237 3.488145 40 H 12.523112 11.279108 10.552405 4.848433 3.489157 41 H 10.101776 8.806665 8.111368 2.457096 5.644321 42 H 3.934303 3.309055 2.068598 4.953959 12.122409 43 H 4.151283 2.777992 2.083206 5.076877 12.376279 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481911 2.538734 0.000000 14 C 4.071213 3.612094 1.516208 0.000000 15 C 4.722392 4.145087 2.695377 1.567214 0.000000 16 C 5.119115 5.058545 3.898468 2.589744 1.478807 17 C 5.840241 5.742615 4.984928 3.820047 2.449963 18 C 6.404642 5.876217 5.301486 4.368021 2.816774 19 C 5.879514 4.964877 4.502340 3.883117 2.436574 20 C 4.945194 3.923182 3.175612 2.672041 1.469111 21 C 5.501306 4.801011 2.594304 1.467668 1.580075 22 C 6.623490 6.177547 3.870906 2.617310 2.687449 23 C 8.502751 8.397949 6.064492 4.789601 4.902266 24 C 8.809127 8.383288 6.024068 4.833443 4.741541 25 C 10.211661 9.655729 7.300477 6.185179 5.973827 26 C 11.292599 10.882776 8.498284 7.339368 7.182935 27 C 12.585346 12.073088 9.696011 8.585195 8.356605 28 C 12.903630 12.176246 9.858039 8.844189 8.509110 29 C 11.978362 11.100982 8.853983 7.920742 7.523709 30 C 10.614374 9.797942 7.527534 6.552797 6.198355 31 C 14.300185 13.511600 11.214404 10.236628 9.864631 32 H 1.080583 3.137030 4.464560 4.892514 5.502624 33 H 3.150809 1.079886 2.880078 4.054562 4.431659 34 H 5.195885 5.483378 4.174775 2.766820 2.218763 35 H 7.461613 6.923766 6.344805 5.376467 3.812834 36 H 5.974548 4.904118 2.751062 2.175347 2.208846 37 H 9.267813 9.315377 7.002119 5.728813 5.881809 38 H 11.217759 11.003846 8.617485 7.404310 7.351737 39 H 13.433026 13.014271 10.620000 9.482269 9.289087 40 H 12.408876 11.374612 9.222697 8.393182 7.925163 41 H 9.943201 8.982191 6.796747 5.918960 5.502778 42 H 4.148554 2.668222 1.085169 2.174631 2.906551 43 H 3.892868 3.180839 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639137 3.742177 4.081580 3.659906 2.647774 22 C 3.118973 4.178469 4.709154 4.631647 3.880467 23 C 4.785138 5.668900 6.416713 6.694769 6.158033 24 C 4.863337 5.629871 6.078403 6.235097 5.775631 25 C 6.109183 6.702036 6.964801 7.140326 6.829955 26 C 7.157706 7.722963 8.095717 8.395584 8.120348 27 C 8.362838 8.826865 9.067011 9.361597 9.176829 28 C 8.660569 9.039485 9.057633 9.245020 9.132648 29 C 7.824234 8.191532 8.068201 8.127145 8.013019 30 C 6.522470 6.990706 6.963922 6.999262 6.783755 31 C 10.020229 10.327524 10.262329 10.451603 10.408383 32 H 5.667124 6.319761 7.009602 6.635781 5.801762 33 H 5.513816 6.104613 5.988951 4.901045 3.914408 34 H 1.081342 2.107930 3.395055 3.852323 3.427162 35 H 3.307280 2.182487 1.088617 2.160071 3.324147 36 H 3.478054 4.396283 4.401358 3.723677 2.718977 37 H 5.620592 6.454101 7.289128 7.668444 7.171261 38 H 7.193158 7.819272 8.373655 8.754092 8.428538 39 H 9.210382 9.666807 9.977698 10.339372 10.163854 40 H 8.327968 8.617054 8.317003 8.281199 8.233504 41 H 5.995936 6.453332 6.283572 6.169701 5.937977 42 H 4.304061 5.235824 5.257135 4.249770 2.949832 43 H 4.681011 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406202 3.776879 2.419858 28 C 7.447179 6.306977 5.211568 4.269197 2.794733 29 C 6.478221 5.512495 4.953644 3.762221 2.420028 30 C 5.119744 4.128439 3.772867 2.484392 1.398604 31 C 8.822802 7.722940 6.621679 5.702906 4.228453 32 H 6.332619 7.343037 9.050657 9.479275 10.912346 33 H 5.011415 6.459026 8.787380 8.609839 9.786624 34 H 2.953472 3.075190 4.323909 4.700262 6.035586 35 H 4.926036 5.369084 6.841642 6.420017 7.126940 36 H 1.084759 2.125341 4.475127 3.907333 4.938954 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064589 4.650264 3.402033 40 H 6.931726 6.144068 5.894688 4.629233 3.402371 41 H 4.457392 3.725779 4.038932 2.673716 2.143444 42 H 2.760064 4.148673 6.475679 6.206989 7.351026 43 H 3.057451 4.072792 6.035229 6.085971 7.359037 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926722 13.248402 13.644709 12.777369 11.402831 33 H 11.074519 12.194868 12.175680 11.024107 9.776385 34 H 6.941789 8.218907 8.687090 7.990379 6.669874 35 H 8.193536 9.051959 8.975141 8.017581 7.039285 36 H 6.269778 7.328694 7.303770 6.204573 4.915526 37 H 2.911850 4.247455 5.289310 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397453 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145743 41 H 3.386911 3.865738 3.390425 2.143846 1.082522 42 H 8.631302 9.739448 9.746824 8.640105 7.374300 43 H 8.484749 9.690229 9.914047 8.977441 7.663973 31 32 33 34 35 31 C 0.000000 32 H 15.055517 0.000000 33 H 13.462503 4.166214 0.000000 34 H 10.077559 5.610826 6.084700 0.000000 35 H 10.094221 8.033238 6.981900 4.187721 0.000000 36 H 8.617818 6.902245 4.883696 3.962516 5.180001 37 H 6.628638 9.736497 9.759988 5.033682 7.658871 38 H 4.579181 11.773218 11.295935 6.817609 8.522540 39 H 2.673493 14.053232 13.177067 8.986848 9.937801 40 H 2.673744 13.256435 11.197316 8.613281 8.210747 41 H 4.593722 10.783840 8.886267 6.289885 6.408630 42 H 11.049257 5.198523 2.576441 4.789093 6.246650 43 H 11.269266 4.796667 3.546161 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633199 2.243273 0.000000 39 H 8.332287 4.693943 2.450941 0.000000 40 H 6.513220 6.336644 4.950816 4.297746 0.000000 41 H 4.096824 4.789742 4.289798 4.949458 2.475537 42 H 2.495793 7.477384 8.881646 10.716323 8.886644 43 H 3.193494 6.906280 8.548549 10.574670 9.391730 41 42 43 41 H 0.000000 42 H 6.535942 0.000000 43 H 7.007976 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200897 0.0637569 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3186539673 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000011 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3427 2653. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3291 2685. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000892 0.000000314 -0.000000462 2 9 0.000000644 0.000001997 -0.000000455 3 9 0.000000979 -0.000000249 0.000000768 4 8 -0.000000511 -0.000000046 -0.000000091 5 1 -0.000000433 0.000000068 -0.000000245 6 7 0.000000808 -0.000000350 0.000000688 7 7 -0.000000096 -0.000000213 0.000000080 8 7 0.000000395 -0.000000456 0.000000375 9 7 -0.000000171 -0.000000163 -0.000000226 10 7 -0.000000681 -0.000000412 0.000000057 11 6 0.000000419 0.000000198 -0.000000080 12 6 0.000000997 -0.000000449 0.000000441 13 6 0.000000359 -0.000000686 0.000000497 14 6 0.000000071 -0.000000309 0.000000114 15 6 0.000000447 0.000000681 0.000000069 16 6 0.000000560 0.000000774 -0.000000141 17 6 0.000000534 0.000001307 -0.000000192 18 6 0.000001126 0.000001188 0.000000051 19 6 0.000001948 0.000000765 0.000000451 20 6 0.000001418 0.000000204 0.000000280 21 6 0.000000019 -0.000000263 0.000000216 22 6 -0.000000323 -0.000000146 -0.000000231 23 6 -0.000001279 -0.000000074 -0.000000475 24 6 -0.000000786 -0.000000243 -0.000000250 25 6 -0.000000731 -0.000000229 -0.000000210 26 6 -0.000001211 -0.000000158 -0.000000335 27 6 -0.000001129 -0.000000400 -0.000000596 28 6 -0.000000605 -0.000000344 -0.000000326 29 6 -0.000000173 -0.000000448 -0.000000096 30 6 -0.000000215 -0.000000156 0.000000098 31 6 -0.000000650 -0.000000434 -0.000000019 32 1 0.000000121 0.000000261 0.000000001 33 1 0.000001274 -0.000000754 0.000000816 34 1 -0.000000134 0.000000986 -0.000000394 35 1 0.000001468 0.000001654 0.000000095 36 1 0.000000370 -0.000000632 0.000000339 37 1 -0.000001600 0.000000208 -0.000000778 38 1 -0.000001508 0.000000073 -0.000000708 39 1 -0.000001489 -0.000000098 -0.000000619 40 1 0.000000140 -0.000000561 0.000000302 41 1 0.000000081 -0.000000464 0.000000252 42 1 0.000000620 -0.000000912 0.000000595 43 1 -0.000000182 -0.000001031 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001997 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 0.000000110 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 27 99 DE= -3.64D-12 DEPred=-4.84D-12 R= 7.51D-01 Trust test= 7.51D-01 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -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 --- 0.00057 0.00136 0.00216 0.00412 0.00967 Eigenvalues --- 0.01222 0.01536 0.01566 0.01675 0.01823 Eigenvalues --- 0.01870 0.01963 0.01983 0.02033 0.02116 Eigenvalues --- 0.02132 0.02141 0.02171 0.02187 0.02215 Eigenvalues --- 0.02232 0.02239 0.02249 0.02293 0.02435 Eigenvalues --- 0.02501 0.02541 0.02592 0.02644 0.02896 Eigenvalues --- 0.03248 0.03851 0.04106 0.05240 0.05612 Eigenvalues --- 0.05781 0.05870 0.06541 0.06751 0.07533 Eigenvalues --- 0.07835 0.08574 0.09177 0.10134 0.12608 Eigenvalues --- 0.13281 0.14098 0.15841 0.15915 0.15946 Eigenvalues --- 0.16001 0.16007 0.16022 0.16049 0.16135 Eigenvalues --- 0.16785 0.17780 0.19461 0.20544 0.21250 Eigenvalues --- 0.22038 0.22601 0.22854 0.22909 0.24016 Eigenvalues --- 0.24276 0.24330 0.24431 0.24741 0.25002 Eigenvalues --- 0.25315 0.25865 0.26151 0.27496 0.28408 Eigenvalues --- 0.29399 0.29934 0.31590 0.32166 0.32507 Eigenvalues --- 0.33236 0.34284 0.34496 0.35062 0.35151 Eigenvalues --- 0.35317 0.35365 0.35427 0.35451 0.35477 Eigenvalues --- 0.35531 0.35640 0.35802 0.35859 0.35994 Eigenvalues --- 0.36103 0.36267 0.36888 0.40771 0.42430 Eigenvalues --- 0.42773 0.43425 0.44653 0.46054 0.46708 Eigenvalues --- 0.46968 0.48182 0.48360 0.49726 0.50276 Eigenvalues --- 0.51165 0.52001 0.52306 0.53306 0.54032 Eigenvalues --- 0.55943 0.56395 0.57684 0.59387 0.61116 Eigenvalues --- 0.65035 0.67652 1.37185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.37811811D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07255 0.92745 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 -0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 -0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 -0.00000 0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 0.00000 -0.00000 2.03223 A27 2.15126 0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08084 -0.00000 -0.00000 0.00000 0.00000 2.08084 A30 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11431 -0.00000 -0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14696 0.00000 -0.00000 0.00000 0.00000 2.14696 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10876 A62 2.10150 -0.00000 -0.00000 0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13975 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81309 -0.00000 -0.00001 0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00001 0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00001 0.00000 -0.00001 2.95564 D8 -0.00823 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12967 0.00000 -0.00000 0.00000 0.00000 -3.12967 D19 0.00973 0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87138 0.00000 0.00001 -0.00000 0.00000 -0.87138 D21 -3.02773 0.00000 0.00001 -0.00000 0.00000 -3.02773 D22 1.18528 0.00000 0.00001 -0.00000 0.00000 1.18529 D23 2.25163 0.00000 0.00001 -0.00001 0.00000 2.25164 D24 0.09528 0.00000 0.00001 -0.00001 0.00000 0.09528 D25 -1.97489 0.00000 0.00001 -0.00001 0.00000 -1.97489 D26 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 0.00000 -3.12562 D28 0.00156 0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D30 1.14929 0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35165 0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85794 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 -0.00000 -0.07443 D43 0.10018 0.00000 -0.00000 0.00000 0.00000 0.10019 D44 2.67303 0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36107 0.00000 -0.00000 0.00000 0.00000 -2.36107 D46 0.21177 0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 0.00000 0.00000 0.00000 -2.85491 D48 0.30108 -0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 -0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04465 D55 -2.51650 0.00000 -0.00000 -0.00000 -0.00000 -2.51651 D56 0.49314 0.00000 -0.00000 -0.00000 -0.00000 0.49313 D57 1.19642 0.00000 -0.00000 -0.00000 -0.00001 1.19641 D58 -2.07713 0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 0.00000 -0.00000 0.00000 2.31373 D62 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25823 D72 2.69313 -0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09336 0.00000 0.00001 -0.00002 -0.00001 -0.09337 D76 3.02131 0.00000 0.00001 -0.00001 -0.00001 3.02130 D77 1.24511 0.00000 0.00001 -0.00002 -0.00000 1.24511 D78 -1.92340 0.00000 0.00001 -0.00001 -0.00000 -1.92341 D79 -2.68969 0.00000 0.00001 -0.00001 -0.00000 -2.68969 D80 0.42498 0.00000 0.00001 -0.00001 -0.00000 0.42498 D81 0.00550 -0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13936 0.00000 0.00003 0.00001 0.00004 -3.13933 D86 0.00222 0.00000 0.00003 0.00001 0.00004 0.00226 D87 0.00168 0.00000 0.00003 0.00001 0.00004 0.00172 D88 -3.13992 0.00000 0.00003 0.00001 0.00004 -3.13988 D89 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14099 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 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 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.830955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728801 5.277949 7.316772 2 9 0 -1.125663 7.880279 3.771307 3 9 0 3.832352 9.717981 3.954481 4 8 0 3.138749 5.678182 4.877477 5 1 0 3.377180 5.429822 3.958320 6 7 0 5.322755 7.403092 0.970498 7 7 0 4.498351 5.999971 2.520875 8 7 0 4.998415 7.112436 3.111080 9 7 0 2.015975 7.547912 8.471432 10 7 0 -0.444489 9.372444 15.439538 11 6 0 4.713172 6.224584 1.238945 12 6 0 5.480128 7.934864 2.169674 13 6 0 4.933343 7.261411 4.555603 14 6 0 3.529270 6.988493 5.058577 15 6 0 2.380133 8.045000 4.919157 16 6 0 1.043542 7.521081 4.564328 17 6 0 0.089430 8.349141 4.105220 18 6 0 0.282121 9.779876 4.196129 19 6 0 1.557701 10.217341 4.183334 20 6 0 2.589021 9.396520 4.382458 21 6 0 3.037519 7.616474 6.290596 22 6 0 2.288267 6.928988 7.362200 23 6 0 1.086581 5.483364 8.893695 24 6 0 1.331589 6.744138 9.356559 25 6 0 0.942199 7.293469 10.668434 26 6 0 0.248412 6.521614 11.607188 27 6 0 -0.110374 7.050910 12.833835 28 6 0 0.222800 8.373308 13.143700 29 6 0 0.915681 9.154584 12.215069 30 6 0 1.269352 8.614580 10.990506 31 6 0 -0.146507 8.926218 14.413920 32 1 0 4.420109 5.514087 0.479361 33 1 0 5.925464 8.891652 2.398554 34 1 0 0.837037 6.467178 4.690598 35 1 0 -0.579621 10.399847 4.437219 36 1 0 3.644114 8.421718 6.691001 37 1 0 0.575944 4.668856 9.384828 38 1 0 -0.017445 5.494993 11.384243 39 1 0 -0.647627 6.444907 13.553954 40 1 0 1.173729 10.179440 12.455524 41 1 0 1.805977 9.213380 10.265713 42 1 0 5.276771 8.258785 4.810343 43 1 0 5.594743 6.525128 5.018752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243129 0.000000 3 F 5.953470 5.290804 0.000000 4 O 2.845751 4.925246 4.201545 0.000000 5 H 3.744251 5.129844 4.312250 0.981520 0.000000 6 N 7.596573 7.046583 4.060070 4.796841 4.075063 7 N 5.585011 6.060418 4.040096 2.739642 1.910063 8 N 5.634143 6.207238 2.976557 2.938639 2.485439 9 N 2.562897 5.663173 5.330222 4.203929 5.167917 10 N 9.352401 11.782960 12.260395 11.749225 12.726656 11 C 6.836854 6.576183 4.511519 4.002035 3.132335 12 C 6.901034 6.797403 3.013339 4.231651 3.727852 13 C 4.671966 6.140820 2.758308 2.414702 2.476512 14 C 3.356649 4.911288 2.959897 1.379209 1.913936 15 C 3.718785 3.692600 2.416279 2.485772 2.959133 16 C 3.616237 2.337382 3.602185 2.807888 3.191626 17 C 4.736436 1.344537 3.988221 4.126591 4.399239 18 C 5.665566 2.402248 3.558983 5.044646 5.344053 19 C 5.851949 3.582187 2.340037 4.856492 5.126546 20 C 5.129600 4.058494 1.353651 3.791211 4.066421 21 C 2.869578 4.873242 3.241222 2.400860 3.215016 22 C 1.743845 5.045234 4.666393 2.908897 3.875517 23 C 1.715031 6.072733 7.061662 4.514350 5.441290 24 C 2.543270 6.206766 6.654322 4.946137 5.920545 25 C 3.989323 7.224317 7.701194 6.400715 7.377529 26 C 4.705945 8.070630 9.034672 7.372545 8.335848 27 C 6.079798 9.156860 10.074784 8.703150 9.672938 28 C 6.767746 9.481728 9.963872 9.170436 10.148174 29 C 6.299427 8.779980 8.778479 8.418293 9.386519 30 C 4.984027 7.641474 7.569155 7.034642 8.002328 31 C 8.197326 10.738618 11.218648 10.596527 11.574140 32 H 7.351808 6.869597 5.485858 4.583911 3.632899 33 H 7.406734 7.254359 2.735846 4.923133 4.572843 34 H 3.017664 2.587304 4.481238 2.440352 2.839835 35 H 6.313040 2.662672 4.490376 6.026128 6.370774 36 H 3.734073 5.618589 3.033854 3.327350 4.060818 37 H 2.444776 6.687325 8.098550 5.282321 6.154103 38 H 4.431794 8.054472 9.373148 7.234163 8.165295 39 H 6.775813 9.898938 11.087520 9.497671 10.454935 40 H 7.123166 9.273023 8.919021 9.030472 9.980809 41 H 4.918315 7.249067 6.647741 6.580805 7.521116 42 H 5.268364 6.497232 2.224432 3.351889 3.512467 43 H 4.667104 6.968242 3.799079 2.601765 2.691059 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198767 6.630795 6.149631 0.000000 10 N 15.700081 14.237172 13.664689 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201544 14.603321 13 C 3.608974 2.433222 1.453643 4.891506 12.322239 14 C 4.483399 2.890714 2.442641 3.774995 11.368303 15 C 4.966183 3.797466 3.315753 3.605325 10.973559 16 C 5.589382 4.292456 4.233195 4.026389 11.131575 17 C 6.173263 5.240929 5.159059 4.839148 11.392936 18 C 6.439083 5.905146 5.525938 5.125049 11.274227 19 C 5.693676 5.403463 4.756961 5.071849 11.464063 20 C 4.805052 4.318284 3.555084 4.523874 11.465678 21 C 5.794072 4.354068 3.769415 2.409211 9.945398 22 C 7.091315 5.402404 5.044857 1.299078 8.870277 23 C 9.187360 7.247061 7.169028 2.303136 7.766413 24 C 9.310728 7.570254 7.251708 1.377638 6.860398 25 C 10.641957 8.983433 8.579001 2.458567 5.385952 26 C 11.818000 10.044658 9.751689 3.743064 4.826412 27 C 13.053034 11.344689 10.983419 4.878415 3.505829 28 C 13.233960 11.694335 11.182565 5.072164 2.591219 29 C 12.203704 10.805763 10.184386 4.219818 3.506383 30 C 10.876504 9.433836 8.845773 2.835658 4.827576 31 C 14.593092 13.098936 12.550467 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590081 16.197472 33 H 2.149049 3.226986 2.129020 7.346400 14.521526 34 H 5.902266 4.281495 4.497588 4.105190 11.208148 35 H 7.472398 6.986922 6.609100 5.580817 11.051010 36 H 6.048106 4.897401 4.045267 2.565991 9.703476 37 H 10.040379 8.016919 8.055386 3.346183 7.734632 38 H 11.857683 9.960256 9.809189 4.102894 5.626936 39 H 13.960907 12.182277 11.890206 5.843237 3.488146 40 H 12.523112 11.279110 10.552411 4.848433 3.489157 41 H 10.101776 8.806667 8.111375 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953958 12.122410 43 H 4.151284 2.777994 2.083207 5.076876 12.376280 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612094 1.516208 0.000000 15 C 4.722388 4.145088 2.695378 1.567215 0.000000 16 C 5.119107 5.058545 3.898468 2.589745 1.478807 17 C 5.840228 5.742612 4.984927 3.820047 2.449963 18 C 6.404627 5.876212 5.301485 4.368021 2.816774 19 C 5.879501 4.964873 4.502340 3.883117 2.436575 20 C 4.945186 3.923181 3.175612 2.672040 1.469110 21 C 5.501304 4.801011 2.594305 1.467668 1.580075 22 C 6.623489 6.177547 3.870907 2.617309 2.687449 23 C 8.502751 8.397950 6.064493 4.789601 4.902266 24 C 8.809126 8.383288 6.024067 4.833442 4.741543 25 C 10.211660 9.655729 7.300476 6.185179 5.973829 26 C 11.292598 10.882775 8.498277 7.339367 7.182944 27 C 12.585345 12.073087 9.696005 8.585194 8.356613 28 C 12.903629 12.176246 9.858039 8.844188 8.509111 29 C 11.978361 11.100984 8.853989 7.920743 7.523704 30 C 10.614373 9.797945 7.527540 6.552798 6.198349 31 C 14.300184 13.511601 11.214404 10.236628 9.864632 32 H 1.080583 3.137030 4.464560 4.892513 5.502618 33 H 3.150809 1.079886 2.880079 4.054564 4.431663 34 H 5.195881 5.483380 4.174776 2.766821 2.218762 35 H 7.461597 6.923760 6.344806 5.376468 3.812835 36 H 5.974546 4.904118 2.751063 2.175347 2.208845 37 H 9.267813 9.315378 7.002120 5.728813 5.881808 38 H 11.217759 11.003842 8.617473 7.404308 7.351751 39 H 13.433025 13.014268 10.619991 9.482267 9.289098 40 H 12.408875 11.374616 9.222707 8.393184 7.925154 41 H 9.943200 8.982195 6.796760 5.918963 5.502765 42 H 4.148554 2.668222 1.085169 2.174632 2.906554 43 H 3.892869 3.180839 1.092735 2.117185 3.557197 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639137 3.742179 4.081582 3.659908 2.647773 22 C 3.118975 4.178474 4.709160 4.631650 3.880467 23 C 4.785140 5.668905 6.416720 6.694774 6.158033 24 C 4.863342 5.629881 6.078415 6.235104 5.775634 25 C 6.109189 6.702047 6.964815 7.140335 6.829959 26 C 7.157726 7.722995 8.095752 8.395608 8.120360 27 C 8.362855 8.826894 9.067043 9.361620 9.176840 28 C 8.660574 9.039497 9.057647 9.245030 9.132651 29 C 7.824227 8.191525 8.068196 8.127140 8.013014 30 C 6.522461 6.990697 6.963914 6.999255 6.783749 31 C 10.020234 10.327535 10.262344 10.451612 10.408387 32 H 5.667114 6.319744 7.009583 6.635766 5.801752 33 H 5.513820 6.104615 5.988952 4.901046 3.914412 34 H 1.081342 2.107930 3.395055 3.852324 3.427163 35 H 3.307281 2.182486 1.088617 2.160071 3.324148 36 H 3.478055 4.396284 4.401361 3.723678 2.718976 37 H 5.620592 6.454104 7.289132 7.668446 7.171261 38 H 7.193189 7.819320 8.373705 8.754127 8.428556 39 H 9.210406 9.666847 9.977742 10.339402 10.163869 40 H 8.327953 8.617034 8.316984 8.281183 8.233493 41 H 5.995913 6.453303 6.283542 6.169677 5.937961 42 H 4.304063 5.235826 5.257138 4.249772 2.949834 43 H 4.681010 5.871119 6.284428 5.534264 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447179 6.306977 5.211567 4.269197 2.794733 29 C 6.478222 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822802 7.722940 6.621678 5.702905 4.228453 32 H 6.332616 7.343035 9.050656 9.479274 10.912344 33 H 5.011417 6.459028 8.787382 8.609840 9.786625 34 H 2.953472 3.075190 4.323909 4.700264 6.035589 35 H 4.926040 5.369093 6.841653 6.420034 7.126960 36 H 1.084759 2.125341 4.475127 3.907333 4.938954 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228562 6.869616 5.064588 4.650264 3.402033 40 H 6.931727 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760066 4.148673 6.475679 6.206988 7.351025 43 H 3.057453 4.072792 6.035228 6.085969 7.359036 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926721 13.248401 13.644707 12.777366 11.402828 33 H 11.074518 12.194867 12.175682 11.024112 9.776390 34 H 6.941805 8.218920 8.687091 7.990369 6.669863 35 H 8.193582 9.052002 8.975163 8.017578 7.039279 36 H 6.269775 7.328691 7.303770 6.204576 4.915530 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631295 9.739442 9.746824 8.640112 7.374307 43 H 8.484736 9.690219 9.914047 8.977452 7.663985 31 32 33 34 35 31 C 0.000000 32 H 15.055515 0.000000 33 H 13.462505 4.166214 0.000000 34 H 10.077560 5.610820 6.084705 0.000000 35 H 10.094242 8.033218 6.981901 4.187721 0.000000 36 H 8.617819 6.902243 4.883697 3.962515 5.180006 37 H 6.628637 9.736496 9.759990 5.033679 7.658878 38 H 4.579181 11.773219 11.295931 6.817636 8.522603 39 H 2.673493 14.053233 13.177065 8.986868 9.937858 40 H 2.673744 13.256431 11.197322 8.613265 8.210726 41 H 4.593721 10.783837 8.886275 6.289863 6.408597 42 H 11.049258 5.198523 2.576441 4.789095 6.246654 43 H 11.269266 4.796669 3.546160 4.769361 7.312619 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633193 2.243273 0.000000 39 H 8.332283 4.693942 2.450941 0.000000 40 H 6.513226 6.336644 4.950816 4.297747 0.000000 41 H 4.096833 4.789742 4.289799 4.949459 2.475537 42 H 2.495794 7.477385 8.881634 10.716314 8.886656 43 H 3.193497 6.906280 8.548526 10.574653 9.391748 41 42 43 41 H 0.000000 42 H 6.535956 0.000000 43 H 7.007999 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200898 0.0637569 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3186845518 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000026 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2026 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1958. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2842 561. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001004 0.000000034 -0.000000489 2 9 0.000000563 0.000001902 -0.000000465 3 9 0.000001423 -0.000000103 0.000000616 4 8 -0.000000421 0.000000019 -0.000000297 5 1 -0.000000426 0.000000017 -0.000000159 6 7 0.000000892 -0.000000165 0.000000324 7 7 0.000000048 -0.000000076 0.000000062 8 7 0.000000361 -0.000000451 0.000000349 9 7 -0.000000345 -0.000000238 -0.000000045 10 7 -0.000000579 -0.000000590 -0.000000275 11 6 0.000000286 -0.000000085 0.000000231 12 6 0.000000933 -0.000000570 0.000000718 13 6 0.000000186 -0.000000675 0.000000395 14 6 -0.000000108 -0.000000301 0.000000129 15 6 0.000000624 0.000000273 0.000000109 16 6 0.000000266 0.000000955 -0.000000210 17 6 0.000000895 0.000001414 -0.000000171 18 6 0.000001372 0.000001273 0.000000140 19 6 0.000001388 0.000000797 0.000000370 20 6 0.000001054 0.000000250 0.000000413 21 6 0.000000214 -0.000000275 0.000000158 22 6 -0.000000363 -0.000000103 -0.000000087 23 6 -0.000001111 0.000000119 -0.000000580 24 6 -0.000000752 -0.000000074 -0.000000256 25 6 -0.000000702 -0.000000168 -0.000000250 26 6 -0.000001137 -0.000000062 -0.000000592 27 6 -0.000001184 -0.000000158 -0.000000426 28 6 -0.000000683 -0.000000414 -0.000000185 29 6 -0.000000164 -0.000000400 0.000000087 30 6 -0.000000230 -0.000000515 -0.000000007 31 6 -0.000000692 -0.000000295 0.000000176 32 1 0.000000158 0.000000277 -0.000000047 33 1 0.000001240 -0.000000702 0.000000841 34 1 -0.000000108 0.000000951 -0.000000429 35 1 0.000001597 0.000001574 0.000000099 36 1 0.000000386 -0.000000567 0.000000404 37 1 -0.000001595 0.000000186 -0.000000794 38 1 -0.000001588 0.000000071 -0.000000735 39 1 -0.000001542 -0.000000063 -0.000000654 40 1 0.000000196 -0.000000623 0.000000336 41 1 0.000000157 -0.000000470 0.000000245 42 1 0.000000602 -0.000000893 0.000000617 43 1 -0.000000106 -0.000001075 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001902 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 0.000000213 RMS 0.000000034 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 27 100 DE= -2.96D-11 DEPred=-3.83D-11 R= 7.72D-01 Trust test= 7.72D-01 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00044 0.00190 0.00306 0.00357 0.00935 Eigenvalues --- 0.01256 0.01502 0.01538 0.01586 0.01823 Eigenvalues --- 0.01870 0.01968 0.01987 0.02035 0.02116 Eigenvalues --- 0.02139 0.02162 0.02172 0.02188 0.02217 Eigenvalues --- 0.02232 0.02238 0.02252 0.02300 0.02428 Eigenvalues --- 0.02449 0.02538 0.02593 0.02645 0.02850 Eigenvalues --- 0.03145 0.03867 0.04169 0.05230 0.05639 Eigenvalues --- 0.05761 0.05898 0.06577 0.06751 0.07537 Eigenvalues --- 0.07775 0.08335 0.09210 0.10354 0.12522 Eigenvalues --- 0.13094 0.14248 0.15711 0.15892 0.15945 Eigenvalues --- 0.15975 0.16003 0.16007 0.16022 0.16129 Eigenvalues --- 0.16562 0.17873 0.19465 0.20510 0.21268 Eigenvalues --- 0.21988 0.22309 0.22874 0.22903 0.24008 Eigenvalues --- 0.24163 0.24337 0.24345 0.24659 0.24996 Eigenvalues --- 0.25297 0.25825 0.26184 0.26961 0.28062 Eigenvalues --- 0.29204 0.29971 0.30730 0.31896 0.32429 Eigenvalues --- 0.33240 0.34269 0.34387 0.35013 0.35120 Eigenvalues --- 0.35286 0.35361 0.35421 0.35474 0.35479 Eigenvalues --- 0.35542 0.35629 0.35781 0.35841 0.35990 Eigenvalues --- 0.36007 0.36252 0.36869 0.40755 0.42350 Eigenvalues --- 0.42774 0.43233 0.43966 0.46057 0.46465 Eigenvalues --- 0.46975 0.48104 0.48397 0.49132 0.49946 Eigenvalues --- 0.51138 0.51396 0.52023 0.52964 0.53464 Eigenvalues --- 0.54584 0.56407 0.57163 0.59424 0.60812 Eigenvalues --- 0.65013 0.67719 1.28930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.71197088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80962 0.19038 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 -0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08084 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 0.00000 -0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 -0.00000 2.05394 A42 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 -0.00000 -0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 -0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 -0.00000 2.07429 A61 2.10876 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 -0.00000 0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12967 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87138 0.00000 -0.00000 0.00001 0.00001 -0.87137 D21 -3.02773 0.00000 -0.00000 0.00001 0.00001 -3.02773 D22 1.18529 0.00000 -0.00000 0.00001 0.00001 1.18529 D23 2.25164 0.00000 -0.00000 0.00001 0.00001 2.25164 D24 0.09528 0.00000 -0.00000 0.00001 0.00001 0.09529 D25 -1.97489 0.00000 -0.00000 0.00001 0.00001 -1.97488 D26 -0.00793 -0.00000 -0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 -0.00000 -0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14052 0.00000 -0.00000 0.00000 0.00000 -3.14051 D30 1.14929 -0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 0.00000 -0.54578 D36 -0.92430 0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00000 0.00001 2.45077 D42 -0.07443 0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10019 -0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36107 -0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85491 -0.00000 -0.00000 0.00000 -0.00000 -2.85491 D48 0.30109 -0.00000 -0.00000 0.00000 0.00000 0.30109 D49 -0.25974 -0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 0.00000 0.00000 2.89627 D51 2.31863 -0.00000 -0.00000 0.00000 0.00000 2.31864 D52 -0.80855 -0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00000 -0.00000 0.03501 D54 3.04465 0.00000 0.00000 -0.00000 -0.00000 3.04465 D55 -2.51651 0.00000 0.00000 -0.00000 -0.00000 -2.51651 D56 0.49313 0.00000 0.00000 -0.00000 -0.00000 0.49313 D57 1.19641 0.00000 0.00000 -0.00000 0.00000 1.19641 D58 -2.07713 0.00000 0.00000 -0.00000 0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31373 -0.00000 -0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25823 -0.00000 -0.00000 0.00000 0.00000 -0.25823 D72 2.69314 -0.00000 -0.00000 0.00000 0.00000 2.69314 D73 2.76420 0.00000 -0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09337 0.00000 0.00000 0.00003 0.00004 -0.09333 D76 3.02130 0.00000 0.00000 0.00003 0.00003 3.02133 D77 1.24511 0.00000 0.00000 0.00003 0.00003 1.24514 D78 -1.92341 0.00000 0.00000 0.00003 0.00003 -1.92338 D79 -2.68969 0.00000 0.00000 0.00003 0.00003 -2.68966 D80 0.42498 0.00000 0.00000 0.00003 0.00003 0.42501 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 -0.00000 0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D85 -3.13933 -0.00000 -0.00001 0.00000 -0.00001 -3.13933 D86 0.00226 -0.00000 -0.00001 0.00000 -0.00000 0.00225 D87 0.00172 -0.00000 -0.00001 0.00000 -0.00001 0.00172 D88 -3.13988 -0.00000 -0.00001 0.00000 -0.00000 -3.13988 D89 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 -0.00000 0.00000 -0.00000 0.00051 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 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 0.000030 0.000004 NO Predicted change in Energy=-4.257038D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728856 5.277928 7.316790 2 9 0 -1.125666 7.880303 3.771365 3 9 0 3.832362 9.717975 3.954482 4 8 0 3.138748 5.678178 4.877470 5 1 0 3.377170 5.429821 3.958309 6 7 0 5.322734 7.403093 0.970481 7 7 0 4.498325 5.999974 2.520857 8 7 0 4.998405 7.112431 3.111063 9 7 0 2.015986 7.547907 8.471431 10 7 0 -0.444553 9.372463 15.439504 11 6 0 4.713139 6.224591 1.238926 12 6 0 5.480122 7.934858 2.169658 13 6 0 4.933347 7.261399 4.555588 14 6 0 3.529277 6.988485 5.058574 15 6 0 2.380145 8.045001 4.919170 16 6 0 1.043547 7.521091 4.564356 17 6 0 0.089434 8.349157 4.105262 18 6 0 0.282135 9.779890 4.196172 19 6 0 1.557717 10.217349 4.183363 20 6 0 2.589035 9.396520 4.382473 21 6 0 3.037543 7.616463 6.290600 22 6 0 2.288294 6.928977 7.362206 23 6 0 1.086627 5.483346 8.893710 24 6 0 1.331609 6.744130 9.356563 25 6 0 0.942203 7.293466 10.668430 26 6 0 0.248419 6.521610 11.607184 27 6 0 -0.110385 7.050912 12.833825 28 6 0 0.222769 8.373317 13.143681 29 6 0 0.915646 9.154594 12.215048 30 6 0 1.269335 8.614584 10.990493 31 6 0 -0.146556 8.926233 14.413893 32 1 0 4.420063 5.514102 0.479341 33 1 0 5.925471 8.891640 2.398539 34 1 0 0.837037 6.467188 4.690628 35 1 0 -0.579600 10.399867 4.437274 36 1 0 3.644147 8.421702 6.691003 37 1 0 0.576002 4.668834 9.384848 38 1 0 -0.017423 5.494984 11.384246 39 1 0 -0.647635 6.444908 13.553944 40 1 0 1.173679 10.179457 12.455496 41 1 0 1.805957 9.213386 10.265699 42 1 0 5.276783 8.258770 4.810330 43 1 0 5.594747 6.525110 5.018727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243157 0.000000 3 F 5.953476 5.290805 0.000000 4 O 2.845747 4.925246 4.201544 0.000000 5 H 3.744249 5.129848 4.312248 0.981520 0.000000 6 N 7.596574 7.046598 4.060068 4.796842 4.075064 7 N 5.585006 6.060419 4.040089 2.739640 1.910061 8 N 5.634136 6.207244 2.976554 2.938639 2.485439 9 N 2.562897 5.663134 5.330220 4.203931 5.167918 10 N 9.352401 11.782865 12.260388 11.749228 12.726658 11 C 6.836853 6.576190 4.511512 4.002035 3.132335 12 C 6.901031 6.797417 3.013340 4.231652 3.727853 13 C 4.671954 6.140821 2.758308 2.414702 2.476511 14 C 3.356645 4.911287 2.959897 1.379209 1.913936 15 C 3.718797 3.692600 2.416278 2.485773 2.959134 16 C 3.616258 2.337382 3.602185 2.807888 3.191629 17 C 4.736461 1.344537 3.988221 4.126591 4.399241 18 C 5.665591 2.402248 3.558983 5.044645 5.344054 19 C 5.851969 3.582188 2.340037 4.856492 5.126546 20 C 5.129613 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873240 3.241225 2.400860 3.215016 22 C 1.743845 5.045224 4.666395 2.908898 3.875517 23 C 1.715031 6.072731 7.061665 4.514348 5.441289 24 C 2.543270 6.206732 6.654322 4.946137 5.920546 25 C 3.989323 7.224262 7.701192 6.400717 7.377530 26 C 4.705945 8.070577 9.034670 7.372546 8.335849 27 C 6.079798 9.156793 10.074781 8.703151 9.672939 28 C 6.767746 9.481647 9.963867 9.170439 10.148175 29 C 6.299427 8.779895 8.778473 8.418296 9.386521 30 C 4.984027 7.641400 7.569150 7.034645 8.002330 31 C 8.197327 10.738529 11.218642 10.596530 11.574142 32 H 7.351809 6.869603 5.485850 4.583910 3.632899 33 H 7.406732 7.254377 2.735853 4.923135 4.572845 34 H 3.017683 2.587304 4.481238 2.440352 2.839840 35 H 6.313069 2.662672 4.490376 6.026129 6.370776 36 H 3.734068 5.618587 3.033858 3.327350 4.060818 37 H 2.444776 6.687331 8.098554 5.282319 6.154101 38 H 4.431794 8.054434 9.373148 7.234163 8.165295 39 H 6.775813 9.898875 11.087516 9.497672 10.454935 40 H 7.123166 9.272929 8.919013 9.030475 9.980811 41 H 4.918316 7.248992 6.647735 6.580808 7.521119 42 H 5.268353 6.497233 2.224433 3.351889 3.512467 43 H 4.667084 6.968243 3.799080 2.601765 2.691058 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630795 6.149635 0.000000 10 N 15.700085 14.237176 13.664699 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201549 14.603332 13 C 3.608974 2.433222 1.453643 4.891514 12.322258 14 C 4.483402 2.890712 2.442641 3.774997 11.368307 15 C 4.966188 3.797463 3.315754 3.605312 10.973537 16 C 5.589392 4.292455 4.233198 4.026362 11.131526 17 C 6.173275 5.240927 5.159062 4.839115 11.392863 18 C 6.439091 5.905142 5.525939 5.125019 11.274155 19 C 5.693681 5.403457 4.756961 5.071830 11.464015 20 C 4.805055 4.318278 3.555083 4.523863 11.465652 21 C 5.794074 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187360 7.247058 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251710 1.377638 6.860399 25 C 10.641959 8.983433 8.579006 2.458567 5.385952 26 C 11.818001 10.044658 9.751693 3.743064 4.826412 27 C 13.053036 11.344690 10.983425 4.878415 3.505829 28 C 13.233963 11.694337 11.182574 5.072164 2.591219 29 C 12.203708 10.805765 10.184395 4.219818 3.506384 30 C 10.876507 9.433838 8.845781 2.835659 4.827577 31 C 14.593095 13.098939 12.550477 6.472188 1.157498 32 H 2.150424 2.099996 3.132906 8.590079 16.197467 33 H 2.149049 3.226985 2.129020 7.346407 14.521541 34 H 5.902278 4.281497 4.497593 4.105161 11.208097 35 H 7.472406 6.986918 6.609101 5.580785 11.050921 36 H 6.048107 4.897398 4.045266 2.565999 9.703488 37 H 10.040379 8.016915 8.055383 3.346183 7.734632 38 H 11.857684 9.960254 9.809191 4.102894 5.626936 39 H 13.960909 12.182278 11.890211 5.843238 3.488146 40 H 12.523116 11.279114 10.552422 4.848434 3.489157 41 H 10.101780 8.806670 8.111384 2.457098 5.644322 42 H 3.934302 3.309055 2.068598 4.953967 12.122432 43 H 4.151282 2.777997 2.083207 5.076890 12.376315 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722388 4.145093 2.695378 1.567215 0.000000 16 C 5.119112 5.058555 3.898469 2.589744 1.478807 17 C 5.840233 5.742623 4.984928 3.820046 2.449962 18 C 6.404628 5.876221 5.301485 4.368021 2.816774 19 C 5.879499 4.964880 4.502340 3.883118 2.436575 20 C 4.945183 3.923186 3.175612 2.672041 1.469110 21 C 5.501304 4.801013 2.594303 1.467668 1.580075 22 C 6.623488 6.177549 3.870906 2.617309 2.687447 23 C 8.502750 8.397950 6.064489 4.789599 4.902268 24 C 8.809126 8.383292 6.024072 4.833442 4.741534 25 C 10.211660 9.655734 7.300486 6.185180 5.973815 26 C 11.292597 10.882779 8.498285 7.339367 7.182932 27 C 12.585344 12.073093 9.696017 8.585195 8.356597 28 C 12.903629 12.176254 9.858055 8.844191 8.509092 29 C 11.978361 11.100993 8.854007 7.920747 7.523682 30 C 10.614373 9.797952 7.527556 6.552801 6.198329 31 C 14.300184 13.511610 11.214422 10.236631 9.864611 32 H 1.080583 3.137030 4.464561 4.892513 5.502617 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195889 5.483391 4.174776 2.766820 2.218762 35 H 7.461598 6.923769 6.344806 5.376468 3.812835 36 H 5.974545 4.904119 2.751061 2.175347 2.208845 37 H 9.267812 9.315377 7.002114 5.728810 5.881812 38 H 11.217757 11.003845 8.617477 7.404307 7.351743 39 H 13.433024 13.014274 10.620002 9.482268 9.289084 40 H 12.408875 11.374627 9.222728 8.393188 7.925129 41 H 9.943200 8.982204 6.796777 5.918967 5.502743 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639135 3.742177 4.081582 3.659910 2.647775 22 C 3.118968 4.178466 4.709156 4.631650 3.880468 23 C 4.785140 5.668906 6.416725 6.694780 6.158037 24 C 4.863321 5.629855 6.078393 6.235092 5.775627 25 C 6.109157 6.702004 6.964776 7.140311 6.829945 26 C 7.157697 7.722956 8.095717 8.395587 8.120349 27 C 8.362819 8.826844 9.066997 9.361591 9.176824 28 C 8.660530 9.039434 9.057587 9.244990 9.132630 29 C 7.824179 8.191458 8.068129 8.127095 8.012990 30 C 6.522418 6.990638 6.963856 6.999217 6.783728 31 C 10.020187 10.327467 10.262276 10.451568 10.408363 32 H 5.667117 6.319746 7.009581 6.635762 5.801747 33 H 5.513832 6.104630 5.988965 4.901058 3.914422 34 H 1.081342 2.107931 3.395055 3.852324 3.427163 35 H 3.307281 2.182486 1.088618 2.160071 3.324147 36 H 3.478053 4.396283 4.401361 3.723681 2.718979 37 H 5.620596 6.454111 7.289143 7.668457 7.171268 38 H 7.193168 7.819292 8.373683 8.754114 8.428549 39 H 9.210372 9.666800 9.977699 10.339376 10.163855 40 H 8.327901 8.616959 8.316906 8.281130 8.233464 41 H 5.995868 6.453241 6.283479 6.169633 5.937937 42 H 4.304063 5.235826 5.257138 4.249773 2.949834 43 H 4.681010 5.871119 6.284428 5.534264 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228454 32 H 6.332616 7.343034 9.050655 9.479271 10.912341 33 H 5.011421 6.459032 8.787384 8.609846 9.786634 34 H 2.953467 3.075179 4.323903 4.700239 6.035554 35 H 4.926040 5.369089 6.841659 6.420010 7.126914 36 H 1.084759 2.125342 4.475127 3.907338 4.938961 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475676 6.206993 7.351036 43 H 3.057451 4.072793 6.035223 6.085979 7.359054 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248397 13.644702 12.777361 11.402824 33 H 11.074525 12.194877 12.175694 11.024125 9.776401 34 H 6.941771 8.218881 8.687045 7.990321 6.669819 35 H 8.193540 9.051946 8.975088 8.017495 7.039209 36 H 6.269782 7.328699 7.303781 6.204589 4.915541 37 H 2.911850 4.247454 5.289309 5.314832 4.315988 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631304 9.739454 9.746841 8.640131 7.374324 43 H 8.484752 9.690241 9.914076 8.977484 7.664012 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462519 4.166214 0.000000 34 H 10.077511 5.610827 6.084717 0.000000 35 H 10.094158 8.033216 6.981915 4.187721 0.000000 36 H 8.617831 6.902241 4.883700 3.962511 5.180007 37 H 6.628637 9.736495 9.759990 5.033678 7.658892 38 H 4.579181 11.773216 11.295936 6.817610 8.522578 39 H 2.673493 14.053228 13.177074 8.986831 9.937807 40 H 2.673744 13.256426 11.197338 8.613213 8.210630 41 H 4.593722 10.783833 8.886288 6.289819 6.408522 42 H 11.049278 5.198523 2.576442 4.789095 6.246653 43 H 11.269299 4.796670 3.546156 4.769361 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633197 2.243272 0.000000 39 H 8.332291 4.693942 2.450941 0.000000 40 H 6.513240 6.336644 4.950816 4.297747 0.000000 41 H 4.096847 4.789743 4.289799 4.949459 2.475537 42 H 2.495792 7.477379 8.881639 10.716325 8.886679 43 H 3.193495 6.906271 8.548535 10.574673 9.391786 41 42 43 41 H 0.000000 42 H 6.535975 0.000000 43 H 7.008029 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200910 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3193734157 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000027 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2385 2001. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3307 1211. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001115 0.000000182 -0.000000515 2 9 0.000000635 0.000001948 -0.000000506 3 9 0.000001324 -0.000000144 0.000000684 4 8 -0.000000429 -0.000000100 -0.000000183 5 1 -0.000000447 0.000000082 -0.000000209 6 7 0.000000850 -0.000000200 0.000000601 7 7 0.000000039 -0.000000291 0.000000055 8 7 0.000000360 -0.000000397 0.000000408 9 7 -0.000000054 -0.000000212 -0.000000051 10 7 -0.000000623 -0.000000381 0.000000227 11 6 0.000000443 0.000000071 0.000000143 12 6 0.000000863 -0.000000464 0.000000327 13 6 0.000000240 -0.000000758 0.000000396 14 6 0.000000027 -0.000000052 0.000000120 15 6 0.000000435 0.000000156 0.000000177 16 6 0.000000400 0.000000962 -0.000000148 17 6 0.000000698 0.000001145 -0.000000200 18 6 0.000001307 0.000001489 0.000000066 19 6 0.000001577 0.000000649 0.000000381 20 6 0.000001244 0.000000313 0.000000454 21 6 0.000000039 -0.000000197 0.000000130 22 6 -0.000000326 -0.000000160 -0.000000158 23 6 -0.000001259 0.000000055 -0.000000667 24 6 -0.000000749 -0.000000178 -0.000000237 25 6 -0.000000732 -0.000000169 -0.000000260 26 6 -0.000001264 -0.000000098 -0.000000428 27 6 -0.000001137 0.000000096 -0.000000357 28 6 -0.000000656 -0.000000277 -0.000000019 29 6 -0.000000279 -0.000000596 0.000000309 30 6 -0.000000230 -0.000000298 0.000000114 31 6 -0.000000513 -0.000000757 -0.000000804 32 1 0.000000190 0.000000232 0.000000010 33 1 0.000001223 -0.000000706 0.000000877 34 1 -0.000000111 0.000000972 -0.000000436 35 1 0.000001525 0.000001584 0.000000083 36 1 0.000000359 -0.000000595 0.000000384 37 1 -0.000001627 0.000000208 -0.000000781 38 1 -0.000001582 0.000000062 -0.000000758 39 1 -0.000001499 -0.000000062 -0.000000705 40 1 0.000000224 -0.000000677 0.000000304 41 1 0.000000163 -0.000000478 0.000000213 42 1 0.000000586 -0.000000880 0.000000609 43 1 -0.000000121 -0.000001076 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 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 0.000000438 RMS 0.000000097 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 27 101 DE= 2.14D-11 DEPred=-4.26D-12 R=-5.02D+00 Trust test=-5.02D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00054 0.00192 0.00288 0.00585 0.00965 Eigenvalues --- 0.01214 0.01509 0.01538 0.01584 0.01825 Eigenvalues --- 0.01873 0.01964 0.01984 0.02048 0.02116 Eigenvalues --- 0.02142 0.02167 0.02175 0.02188 0.02216 Eigenvalues --- 0.02233 0.02240 0.02258 0.02307 0.02423 Eigenvalues --- 0.02460 0.02539 0.02596 0.02645 0.02864 Eigenvalues --- 0.03244 0.03816 0.04224 0.05294 0.05613 Eigenvalues --- 0.05763 0.05874 0.06541 0.06762 0.07534 Eigenvalues --- 0.07799 0.08524 0.09145 0.09923 0.12416 Eigenvalues --- 0.13019 0.14205 0.15700 0.15890 0.15940 Eigenvalues --- 0.15995 0.16007 0.16010 0.16023 0.16126 Eigenvalues --- 0.16601 0.17652 0.19387 0.20524 0.21255 Eigenvalues --- 0.21980 0.22329 0.22866 0.22902 0.23978 Eigenvalues --- 0.24162 0.24345 0.24374 0.24700 0.24996 Eigenvalues --- 0.25296 0.25856 0.26185 0.26877 0.27877 Eigenvalues --- 0.29183 0.29976 0.30763 0.31725 0.32464 Eigenvalues --- 0.33242 0.34126 0.34401 0.35010 0.35107 Eigenvalues --- 0.35301 0.35367 0.35410 0.35465 0.35475 Eigenvalues --- 0.35536 0.35632 0.35777 0.35837 0.35976 Eigenvalues --- 0.35995 0.36228 0.36745 0.40880 0.42447 Eigenvalues --- 0.42776 0.43430 0.43757 0.46050 0.46474 Eigenvalues --- 0.46957 0.47769 0.48272 0.49093 0.49927 Eigenvalues --- 0.51054 0.51396 0.52122 0.52971 0.53355 Eigenvalues --- 0.54529 0.56375 0.56991 0.59397 0.60714 Eigenvalues --- 0.64989 0.67352 1.33013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.85103358D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.43085105D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 -0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15127 A28 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94634 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08084 A30 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05394 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 0.00001 0.00001 3.13975 D5 -0.81310 -0.00000 0.00000 0.00001 0.00001 -0.81309 D6 1.73458 -0.00000 0.00000 0.00001 0.00001 1.73459 D7 2.95564 0.00000 0.00000 0.00001 0.00001 2.95565 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12967 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00001 -0.00001 -0.87138 D21 -3.02773 -0.00000 0.00000 -0.00001 -0.00001 -3.02774 D22 1.18529 -0.00000 0.00000 -0.00001 -0.00001 1.18528 D23 2.25164 -0.00000 0.00000 -0.00001 -0.00001 2.25163 D24 0.09529 -0.00000 0.00000 -0.00001 -0.00001 0.09527 D25 -1.97488 -0.00000 0.00000 -0.00001 -0.00001 -1.97489 D26 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 0.00000 0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D30 1.14929 -0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 -0.00000 -1.35165 D32 -2.66014 -0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 -0.00000 -3.01954 D34 0.76272 -0.00000 0.00000 -0.00000 -0.00000 0.76271 D35 -0.54578 -0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 -0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36107 D46 0.21177 -0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85491 0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 0.00000 0.00000 -0.00001 -0.00001 0.30108 D49 -0.25974 0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89627 -0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31864 0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 0.00000 -0.00001 -0.00001 -0.80855 D53 0.03501 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04465 -0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51651 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49313 -0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19641 -0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 -0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31373 -0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25823 0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09333 -0.00000 0.00000 -0.00003 -0.00003 -0.09337 D76 3.02133 -0.00000 0.00000 -0.00003 -0.00003 3.02130 D77 1.24514 -0.00000 0.00000 -0.00003 -0.00003 1.24511 D78 -1.92338 -0.00000 0.00000 -0.00003 -0.00003 -1.92341 D79 -2.68966 -0.00000 0.00000 -0.00003 -0.00003 -2.68969 D80 0.42501 -0.00000 0.00000 -0.00003 -0.00003 0.42498 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13557 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.14028 -0.00000 0.00000 -0.00001 -0.00001 3.14027 D84 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13933 0.00000 0.00000 -0.00005 -0.00005 -3.13938 D86 0.00225 -0.00000 0.00000 -0.00005 -0.00005 0.00220 D87 0.00172 -0.00000 0.00000 -0.00006 -0.00006 0.00166 D88 -3.13988 -0.00000 0.00000 -0.00006 -0.00006 -3.13994 D89 -3.14139 -0.00000 0.00000 -0.00001 -0.00001 -3.14140 D90 0.00051 -0.00000 0.00000 -0.00001 -0.00001 0.00051 D91 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D92 -3.14107 0.00000 0.00000 -0.00001 -0.00001 -3.14108 D93 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00007 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14100 D100 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000304 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.762375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728810 5.277948 7.316774 2 9 0 -1.125671 7.880247 3.771310 3 9 0 3.832328 9.717988 3.954469 4 8 0 3.138760 5.678185 4.877478 5 1 0 3.377200 5.429821 3.958324 6 7 0 5.322758 7.403094 0.970498 7 7 0 4.498374 5.999969 2.520883 8 7 0 4.998418 7.112446 3.111081 9 7 0 2.015970 7.547916 8.471429 10 7 0 -0.444469 9.372440 15.439545 11 6 0 4.713195 6.224577 1.238952 12 6 0 5.480120 7.934876 2.169672 13 6 0 4.933341 7.261429 4.555604 14 6 0 3.529270 6.988499 5.058576 15 6 0 2.380126 8.044998 4.919153 16 6 0 1.043538 7.521068 4.564326 17 6 0 0.089418 8.349119 4.105220 18 6 0 0.282099 9.779856 4.196129 19 6 0 1.557674 10.217331 4.183330 20 6 0 2.589002 9.396518 4.382452 21 6 0 3.037515 7.616479 6.290593 22 6 0 2.288266 6.928991 7.362199 23 6 0 1.086588 5.483364 8.893697 24 6 0 1.331587 6.744141 9.356558 25 6 0 0.942198 7.293472 10.668432 26 6 0 0.248354 6.521637 11.607161 27 6 0 -0.110427 7.050933 12.833811 28 6 0 0.222809 8.373309 13.143702 29 6 0 0.915744 9.154565 12.215096 30 6 0 1.269410 8.614562 10.990530 31 6 0 -0.146492 8.926217 14.413925 32 1 0 4.420145 5.514071 0.479372 33 1 0 5.925439 8.891673 2.398547 34 1 0 0.837043 6.467162 4.690596 35 1 0 -0.579647 10.399820 4.437222 36 1 0 3.644105 8.421728 6.690998 37 1 0 0.575960 4.668853 9.384833 38 1 0 -0.017555 5.495036 11.384194 39 1 0 -0.647724 6.444946 13.553910 40 1 0 1.173840 10.179404 12.455571 41 1 0 1.806077 9.213346 10.265755 42 1 0 5.276757 8.258808 4.810339 43 1 0 5.594748 6.525155 5.018757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243123 0.000000 3 F 5.953473 5.290803 0.000000 4 O 2.845754 4.925247 4.201547 0.000000 5 H 3.744255 5.129855 4.312253 0.981520 0.000000 6 N 7.596573 7.046592 4.060074 4.796838 4.075059 7 N 5.585014 6.060438 4.040106 2.739642 1.910062 8 N 5.634144 6.207245 2.976561 2.938638 2.485436 9 N 2.562897 5.663168 5.330224 4.203931 5.167919 10 N 9.352401 11.782970 12.260398 11.749226 12.726658 11 C 6.836855 6.576202 4.511527 4.002032 3.132332 12 C 6.901033 6.797404 3.013338 4.231647 3.727848 13 C 4.671967 6.140820 2.758310 2.414702 2.476510 14 C 3.356650 4.911287 2.959900 1.379209 1.913937 15 C 3.718785 3.692600 2.416279 2.485773 2.959138 16 C 3.616234 2.337382 3.602185 2.807888 3.191634 17 C 4.736431 1.344537 3.988221 4.126592 4.399249 18 C 5.665560 2.402249 3.558983 5.044646 5.344063 19 C 5.851945 3.582187 2.340037 4.856493 5.126554 20 C 5.129600 4.058493 1.353651 3.791212 4.066426 21 C 2.869578 4.873241 3.241226 2.400860 3.215017 22 C 1.743846 5.045229 4.666396 2.908899 3.875519 23 C 1.715030 6.072724 7.061664 4.514352 5.441293 24 C 2.543270 6.206758 6.654324 4.946139 5.920548 25 C 3.989324 7.224312 7.701196 6.400718 7.377532 26 C 4.705946 8.070584 9.034667 7.372550 8.335853 27 C 6.079800 9.156823 10.074781 8.703154 9.672942 28 C 6.767746 9.481732 9.963875 9.170438 10.148176 29 C 6.299427 8.780021 8.778488 8.418293 9.386520 30 C 4.984026 7.641516 7.569164 7.034642 8.002329 31 C 8.197327 10.738626 11.218650 10.596528 11.574142 32 H 7.351810 6.869624 5.485868 4.583909 3.632897 33 H 7.406731 7.254351 2.735837 4.923128 4.572838 34 H 3.017663 2.587304 4.481237 2.440351 2.839841 35 H 6.313032 2.662673 4.490376 6.026128 6.370783 36 H 3.734073 5.618589 3.033860 3.327350 4.060819 37 H 2.444776 6.687320 8.098552 5.282324 6.154106 38 H 4.431796 8.054387 9.373138 7.234170 8.165301 39 H 6.775814 9.898878 11.087512 9.497676 10.454939 40 H 7.123166 9.273093 8.919035 9.030470 9.980808 41 H 4.918314 7.249146 6.647758 6.580801 7.521115 42 H 5.268366 6.497229 2.224431 3.351889 3.512465 43 H 4.667107 6.968244 3.799081 2.601768 2.691058 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184438 1.354985 0.000000 9 N 8.198767 6.630797 6.149631 0.000000 10 N 15.700081 14.237173 13.664685 7.611655 0.000000 11 C 1.353712 1.319069 2.091538 7.831665 15.432673 12 C 1.321201 2.197963 1.339657 7.201542 14.603317 13 C 3.608974 2.433221 1.453642 4.891504 12.322231 14 C 4.483399 2.890716 2.442641 3.774995 11.368302 15 C 4.966186 3.797476 3.315755 3.605324 10.973563 16 C 5.589387 4.292470 4.233198 4.026387 11.131582 17 C 6.173272 5.240947 5.159065 4.839143 11.392943 18 C 6.439095 5.905165 5.525946 5.125042 11.274232 19 C 5.693687 5.403480 4.756968 5.071844 11.464066 20 C 4.805058 4.318297 3.555088 4.523873 11.465681 21 C 5.794073 4.354071 3.769415 2.409211 9.945397 22 C 7.091315 5.402407 5.044857 1.299078 8.870277 23 C 9.187359 7.247063 7.169028 2.303136 7.766413 24 C 9.310728 7.570257 7.251708 1.377638 6.860398 25 C 10.641957 8.983435 8.579000 2.458567 5.385952 26 C 11.818000 10.044663 9.751694 3.743064 4.826412 27 C 13.053035 11.344693 10.983422 4.878415 3.505828 28 C 13.233960 11.694336 11.182563 5.072163 2.591219 29 C 12.203704 10.805761 10.184378 4.219817 3.506383 30 C 10.876503 9.433834 8.845766 2.835658 4.827576 31 C 14.593091 13.098937 12.550464 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590085 16.197477 33 H 2.149050 3.226985 2.129019 7.346395 14.521518 34 H 5.902265 4.281504 4.497588 4.105191 11.208159 35 H 7.472411 6.986942 6.609107 5.580808 11.051014 36 H 6.048108 4.897403 4.045267 2.565990 9.703472 37 H 10.040379 8.016921 8.055386 3.346183 7.734632 38 H 11.857684 9.960263 9.809199 4.102894 5.626935 39 H 13.960908 12.182283 11.890212 5.843238 3.488145 40 H 12.523111 11.279106 10.552399 4.848433 3.489157 41 H 10.101775 8.806663 8.111362 2.457096 5.644322 42 H 3.934303 3.309055 2.068598 4.953956 12.122402 43 H 4.151283 2.777990 2.083206 5.076872 12.376267 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481911 2.538734 0.000000 14 C 4.071214 3.612093 1.516208 0.000000 15 C 4.722396 4.145086 2.695377 1.567214 0.000000 16 C 5.119119 5.058544 3.898468 2.589744 1.478807 17 C 5.840247 5.742613 4.984927 3.820046 2.449963 18 C 6.404648 5.876215 5.301486 4.368021 2.816774 19 C 5.879520 4.964876 4.502341 3.883118 2.436575 20 C 4.945199 3.923181 3.175612 2.672041 1.469110 21 C 5.501307 4.801009 2.594303 1.467668 1.580075 22 C 6.623491 6.177546 3.870906 2.617309 2.687449 23 C 8.502752 8.397949 6.064493 4.789601 4.902265 24 C 8.809128 8.383287 6.024066 4.833442 4.741542 25 C 10.211662 9.655727 7.300474 6.185179 5.973829 26 C 11.292600 10.882776 8.498285 7.339369 7.182933 27 C 12.585347 12.073087 9.696011 8.585195 8.356604 28 C 12.903631 12.176243 9.858034 8.844188 8.509114 29 C 11.978363 11.100978 8.853974 7.920741 7.523718 30 C 10.614375 9.797938 7.527525 6.552795 6.198363 31 C 14.300186 13.511597 11.214398 10.236627 9.864635 32 H 1.080583 3.137030 4.464560 4.892515 5.502629 33 H 3.150809 1.079886 2.880078 4.054560 4.431654 34 H 5.195888 5.483375 4.174774 2.766819 2.218763 35 H 7.461619 6.923764 6.344805 5.376467 3.812834 36 H 5.974548 4.904117 2.751060 2.175347 2.208846 37 H 9.267814 9.315377 7.002119 5.728813 5.881808 38 H 11.217761 11.003847 8.617491 7.404312 7.351729 39 H 13.433027 13.014271 10.620002 9.482269 9.289083 40 H 12.408877 11.374607 9.222685 8.393179 7.925176 41 H 9.943201 8.982185 6.796734 5.918957 5.502792 42 H 4.148554 2.668223 1.085169 2.174631 2.906550 43 H 3.892867 3.180840 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436975 2.724302 2.345947 1.333050 0.000000 21 C 2.639137 3.742177 4.081581 3.659907 2.647774 22 C 3.118973 4.178470 4.709155 4.631647 3.880467 23 C 4.785137 5.668898 6.416712 6.694768 6.158031 24 C 4.863339 5.629875 6.078406 6.235099 5.775632 25 C 6.109188 6.702043 6.964808 7.140331 6.829957 26 C 7.157702 7.722957 8.095710 8.395579 8.120344 27 C 8.362837 8.826864 9.067009 9.361596 9.176828 28 C 8.660578 9.039499 9.057647 9.245029 9.132653 29 C 7.824252 8.191559 8.068229 8.127165 8.013030 30 C 6.522487 6.990732 6.963949 6.999282 6.783766 31 C 10.020240 10.327540 10.262346 10.451614 10.408389 32 H 5.667131 6.319769 7.009610 6.635790 5.801768 33 H 5.513811 6.104608 5.988944 4.901039 3.914404 34 H 1.081342 2.107930 3.395055 3.852323 3.427162 35 H 3.307280 2.182487 1.088617 2.160071 3.324147 36 H 3.478055 4.396284 4.401360 3.723679 2.718978 37 H 5.620591 6.454100 7.289126 7.668443 7.171260 38 H 7.193143 7.819251 8.373635 8.754077 8.428528 39 H 9.210376 9.666799 9.977689 10.339364 10.163849 40 H 8.327993 8.617092 8.317044 8.281228 8.233520 41 H 5.995962 6.453371 6.283614 6.169732 5.937995 42 H 4.304059 5.235822 5.257134 4.249769 2.949830 43 H 4.681011 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727249 3.023828 2.507612 1.399414 27 C 7.283068 5.975545 4.406202 3.776879 2.419858 28 C 7.447178 6.306977 5.211568 4.269197 2.794733 29 C 6.478221 5.512495 4.953644 3.762221 2.420028 30 C 5.119743 4.128438 3.772867 2.484392 1.398604 31 C 8.822801 7.722940 6.621679 5.702906 4.228453 32 H 6.332621 7.343039 9.050658 9.479277 10.912348 33 H 5.011412 6.459024 8.787378 8.609836 9.786620 34 H 2.953472 3.075191 4.323909 4.700265 6.035592 35 H 4.926037 5.369085 6.841641 6.420022 7.126949 36 H 1.084759 2.125340 4.475126 3.907332 4.938952 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852781 2.724306 2.737107 2.160512 39 H 8.228563 6.869616 5.064589 4.650264 3.402033 40 H 6.931725 6.144068 5.894688 4.629233 3.402371 41 H 4.457391 3.725778 4.038932 2.673715 2.143444 42 H 2.760063 4.148672 6.475679 6.206987 7.351023 43 H 3.057449 4.072791 6.035229 6.085968 7.359032 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406185 1.384285 0.000000 31 C 3.716965 2.452498 1.433720 2.452619 3.717733 32 H 11.926723 13.248404 13.644711 12.777372 11.402834 33 H 11.074517 12.194865 12.175675 11.024100 9.776378 34 H 6.941786 8.218908 8.687099 7.990396 6.669890 35 H 8.193529 9.051957 8.975160 8.017617 7.039319 36 H 6.269779 7.328693 7.303767 6.204568 4.915520 37 H 2.911851 4.247455 5.289310 5.314833 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397453 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145743 41 H 3.386911 3.865738 3.390425 2.143846 1.082522 42 H 8.631303 9.739447 9.746818 8.640095 7.374290 43 H 8.484751 9.690229 9.914038 8.977425 7.663957 31 32 33 34 35 31 C 0.000000 32 H 15.055520 0.000000 33 H 13.462498 4.166214 0.000000 34 H 10.077570 5.610830 6.084695 0.000000 35 H 10.094243 8.033247 6.981894 4.187721 0.000000 36 H 8.617815 6.902246 4.883694 3.962516 5.180004 37 H 6.628638 9.736498 9.759986 5.033681 7.658869 38 H 4.579181 11.773219 11.295936 6.817596 8.522516 39 H 2.673492 14.053234 13.177066 8.986844 9.937790 40 H 2.673744 13.256439 11.197307 8.613304 8.210799 41 H 4.593722 10.783844 8.886258 6.289909 6.408682 42 H 11.049250 5.198523 2.576441 4.789092 6.246649 43 H 11.269255 4.796665 3.546162 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633202 2.243274 0.000000 39 H 8.332288 4.693944 2.450941 0.000000 40 H 6.513213 6.336644 4.950816 4.297746 0.000000 41 H 4.096816 4.789742 4.289798 4.949458 2.475537 42 H 2.495791 7.477384 8.881652 10.716324 8.886630 43 H 3.193491 6.906280 8.548559 10.574674 9.391707 41 42 43 41 H 0.000000 42 H 6.535926 0.000000 43 H 7.007952 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200893 0.0637568 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3183944348 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000007 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3307 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1748. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3269 1785. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000895 0.000000253 -0.000000530 2 9 0.000000587 0.000001955 -0.000000479 3 9 0.000001220 -0.000000205 0.000000709 4 8 -0.000000585 -0.000000078 0.000000082 5 1 -0.000000404 0.000000050 -0.000000387 6 7 0.000000771 -0.000000379 0.000000638 7 7 -0.000000037 -0.000000203 0.000000120 8 7 0.000000282 -0.000000493 0.000000294 9 7 -0.000000251 -0.000000223 -0.000000024 10 7 -0.000000634 -0.000000463 -0.000000061 11 6 0.000000436 0.000000191 -0.000000087 12 6 0.000001019 -0.000000412 0.000000622 13 6 0.000000409 -0.000000793 0.000000509 14 6 0.000000304 -0.000000099 -0.000000006 15 6 0.000000298 0.000000247 0.000000092 16 6 0.000000497 0.000000687 -0.000000170 17 6 0.000000759 0.000001664 -0.000000164 18 6 0.000001167 0.000001063 0.000000073 19 6 0.000001594 0.000000667 0.000000452 20 6 0.000001381 0.000000453 0.000000305 21 6 -0.000000065 -0.000000291 0.000000215 22 6 -0.000000338 -0.000000160 -0.000000139 23 6 -0.000001305 -0.000000045 -0.000000367 24 6 -0.000000702 -0.000000124 -0.000000390 25 6 -0.000000735 -0.000000277 -0.000000244 26 6 -0.000001258 -0.000000116 -0.000000303 27 6 -0.000001112 -0.000000375 -0.000000693 28 6 -0.000000619 -0.000000270 -0.000000233 29 6 -0.000000169 -0.000000585 -0.000000090 30 6 -0.000000163 -0.000000102 0.000000128 31 6 -0.000000657 -0.000000434 -0.000000013 32 1 0.000000139 0.000000267 -0.000000015 33 1 0.000001256 -0.000000734 0.000000746 34 1 -0.000000128 0.000001022 -0.000000383 35 1 0.000001540 0.000001648 0.000000085 36 1 0.000000385 -0.000000561 0.000000318 37 1 -0.000001593 0.000000204 -0.000000796 38 1 -0.000001560 0.000000082 -0.000000730 39 1 -0.000001539 -0.000000104 -0.000000632 40 1 0.000000193 -0.000000545 0.000000315 41 1 0.000000101 -0.000000487 0.000000290 42 1 0.000000625 -0.000000902 0.000000593 43 1 -0.000000210 -0.000000991 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001955 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 0.000000220 RMS 0.000000066 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 27 102 DE= 1.09D-11 DEPred=-4.76D-11 R=-2.29D-01 Trust test=-2.29D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00082 0.00189 0.00256 0.00355 0.00948 Eigenvalues --- 0.01225 0.01514 0.01548 0.01579 0.01824 Eigenvalues --- 0.01873 0.01970 0.01984 0.02039 0.02116 Eigenvalues --- 0.02137 0.02156 0.02172 0.02187 0.02216 Eigenvalues --- 0.02233 0.02239 0.02254 0.02303 0.02434 Eigenvalues --- 0.02446 0.02538 0.02591 0.02649 0.02855 Eigenvalues --- 0.03166 0.03817 0.04267 0.05281 0.05606 Eigenvalues --- 0.05791 0.05871 0.06552 0.06754 0.07537 Eigenvalues --- 0.07806 0.08511 0.09198 0.10134 0.12511 Eigenvalues --- 0.13196 0.14169 0.15773 0.15875 0.15945 Eigenvalues --- 0.15994 0.16006 0.16011 0.16023 0.16133 Eigenvalues --- 0.16605 0.17770 0.19437 0.20557 0.21243 Eigenvalues --- 0.22003 0.22472 0.22676 0.22915 0.23982 Eigenvalues --- 0.24165 0.24335 0.24393 0.24621 0.24996 Eigenvalues --- 0.25248 0.25812 0.26147 0.27333 0.28074 Eigenvalues --- 0.29044 0.29947 0.30820 0.31833 0.32415 Eigenvalues --- 0.33235 0.34023 0.34413 0.35012 0.35088 Eigenvalues --- 0.35297 0.35361 0.35412 0.35475 0.35485 Eigenvalues --- 0.35551 0.35643 0.35791 0.35847 0.35989 Eigenvalues --- 0.36053 0.36256 0.36688 0.40824 0.42351 Eigenvalues --- 0.42776 0.43059 0.43749 0.46054 0.46575 Eigenvalues --- 0.46911 0.47668 0.48299 0.49432 0.49833 Eigenvalues --- 0.51173 0.51603 0.52069 0.53064 0.53512 Eigenvalues --- 0.54630 0.56405 0.57142 0.59467 0.60723 Eigenvalues --- 0.64930 0.67611 1.33212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-5.54070706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65949 0.34051 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 -0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15127 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94634 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08084 -0.00000 -0.00000 0.00000 0.00000 2.08084 A30 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05394 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 A43 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14696 0.00000 -0.00000 0.00000 0.00000 2.14696 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10876 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13975 -0.00000 -0.00000 -0.00000 -0.00000 3.13975 D5 -0.81309 -0.00000 -0.00000 -0.00000 -0.00001 -0.81310 D6 1.73459 0.00000 -0.00000 -0.00000 -0.00001 1.73458 D7 2.95565 -0.00000 -0.00000 -0.00001 -0.00001 2.95564 D8 -0.00823 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12967 0.00000 -0.00000 0.00000 -0.00000 -3.12967 D19 0.00973 0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87138 0.00000 0.00000 0.00000 0.00001 -0.87138 D21 -3.02774 0.00000 0.00000 0.00000 0.00000 -3.02773 D22 1.18528 0.00000 0.00000 0.00000 0.00000 1.18528 D23 2.25163 0.00000 0.00001 0.00000 0.00001 2.25163 D24 0.09527 0.00000 0.00000 0.00000 0.00001 0.09528 D25 -1.97489 0.00000 0.00000 0.00000 0.00000 -1.97489 D26 -0.00793 -0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 0.00000 -3.12562 D28 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D30 1.14929 0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35165 0.00000 0.00000 0.00000 0.00001 -1.35164 D32 -2.66014 0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01954 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76271 0.00000 0.00000 0.00000 0.00001 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85794 0.00000 0.00000 0.00000 0.00001 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00000 -0.00000 2.45076 D42 -0.07442 -0.00000 0.00000 -0.00000 -0.00000 -0.07443 D43 0.10018 0.00000 -0.00000 0.00000 0.00000 0.10019 D44 2.67303 0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36107 0.00000 -0.00000 0.00000 0.00000 -2.36107 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 0.00000 0.00000 0.00000 -2.85491 D48 0.30108 0.00000 0.00000 0.00000 0.00001 0.30109 D49 -0.25974 -0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 0.00000 0.00000 0.00000 2.31864 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 -0.00000 -0.00000 0.03501 D54 3.04466 0.00000 -0.00000 -0.00000 -0.00000 3.04465 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51651 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49313 D57 1.19642 0.00000 -0.00000 -0.00000 -0.00001 1.19641 D58 -2.07713 0.00000 -0.00000 -0.00000 -0.00001 -2.07713 D59 -0.21352 0.00000 0.00000 -0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25823 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09337 0.00000 0.00001 -0.00002 -0.00001 -0.09337 D76 3.02130 0.00000 0.00001 -0.00002 -0.00001 3.02129 D77 1.24511 0.00000 0.00001 -0.00002 -0.00001 1.24510 D78 -1.92341 0.00000 0.00001 -0.00002 -0.00001 -1.92341 D79 -2.68969 0.00000 0.00001 -0.00002 -0.00001 -2.68970 D80 0.42498 0.00000 0.00001 -0.00002 -0.00001 0.42497 D81 0.00550 -0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.14027 0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13938 0.00000 0.00002 0.00002 0.00004 -3.13935 D86 0.00220 0.00000 0.00002 0.00002 0.00004 0.00224 D87 0.00166 0.00000 0.00002 0.00002 0.00004 0.00170 D88 -3.13994 0.00000 0.00002 0.00002 0.00004 -3.13990 D89 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D90 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D91 0.00020 0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14100 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D103 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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=-1.092917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728792 5.277954 7.316769 2 9 0 -1.125665 7.880260 3.771291 3 9 0 3.832341 9.717985 3.954480 4 8 0 3.138752 5.678184 4.877480 5 1 0 3.377187 5.429823 3.958325 6 7 0 5.322763 7.403092 0.970503 7 7 0 4.498361 5.999971 2.520882 8 7 0 4.998417 7.112441 3.111085 9 7 0 2.015970 7.547915 8.471431 10 7 0 -0.444466 9.372437 15.439550 11 6 0 4.713186 6.224582 1.238952 12 6 0 5.480130 7.934869 2.169678 13 6 0 4.933340 7.261420 4.555608 14 6 0 3.529267 6.988497 5.058578 15 6 0 2.380126 8.044999 4.919152 16 6 0 1.043539 7.521074 4.564320 17 6 0 0.089425 8.349129 4.105206 18 6 0 0.282110 9.779864 4.196113 19 6 0 1.557687 10.217336 4.183322 20 6 0 2.589011 9.396519 4.382452 21 6 0 3.037511 7.616479 6.290594 22 6 0 2.288260 6.928992 7.362199 23 6 0 1.086574 5.483368 8.893694 24 6 0 1.331583 6.744142 9.356559 25 6 0 0.942199 7.293470 10.668435 26 6 0 0.248390 6.521623 11.607179 27 6 0 -0.110391 7.050918 12.833830 28 6 0 0.222811 8.373306 13.143707 29 6 0 0.915713 9.154574 12.215085 30 6 0 1.269378 8.614572 10.990519 31 6 0 -0.146489 8.926213 14.413929 32 1 0 4.420129 5.514081 0.479369 33 1 0 5.925460 8.891660 2.398557 34 1 0 0.837038 6.467170 4.690591 35 1 0 -0.579636 10.399832 4.437198 36 1 0 3.644102 8.421727 6.690999 37 1 0 0.575939 4.668860 9.384827 38 1 0 -0.017490 5.495011 11.384224 39 1 0 -0.647660 6.444921 13.553941 40 1 0 1.173782 10.179423 12.455549 41 1 0 1.806018 9.213366 10.265733 42 1 0 5.276764 8.258796 4.810346 43 1 0 5.594742 6.525140 5.018760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243123 0.000000 3 F 5.953468 5.290804 0.000000 4 O 2.845752 4.925246 4.201545 0.000000 5 H 3.744252 5.129844 4.312252 0.981520 0.000000 6 N 7.596574 7.046582 4.060074 4.796841 4.075063 7 N 5.585012 6.060419 4.040100 2.739642 1.910063 8 N 5.634144 6.207238 2.976560 2.938639 2.485439 9 N 2.562897 5.663183 5.330221 4.203929 5.167917 10 N 9.352401 11.782992 12.260396 11.749224 12.726656 11 C 6.836854 6.576183 4.511523 4.002035 3.132335 12 C 6.901034 6.797401 3.013341 4.231650 3.727852 13 C 4.671968 6.140819 2.758308 2.414702 2.476511 14 C 3.356650 4.911287 2.959897 1.379209 1.913936 15 C 3.718783 3.692600 2.416278 2.485772 2.959133 16 C 3.616233 2.337382 3.602185 2.807887 3.191626 17 C 4.736431 1.344537 3.988221 4.126591 4.399239 18 C 5.665561 2.402248 3.558983 5.044645 5.344054 19 C 5.851945 3.582187 2.340037 4.856493 5.126547 20 C 5.129598 4.058493 1.353651 3.791211 4.066422 21 C 2.869578 4.873243 3.241221 2.400860 3.215016 22 C 1.743845 5.045236 4.666392 2.908897 3.875517 23 C 1.715031 6.072735 7.061660 4.514350 5.441291 24 C 2.543270 6.206775 6.654321 4.946137 5.920546 25 C 3.989323 7.224332 7.701194 6.400715 7.377529 26 C 4.705945 8.070630 9.034669 7.372546 8.335849 27 C 6.079799 9.156867 10.074782 8.703150 9.672939 28 C 6.767746 9.481754 9.963873 9.170436 10.148174 29 C 6.299427 8.780020 8.778482 8.418292 9.386518 30 C 4.984026 7.641511 7.569158 7.034641 8.002328 31 C 8.197326 10.738648 11.218649 10.596526 11.574140 32 H 7.351809 6.869598 5.485863 4.583911 3.632899 33 H 7.406734 7.254356 2.735846 4.923132 4.572842 34 H 3.017660 2.587304 4.481238 2.440351 2.839835 35 H 6.313035 2.662672 4.490376 6.026128 6.370775 36 H 3.734074 5.618590 3.033852 3.327350 4.060818 37 H 2.444776 6.687327 8.098549 5.282322 6.154103 38 H 4.431795 8.054454 9.373143 7.234164 8.165297 39 H 6.775813 9.898936 11.087516 9.497672 10.454935 40 H 7.123166 9.273076 8.919027 9.030470 9.980808 41 H 4.918315 7.249118 6.647747 6.580802 7.521115 42 H 5.268366 6.497231 2.224431 3.351889 3.512467 43 H 4.667107 6.968242 3.799079 2.601765 2.691058 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198767 6.630795 6.149630 0.000000 10 N 15.700081 14.237171 13.664685 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201543 14.603319 13 C 3.608974 2.433222 1.453643 4.891504 12.322231 14 C 4.483400 2.890714 2.442641 3.774995 11.368302 15 C 4.966184 3.797468 3.315754 3.605328 10.973567 16 C 5.589382 4.292457 4.233195 4.026396 11.131591 17 C 6.173263 5.240930 5.159058 4.839157 11.392960 18 C 6.439083 5.905148 5.525938 5.125057 11.274253 19 C 5.693678 5.403465 4.756962 5.071855 11.464080 20 C 4.805054 4.318286 3.555085 4.523877 11.465687 21 C 5.794073 4.354068 3.769415 2.409211 9.945398 22 C 7.091315 5.402405 5.044856 1.299078 8.870277 23 C 9.187360 7.247062 7.169028 2.303136 7.766413 24 C 9.310728 7.570254 7.251707 1.377638 6.860398 25 C 10.641957 8.983432 8.578999 2.458567 5.385951 26 C 11.818000 10.044659 9.751690 3.743064 4.826412 27 C 13.053034 11.344689 10.983418 4.878415 3.505828 28 C 13.233960 11.694334 11.182562 5.072164 2.591219 29 C 12.203704 10.805761 10.184381 4.219818 3.506383 30 C 10.876504 9.433834 8.845768 2.835658 4.827576 31 C 14.593091 13.098935 12.550463 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590083 16.197475 33 H 2.149049 3.226986 2.129020 7.346398 14.521522 34 H 5.902265 4.281495 4.497588 4.105197 11.208164 35 H 7.472398 6.986924 6.609100 5.580827 11.051043 36 H 6.048106 4.897401 4.045267 2.565989 9.703472 37 H 10.040379 8.016920 8.055386 3.346183 7.734632 38 H 11.857684 9.960258 9.809192 4.102894 5.626935 39 H 13.960908 12.182278 11.890207 5.843237 3.488145 40 H 12.523112 11.279107 10.552404 4.848433 3.489157 41 H 10.101776 8.806664 8.111368 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953956 12.122402 43 H 4.151283 2.777993 2.083207 5.076871 12.376267 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481911 2.538734 0.000000 14 C 4.071213 3.612094 1.516208 0.000000 15 C 4.722389 4.145088 2.695378 1.567215 0.000000 16 C 5.119108 5.058544 3.898468 2.589744 1.478807 17 C 5.840229 5.742611 4.984926 3.820046 2.449962 18 C 6.404629 5.876211 5.301485 4.368021 2.816774 19 C 5.879504 4.964873 4.502341 3.883118 2.436575 20 C 4.945189 3.923182 3.175612 2.672040 1.469110 21 C 5.501305 4.801011 2.594304 1.467668 1.580075 22 C 6.623489 6.177547 3.870906 2.617309 2.687450 23 C 8.502752 8.397950 6.064493 4.789601 4.902266 24 C 8.809127 8.383288 6.024065 4.833442 4.741545 25 C 10.211661 9.655728 7.300473 6.185178 5.973833 26 C 11.292598 10.882775 8.498278 7.339367 7.182944 27 C 12.585345 12.073086 9.696004 8.585193 8.356614 28 C 12.903630 12.176244 9.858033 8.844187 8.509118 29 C 11.978362 11.100981 8.853980 7.920742 7.523716 30 C 10.614374 9.797941 7.527531 6.552797 6.198360 31 C 14.300185 13.511598 11.214397 10.236626 9.864639 32 H 1.080583 3.137030 4.464560 4.892514 5.502620 33 H 3.150809 1.079886 2.880079 4.054563 4.431662 34 H 5.195882 5.483378 4.174775 2.766820 2.218762 35 H 7.461599 6.923760 6.344806 5.376468 3.812835 36 H 5.974546 4.904118 2.751063 2.175347 2.208845 37 H 9.267814 9.315378 7.002120 5.728813 5.881808 38 H 11.217759 11.003844 8.617478 7.404309 7.351745 39 H 13.433026 13.014268 10.619992 9.482267 9.289097 40 H 12.408876 11.374611 9.222694 8.393181 7.925169 41 H 9.943200 8.982191 6.796747 5.918960 5.502782 42 H 4.148554 2.668223 1.085169 2.174632 2.906554 43 H 3.892869 3.180839 1.092735 2.117185 3.557197 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639138 3.742179 4.081583 3.659909 2.647773 22 C 3.118977 4.178476 4.709162 4.631651 3.880468 23 C 4.785141 5.668907 6.416721 6.694774 6.158033 24 C 4.863347 5.629888 6.078422 6.235109 5.775636 25 C 6.109198 6.702060 6.964828 7.140344 6.829963 26 C 7.157725 7.722994 8.095750 8.395607 8.120358 27 C 8.362858 8.826899 9.067048 9.361623 9.176841 28 C 8.660587 9.039517 9.057668 9.245044 9.132658 29 C 7.824249 8.191558 8.068231 8.127165 8.013027 30 C 6.522482 6.990728 6.963947 6.999279 6.783762 31 C 10.020249 10.327558 10.262367 10.451629 10.408395 32 H 5.667116 6.319746 7.009586 6.635770 5.801756 33 H 5.513818 6.104613 5.988949 4.901045 3.914411 34 H 1.081342 2.107930 3.395055 3.852324 3.427163 35 H 3.307281 2.182486 1.088618 2.160071 3.324148 36 H 3.478055 4.396285 4.401361 3.723678 2.718975 37 H 5.620593 6.454105 7.289133 7.668447 7.171261 38 H 7.193178 7.819304 8.373689 8.754115 8.428548 39 H 9.210404 9.666845 9.977738 10.339399 10.163866 40 H 8.327982 8.617078 8.317031 8.281217 8.233511 41 H 5.995944 6.453347 6.283590 6.169712 5.937981 42 H 4.304063 5.235825 5.257138 4.249772 2.949834 43 H 4.681009 5.871118 6.284428 5.534264 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447179 6.306977 5.211568 4.269197 2.794733 29 C 6.478222 5.512495 4.953644 3.762221 2.420028 30 C 5.119744 4.128439 3.772868 2.484392 1.398604 31 C 8.822802 7.722940 6.621678 5.702905 4.228453 32 H 6.332617 7.343036 9.050657 9.479275 10.912346 33 H 5.011416 6.459027 8.787382 8.609839 9.786623 34 H 2.953472 3.075193 4.323911 4.700270 6.035598 35 H 4.926041 5.369095 6.841654 6.420042 7.126975 36 H 1.084759 2.125340 4.475127 3.907332 4.938951 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724305 2.737107 2.160512 39 H 8.228562 6.869616 5.064588 4.650264 3.402033 40 H 6.931727 6.144068 5.894688 4.629233 3.402371 41 H 4.457393 3.725779 4.038933 2.673716 2.143445 42 H 2.760065 4.148673 6.475679 6.206986 7.351022 43 H 3.057452 4.072791 6.035228 6.085966 7.359030 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452619 3.717733 32 H 11.926722 13.248403 13.644709 12.777368 11.402830 33 H 11.074517 12.194866 12.175678 11.024106 9.776385 34 H 6.941805 8.218924 8.687105 7.990390 6.669883 35 H 8.193581 9.052008 8.975189 8.017622 7.039320 36 H 6.269775 7.328690 7.303767 6.204571 4.915524 37 H 2.911850 4.247454 5.289310 5.314832 4.315988 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631295 9.739440 9.746817 8.640101 7.374297 43 H 8.484737 9.690217 9.914036 8.977435 7.663968 31 32 33 34 35 31 C 0.000000 32 H 15.055517 0.000000 33 H 13.462501 4.166214 0.000000 34 H 10.077575 5.610821 6.084703 0.000000 35 H 10.094272 8.033220 6.981899 4.187721 0.000000 36 H 8.617815 6.902243 4.883697 3.962516 5.180008 37 H 6.628637 9.736497 9.759989 5.033681 7.658880 38 H 4.579181 11.773219 11.295933 6.817627 8.522585 39 H 2.673493 14.053233 13.177065 8.986868 9.937854 40 H 2.673744 13.256435 11.197315 8.613291 8.210786 41 H 4.593721 10.783840 8.886268 6.289890 6.408656 42 H 11.049250 5.198523 2.576441 4.789095 6.246654 43 H 11.269254 4.796668 3.546161 4.769361 7.312619 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633195 2.243273 0.000000 39 H 8.332284 4.693943 2.450941 0.000000 40 H 6.513218 6.336644 4.950816 4.297746 0.000000 41 H 4.096824 4.789742 4.289798 4.949459 2.475537 42 H 2.495794 7.477384 8.881639 10.716314 8.886641 43 H 3.193497 6.906280 8.548535 10.574655 9.391725 41 42 43 41 H 0.000000 42 H 6.535941 0.000000 43 H 7.007975 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200893 0.0637568 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3183584400 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000026 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1155 225. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001020 -0.000000080 -0.000000484 2 9 0.000000769 0.000001966 -0.000000399 3 9 0.000001379 -0.000000176 0.000000628 4 8 -0.000000461 -0.000000014 -0.000000264 5 1 -0.000000431 0.000000039 -0.000000165 6 7 0.000000915 -0.000000097 0.000000134 7 7 0.000000170 0.000000125 0.000000124 8 7 0.000000265 -0.000000594 0.000000198 9 7 -0.000000436 -0.000000217 0.000000141 10 7 -0.000000631 -0.000000495 -0.000000086 11 6 0.000000205 -0.000000228 0.000000337 12 6 0.000000901 -0.000000562 0.000001047 13 6 0.000000282 -0.000000682 0.000000262 14 6 0.000000047 -0.000000385 0.000000025 15 6 0.000000781 0.000000309 0.000000220 16 6 0.000000139 0.000000885 -0.000000265 17 6 0.000000589 0.000001545 -0.000000286 18 6 0.000001484 0.000001286 0.000000152 19 6 0.000001294 0.000000550 0.000000434 20 6 0.000001106 0.000000564 0.000000288 21 6 0.000000208 -0.000000225 0.000000110 22 6 -0.000000423 -0.000000124 -0.000000005 23 6 -0.000001121 0.000000178 -0.000000522 24 6 -0.000000699 -0.000000084 -0.000000377 25 6 -0.000000705 -0.000000202 -0.000000287 26 6 -0.000001145 -0.000000062 -0.000000574 27 6 -0.000001195 -0.000000136 -0.000000445 28 6 -0.000000693 -0.000000348 -0.000000117 29 6 -0.000000170 -0.000000455 0.000000111 30 6 -0.000000219 -0.000000477 0.000000006 31 6 -0.000000611 -0.000000450 -0.000000130 32 1 0.000000162 0.000000267 -0.000000086 33 1 0.000001251 -0.000000677 0.000000800 34 1 -0.000000110 0.000000842 -0.000000405 35 1 0.000001609 0.000001562 0.000000103 36 1 0.000000419 -0.000000543 0.000000416 37 1 -0.000001577 0.000000212 -0.000000820 38 1 -0.000001608 0.000000085 -0.000000741 39 1 -0.000001566 -0.000000063 -0.000000673 40 1 0.000000225 -0.000000623 0.000000336 41 1 0.000000175 -0.000000485 0.000000272 42 1 0.000000593 -0.000000893 0.000000628 43 1 -0.000000149 -0.000001038 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001966 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 0.000000246 RMS 0.000000067 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 27 103 DE= 3.27D-11 DEPred=-1.09D-11 R=-3.00D+00 Trust test=-3.00D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00051 0.00210 0.00280 0.00363 0.00949 Eigenvalues --- 0.01242 0.01460 0.01541 0.01598 0.01824 Eigenvalues --- 0.01874 0.01965 0.01986 0.02040 0.02116 Eigenvalues --- 0.02139 0.02171 0.02188 0.02190 0.02217 Eigenvalues --- 0.02233 0.02240 0.02255 0.02313 0.02420 Eigenvalues --- 0.02456 0.02541 0.02592 0.02649 0.02872 Eigenvalues --- 0.03178 0.03875 0.04463 0.05315 0.05630 Eigenvalues --- 0.05801 0.05907 0.06618 0.06761 0.07533 Eigenvalues --- 0.07787 0.08383 0.09212 0.10129 0.12390 Eigenvalues --- 0.13001 0.14513 0.15604 0.15888 0.15945 Eigenvalues --- 0.16000 0.16008 0.16023 0.16025 0.16126 Eigenvalues --- 0.16497 0.17803 0.19461 0.20580 0.21259 Eigenvalues --- 0.21951 0.22249 0.22882 0.22916 0.23980 Eigenvalues --- 0.24159 0.24345 0.24373 0.24630 0.25000 Eigenvalues --- 0.25285 0.25850 0.26206 0.27003 0.27904 Eigenvalues --- 0.29117 0.30014 0.30660 0.31855 0.32498 Eigenvalues --- 0.33255 0.33923 0.34411 0.35017 0.35116 Eigenvalues --- 0.35317 0.35370 0.35417 0.35476 0.35495 Eigenvalues --- 0.35582 0.35635 0.35806 0.35883 0.35989 Eigenvalues --- 0.36015 0.36257 0.36867 0.40849 0.42376 Eigenvalues --- 0.42776 0.43395 0.43834 0.46073 0.46507 Eigenvalues --- 0.46952 0.47917 0.48372 0.49143 0.49882 Eigenvalues --- 0.51081 0.51355 0.52156 0.53055 0.53506 Eigenvalues --- 0.54662 0.56378 0.56899 0.59467 0.60468 Eigenvalues --- 0.65000 0.67834 1.36714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-7.82668378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36267 0.63733 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 -0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 -0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 0.00000 -0.00000 1.94635 A29 2.08084 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05394 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 0.00000 2.02652 A46 2.14696 -0.00000 -0.00000 -0.00000 -0.00000 2.14696 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 -0.00000 2.12027 A59 2.08862 -0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10876 0.00000 0.00000 -0.00000 0.00000 2.10876 A62 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 0.00000 -0.00000 2.09387 A68 2.09394 0.00000 -0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13975 -0.00000 0.00000 -0.00000 0.00000 3.13975 D5 -0.81310 0.00000 0.00000 -0.00001 -0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00001 -0.00000 1.73458 D7 2.95564 -0.00000 0.00001 -0.00001 -0.00000 2.95563 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 -0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 -0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 0.00000 -0.00000 3.13428 D18 -3.12967 0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 -0.00000 -0.00000 0.00972 D20 -0.87138 -0.00000 -0.00000 0.00001 0.00001 -0.87137 D21 -3.02773 0.00000 -0.00000 0.00001 0.00001 -3.02772 D22 1.18528 -0.00000 -0.00000 0.00001 0.00001 1.18530 D23 2.25163 -0.00000 -0.00000 0.00002 0.00002 2.25165 D24 0.09528 0.00000 -0.00000 0.00002 0.00002 0.09530 D25 -1.97489 -0.00000 -0.00000 0.00002 0.00002 -1.97487 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 -0.00000 0.00000 0.00000 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14052 0.00000 -0.00000 0.00000 0.00000 -3.14052 D30 1.14929 0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45076 0.00000 0.00000 0.00000 0.00001 2.45077 D42 -0.07443 0.00000 0.00000 0.00000 0.00001 -0.07442 D43 0.10019 -0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36107 -0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85491 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 -0.00000 -0.00000 0.00000 -0.00000 0.30109 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 0.00000 -0.00000 2.89626 D51 2.31864 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 0.00000 -0.00000 -0.80855 D53 0.03501 -0.00000 0.00000 0.00000 0.00001 0.03502 D54 3.04465 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51651 0.00000 0.00000 0.00000 0.00001 -2.51650 D56 0.49313 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19641 0.00000 0.00000 0.00000 0.00001 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00001 -2.07713 D59 -0.21352 -0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31372 -0.00000 -0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 0.00000 0.00000 -0.00000 0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25823 -0.00000 -0.00000 0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09337 0.00000 0.00001 0.00002 0.00003 -0.09335 D76 3.02129 0.00000 0.00001 0.00002 0.00003 3.02132 D77 1.24510 -0.00000 0.00000 0.00002 0.00003 1.24513 D78 -1.92341 0.00000 0.00000 0.00002 0.00002 -1.92339 D79 -2.68970 -0.00000 0.00000 0.00002 0.00002 -2.68967 D80 0.42497 0.00000 0.00000 0.00002 0.00002 0.42500 D81 0.00550 0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 -0.00000 0.00000 -0.00000 3.14027 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13935 -0.00000 -0.00002 -0.00000 -0.00003 -3.13937 D86 0.00224 -0.00000 -0.00002 -0.00000 -0.00003 0.00221 D87 0.00170 -0.00000 -0.00003 -0.00000 -0.00003 0.00167 D88 -3.13990 -0.00000 -0.00003 -0.00000 -0.00003 -3.13993 D89 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D90 0.00051 0.00000 -0.00000 0.00000 -0.00000 0.00051 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00020 D92 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D93 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00007 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14100 D100 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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 0.000027 0.000004 NO Predicted change in Energy=-2.139928D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728845 5.277936 7.316787 2 9 0 -1.125672 7.880265 3.771348 3 9 0 3.832339 9.717979 3.954466 4 8 0 3.138759 5.678180 4.877477 5 1 0 3.377183 5.429823 3.958317 6 7 0 5.322751 7.403095 0.970487 7 7 0 4.498338 5.999980 2.520865 8 7 0 4.998410 7.112442 3.111069 9 7 0 2.015981 7.547913 8.471431 10 7 0 -0.444520 9.372454 15.439521 11 6 0 4.713160 6.224592 1.238935 12 6 0 5.480129 7.934866 2.169663 13 6 0 4.933345 7.261417 4.555593 14 6 0 3.529276 6.988493 5.058575 15 6 0 2.380136 8.044997 4.919162 16 6 0 1.043543 7.521074 4.564346 17 6 0 0.089423 8.349131 4.105248 18 6 0 0.282112 9.779866 4.196155 19 6 0 1.557690 10.217334 4.183346 20 6 0 2.589015 9.396516 4.382459 21 6 0 3.037532 7.616472 6.290597 22 6 0 2.288286 6.928985 7.362205 23 6 0 1.086617 5.483354 8.893707 24 6 0 1.331603 6.744136 9.356562 25 6 0 0.942202 7.293470 10.668431 26 6 0 0.248372 6.521630 11.607165 27 6 0 -0.110423 7.050928 12.833810 28 6 0 0.222785 8.373314 13.143690 29 6 0 0.915707 9.154576 12.215077 30 6 0 1.269387 8.614569 10.990518 31 6 0 -0.146531 8.926227 14.413906 32 1 0 4.420091 5.514097 0.479351 33 1 0 5.925472 8.891652 2.398542 34 1 0 0.837042 6.467170 4.690619 35 1 0 -0.579629 10.399835 4.437255 36 1 0 3.644128 8.421718 6.690999 37 1 0 0.575994 4.668841 9.384846 38 1 0 -0.017515 5.495020 11.384206 39 1 0 -0.647709 6.444937 13.553913 40 1 0 1.173781 10.179423 12.455544 41 1 0 1.806043 9.213359 10.265739 42 1 0 5.276770 8.258793 4.810331 43 1 0 5.594751 6.525137 5.018738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243140 0.000000 3 F 5.953475 5.290803 0.000000 4 O 2.845749 4.925248 4.201544 0.000000 5 H 3.744250 5.129846 4.312246 0.981520 0.000000 6 N 7.596577 7.046606 4.060067 4.796845 4.075066 7 N 5.585007 6.060418 4.040084 2.739640 1.910062 8 N 5.634139 6.207245 2.976552 2.938640 2.485440 9 N 2.562897 5.663145 5.330226 4.203931 5.167917 10 N 9.352401 11.782905 12.260399 11.749226 12.726657 11 C 6.836854 6.576194 4.511508 4.002036 3.132337 12 C 6.901035 6.797424 3.013341 4.231654 3.727855 13 C 4.671959 6.140822 2.758308 2.414702 2.476513 14 C 3.356647 4.911288 2.959898 1.379209 1.913936 15 C 3.718791 3.692600 2.416279 2.485773 2.959132 16 C 3.616246 2.337382 3.602184 2.807889 3.191626 17 C 4.736446 1.344537 3.988220 4.126592 4.399240 18 C 5.665576 2.402249 3.558983 5.044646 5.344053 19 C 5.851957 3.582187 2.340037 4.856492 5.126544 20 C 5.129607 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873239 3.241227 2.400860 3.215016 22 C 1.743845 5.045224 4.666398 2.908898 3.875517 23 C 1.715031 6.072723 7.061667 4.514349 5.441289 24 C 2.543270 6.206738 6.654326 4.946137 5.920545 25 C 3.989323 7.224277 7.701198 6.400716 7.377529 26 C 4.705945 8.070559 9.034670 7.372547 8.335849 27 C 6.079798 9.156786 10.074784 8.703152 9.672939 28 C 6.767745 9.481678 9.963876 9.170438 10.148174 29 C 6.299427 8.779958 8.778489 8.418294 9.386519 30 C 4.984026 7.641460 7.569165 7.034643 8.002328 31 C 8.197326 10.738565 11.218652 10.596528 11.574141 32 H 7.351809 6.869605 5.485845 4.583911 3.632900 33 H 7.406736 7.254386 2.735858 4.923137 4.572847 34 H 3.017672 2.587304 4.481237 2.440353 2.839836 35 H 6.313050 2.662673 4.490376 6.026129 6.370774 36 H 3.734070 5.618587 3.033863 3.327350 4.060818 37 H 2.444776 6.687322 8.098555 5.282320 6.154101 38 H 4.431794 8.054379 9.373142 7.234165 8.165296 39 H 6.775813 9.898847 11.087516 9.497673 10.454935 40 H 7.123166 9.273018 8.919035 9.030472 9.980809 41 H 4.918315 7.249083 6.647758 6.580804 7.521117 42 H 5.268358 6.497232 2.224434 3.351889 3.512468 43 H 4.667094 6.968245 3.799080 2.601766 2.691062 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630793 6.149634 0.000000 10 N 15.700087 14.237173 13.664694 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197962 1.339657 7.201550 14.603330 13 C 3.608974 2.433222 1.453643 4.891511 12.322248 14 C 4.483403 2.890711 2.442641 3.774996 11.368305 15 C 4.966191 3.797460 3.315753 3.605317 10.973548 16 C 5.589397 4.292453 4.233198 4.026372 11.131548 17 C 6.173283 5.240926 5.159064 4.839125 11.392894 18 C 6.439100 5.905142 5.525942 5.125027 11.274185 19 C 5.693688 5.403455 4.756962 5.071835 11.464037 20 C 4.805059 4.318275 3.555082 4.523869 11.465667 21 C 5.794076 4.354065 3.769415 2.409212 9.945399 22 C 7.091319 5.402402 5.044857 1.299078 8.870277 23 C 9.187363 7.247058 7.169027 2.303136 7.766412 24 C 9.310732 7.570253 7.251710 1.377638 6.860398 25 C 10.641961 8.983432 8.579004 2.458567 5.385952 26 C 11.818004 10.044659 9.751696 3.743064 4.826412 27 C 13.053038 11.344690 10.983426 4.878415 3.505829 28 C 13.233965 11.694335 11.182570 5.072164 2.591219 29 C 12.203709 10.805761 10.184387 4.219818 3.506383 30 C 10.876509 9.433834 8.845774 2.835658 4.827576 31 C 14.593097 13.098937 12.550472 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197470 33 H 2.149049 3.226985 2.129020 7.346409 14.521539 34 H 5.902281 4.281494 4.497592 4.105172 11.208121 35 H 7.472417 6.986918 6.609103 5.580791 11.050956 36 H 6.048109 4.897398 4.045266 2.565996 9.703483 37 H 10.040382 8.016916 8.055384 3.346183 7.734631 38 H 11.857687 9.960258 9.809197 4.102893 5.626936 39 H 13.960911 12.182279 11.890215 5.843237 3.488146 40 H 12.523117 11.279108 10.552411 4.848434 3.489157 41 H 10.101782 8.806664 8.111372 2.457097 5.644321 42 H 3.934302 3.309055 2.068597 4.953963 12.122421 43 H 4.151281 2.777999 2.083207 5.076884 12.376296 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538733 0.000000 14 C 4.071213 3.612099 1.516208 0.000000 15 C 4.722388 4.145097 2.695377 1.567214 0.000000 16 C 5.119113 5.058559 3.898469 2.589744 1.478807 17 C 5.840236 5.742630 4.984928 3.820047 2.449963 18 C 6.404632 5.876229 5.301486 4.368021 2.816774 19 C 5.879502 4.964887 4.502340 3.883117 2.436574 20 C 4.945184 3.923190 3.175611 2.672040 1.469111 21 C 5.501305 4.801015 2.594303 1.467668 1.580074 22 C 6.623490 6.177551 3.870906 2.617309 2.687447 23 C 8.502752 8.397953 6.064491 4.789600 4.902266 24 C 8.809127 8.383293 6.024070 4.833443 4.741537 25 C 10.211661 9.655735 7.300482 6.185180 5.973821 26 C 11.292598 10.882782 8.498289 7.339368 7.182927 27 C 12.585345 12.073095 9.696018 8.585195 8.356596 28 C 12.903630 12.176254 9.858047 8.844190 8.509101 29 C 11.978362 11.100990 8.853991 7.920744 7.523702 30 C 10.614374 9.797950 7.527541 6.552799 6.198349 31 C 14.300185 13.511608 11.214413 10.236630 9.864622 32 H 1.080583 3.137030 4.464561 4.892513 5.502617 33 H 3.150809 1.079886 2.880078 4.054570 4.431677 34 H 5.195889 5.483394 4.174777 2.766820 2.218763 35 H 7.461603 6.923778 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267814 9.315380 7.002117 5.728811 5.881809 38 H 11.217758 11.003851 8.617490 7.404310 7.351728 39 H 13.433025 13.014277 10.620007 9.482269 9.289077 40 H 12.408877 11.374621 9.222706 8.393185 7.925157 41 H 9.943201 8.982198 6.796754 5.918963 5.502775 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180834 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639135 3.742176 4.081580 3.659907 2.647775 22 C 3.118969 4.178466 4.709154 4.631647 3.880468 23 C 4.785136 5.668899 6.416716 6.694773 6.158035 24 C 4.863326 5.629860 6.078395 6.235093 5.775630 25 C 6.109167 6.702017 6.964786 7.140318 6.829951 26 C 7.157687 7.722939 8.095697 8.395572 8.120342 27 C 8.362817 8.826838 9.066987 9.361583 9.176822 28 C 8.660548 9.039458 9.057609 9.245006 9.132642 29 C 7.824217 8.191509 8.068181 8.127134 8.013015 30 C 6.522455 6.990688 6.963906 6.999254 6.783752 31 C 10.020208 10.327495 10.262303 10.451587 10.408377 32 H 5.667117 6.319749 7.009585 6.635763 5.801747 33 H 5.513839 6.104640 5.988977 4.901069 3.914429 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396283 4.401359 3.723679 2.718979 37 H 5.620592 6.454103 7.289133 7.668449 7.171265 38 H 7.193138 7.819247 8.373635 8.754080 8.428531 39 H 9.210359 9.666777 9.977672 10.339356 10.163846 40 H 8.327952 8.617033 8.316984 8.281188 8.233500 41 H 5.995925 6.453319 6.283562 6.169696 5.937977 42 H 4.304062 5.235826 5.257137 4.249771 2.949833 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023826 2.507611 1.399414 27 C 7.283069 5.975545 4.406200 3.776879 2.419857 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702905 4.228453 32 H 6.332616 7.343035 9.050656 9.479273 10.912343 33 H 5.011424 6.459034 8.787387 8.609848 9.786635 34 H 2.953469 3.075183 4.323902 4.700247 6.035567 35 H 4.926037 5.369085 6.841647 6.420010 7.126923 36 H 1.084759 2.125342 4.475128 3.907336 4.938959 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737106 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475678 6.206992 7.351032 43 H 3.057451 4.072792 6.035227 6.085975 7.359047 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248398 13.644705 12.777365 11.402828 33 H 11.074529 12.194880 12.175693 11.024121 9.776397 34 H 6.941765 8.218881 8.687065 7.990358 6.669855 35 H 8.193515 9.051931 8.975113 8.017557 7.039268 36 H 6.269783 7.328700 7.303776 6.204579 4.915532 37 H 2.911849 4.247453 5.289309 5.314832 4.315988 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631308 9.739456 9.746833 8.640114 7.374307 43 H 8.484759 9.690242 9.914061 8.977455 7.663984 31 32 33 34 35 31 C 0.000000 32 H 15.055513 0.000000 33 H 13.462517 4.166214 0.000000 34 H 10.077533 5.610826 6.084722 0.000000 35 H 10.094189 8.033221 6.981927 4.187721 0.000000 36 H 8.617825 6.902242 4.883703 3.962513 5.180003 37 H 6.628636 9.736497 9.759994 5.033676 7.658879 38 H 4.579181 11.773214 11.295944 6.817584 8.522518 39 H 2.673493 14.053228 13.177079 8.986821 9.937772 40 H 2.673744 13.256432 11.197330 8.613262 8.210724 41 H 4.593721 10.783838 8.886280 6.289871 6.408618 42 H 11.049268 5.198523 2.576441 4.789095 6.246652 43 H 11.269282 4.796672 3.546152 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633203 2.243272 0.000000 39 H 8.332293 4.693941 2.450941 0.000000 40 H 6.513227 6.336644 4.950816 4.297747 0.000000 41 H 4.096830 4.789743 4.289799 4.949459 2.475537 42 H 2.495792 7.477382 8.881651 10.716331 8.886654 43 H 3.193494 6.906276 8.548558 10.574684 9.391744 41 42 43 41 H 0.000000 42 H 6.535948 0.000000 43 H 7.007985 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200905 0.0637569 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3190542726 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000043 -0.000027 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2564 771. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2842 561. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001075 0.000000056 -0.000000499 2 9 0.000000610 0.000001942 -0.000000470 3 9 0.000001430 -0.000000116 0.000000622 4 8 -0.000000450 -0.000000045 -0.000000278 5 1 -0.000000432 0.000000058 -0.000000170 6 7 0.000000888 -0.000000129 0.000000504 7 7 0.000000030 -0.000000205 0.000000059 8 7 0.000000498 -0.000000413 0.000000390 9 7 -0.000000247 -0.000000252 -0.000000045 10 7 -0.000000598 -0.000000510 -0.000000097 11 6 0.000000293 -0.000000039 0.000000212 12 6 0.000000859 -0.000000504 0.000000471 13 6 0.000000189 -0.000000696 0.000000306 14 6 -0.000000006 -0.000000155 0.000000131 15 6 0.000000486 0.000000169 0.000000053 16 6 0.000000344 0.000000985 -0.000000172 17 6 0.000000747 0.000001172 -0.000000159 18 6 0.000001358 0.000001416 0.000000101 19 6 0.000001564 0.000000795 0.000000357 20 6 0.000001053 0.000000259 0.000000500 21 6 0.000000114 -0.000000229 0.000000171 22 6 -0.000000336 -0.000000124 -0.000000080 23 6 -0.000001153 0.000000112 -0.000000646 24 6 -0.000000726 -0.000000077 -0.000000265 25 6 -0.000000705 -0.000000162 -0.000000243 26 6 -0.000001158 -0.000000065 -0.000000555 27 6 -0.000001155 -0.000000049 -0.000000346 28 6 -0.000000674 -0.000000358 -0.000000114 29 6 -0.000000245 -0.000000441 0.000000175 30 6 -0.000000248 -0.000000480 0.000000030 31 6 -0.000000634 -0.000000483 -0.000000208 32 1 0.000000166 0.000000252 -0.000000019 33 1 0.000001246 -0.000000728 0.000000878 34 1 -0.000000108 0.000000973 -0.000000442 35 1 0.000001536 0.000001577 0.000000096 36 1 0.000000374 -0.000000559 0.000000415 37 1 -0.000001593 0.000000188 -0.000000781 38 1 -0.000001553 0.000000057 -0.000000726 39 1 -0.000001494 -0.000000059 -0.000000661 40 1 0.000000172 -0.000000650 0.000000319 41 1 0.000000139 -0.000000469 0.000000210 42 1 0.000000603 -0.000000893 0.000000630 43 1 -0.000000109 -0.000001116 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 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 0.000000144 RMS 0.000000030 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 27 104 DE= -4.64D-11 DEPred=-2.14D-11 R= 2.17D+00 Trust test= 2.17D+00 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00065 0.00186 0.00237 0.00351 0.00967 Eigenvalues --- 0.01201 0.01506 0.01551 0.01588 0.01824 Eigenvalues --- 0.01874 0.01952 0.01984 0.02043 0.02117 Eigenvalues --- 0.02138 0.02161 0.02172 0.02188 0.02216 Eigenvalues --- 0.02233 0.02239 0.02254 0.02308 0.02432 Eigenvalues --- 0.02454 0.02539 0.02594 0.02646 0.02854 Eigenvalues --- 0.03182 0.03766 0.04326 0.05286 0.05619 Eigenvalues --- 0.05823 0.05881 0.06589 0.06757 0.07528 Eigenvalues --- 0.07819 0.08471 0.09146 0.09986 0.12495 Eigenvalues --- 0.12985 0.14330 0.15780 0.15890 0.15946 Eigenvalues --- 0.15996 0.16007 0.16019 0.16024 0.16138 Eigenvalues --- 0.16656 0.17681 0.19549 0.20560 0.21228 Eigenvalues --- 0.22006 0.22425 0.22843 0.22918 0.24015 Eigenvalues --- 0.24255 0.24348 0.24398 0.24709 0.25000 Eigenvalues --- 0.25299 0.25861 0.26169 0.27253 0.28133 Eigenvalues --- 0.29290 0.29939 0.30906 0.31810 0.32447 Eigenvalues --- 0.33244 0.33692 0.34437 0.35029 0.35096 Eigenvalues --- 0.35310 0.35368 0.35427 0.35476 0.35480 Eigenvalues --- 0.35549 0.35637 0.35786 0.35858 0.35989 Eigenvalues --- 0.36034 0.36243 0.36849 0.40893 0.42456 Eigenvalues --- 0.42777 0.43404 0.44130 0.46056 0.46541 Eigenvalues --- 0.46969 0.48053 0.48391 0.49459 0.49933 Eigenvalues --- 0.51101 0.51573 0.52100 0.52949 0.53360 Eigenvalues --- 0.54694 0.56329 0.56822 0.59456 0.60498 Eigenvalues --- 0.64970 0.67713 1.35437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.28887904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69796 0.30204 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 -0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 -0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 -0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 -0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 -0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 -0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 -0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94634 A29 2.08083 0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 0.00000 0.00000 2.06208 A39 2.17257 0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 0.00000 -0.00000 0.00000 0.00000 2.02652 A46 2.14696 0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 -0.00000 1.94048 A49 1.98895 0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 -0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12027 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10876 0.00000 -0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 0.00000 0.00000 -0.00799 D4 3.13975 0.00000 -0.00000 -0.00000 -0.00000 3.13975 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95563 0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 -0.00000 0.00000 -0.00000 3.12661 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 0.00000 -0.00000 0.00000 0.00000 -0.00513 D17 3.13428 0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 0.00000 -0.00000 0.00000 -3.12968 D19 0.00972 0.00000 0.00000 -0.00000 0.00000 0.00972 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00000 -3.02773 D22 1.18530 -0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00000 -0.00001 2.25164 D24 0.09530 -0.00000 -0.00000 -0.00000 -0.00001 0.09529 D25 -1.97487 -0.00000 -0.00000 -0.00000 -0.00001 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 -0.00000 0.00000 0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 0.00000 -0.00000 0.00156 D29 -3.14052 -0.00000 -0.00000 0.00000 0.00000 -3.14052 D30 1.14929 -0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 -0.00000 -1.35165 D32 -2.66014 -0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 -0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 0.00001 0.00000 0.03502 D54 3.04466 0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 -0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 -0.00000 0.00001 0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 -0.00000 0.00000 0.00000 -2.56588 D61 2.31373 0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 -0.00000 0.00000 0.00000 -2.84762 D68 0.47167 0.00000 -0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 0.00000 0.00000 -2.47830 D71 -0.25824 0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09335 0.00000 -0.00001 0.00001 0.00000 -0.09335 D76 3.02132 -0.00000 -0.00001 0.00001 0.00000 3.02132 D77 1.24513 0.00000 -0.00001 0.00001 0.00000 1.24513 D78 -1.92339 0.00000 -0.00001 0.00001 0.00000 -1.92339 D79 -2.68967 0.00000 -0.00001 0.00001 0.00000 -2.68967 D80 0.42500 0.00000 -0.00001 0.00001 0.00000 0.42500 D81 0.00549 -0.00000 0.00000 -0.00000 0.00000 0.00549 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13937 0.00000 0.00001 0.00000 0.00001 -3.13936 D86 0.00221 0.00000 0.00001 0.00000 0.00001 0.00222 D87 0.00167 0.00000 0.00001 0.00000 0.00001 0.00168 D88 -3.13993 0.00000 0.00001 0.00000 0.00001 -3.13992 D89 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D91 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14100 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.619391D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728841 5.277936 7.316784 2 9 0 -1.125673 7.880275 3.771354 3 9 0 3.832341 9.717979 3.954464 4 8 0 3.138757 5.678180 4.877474 5 1 0 3.377183 5.429822 3.958315 6 7 0 5.322750 7.403092 0.970487 7 7 0 4.498345 5.999974 2.520866 8 7 0 4.998411 7.112439 3.111069 9 7 0 2.015981 7.547911 8.471430 10 7 0 -0.444520 9.372455 15.439519 11 6 0 4.713165 6.224586 1.238935 12 6 0 5.480126 7.934865 2.169662 13 6 0 4.933345 7.261415 4.555592 14 6 0 3.529275 6.988492 5.058573 15 6 0 2.380137 8.044998 4.919162 16 6 0 1.043542 7.521078 4.564346 17 6 0 0.089423 8.349137 4.105252 18 6 0 0.282114 9.779872 4.196164 19 6 0 1.557693 10.217338 4.183353 20 6 0 2.589018 9.396518 4.382461 21 6 0 3.037532 7.616471 6.290596 22 6 0 2.288285 6.928984 7.362203 23 6 0 1.086614 5.483354 8.893705 24 6 0 1.331602 6.744135 9.356560 25 6 0 0.942202 7.293469 10.668430 26 6 0 0.248381 6.521626 11.607169 27 6 0 -0.110414 7.050925 12.833813 28 6 0 0.222784 8.373315 13.143688 29 6 0 0.915697 9.154579 12.215072 30 6 0 1.269377 8.614572 10.990512 31 6 0 -0.146532 8.926227 14.413904 32 1 0 4.420099 5.514089 0.479353 33 1 0 5.925464 8.891652 2.398540 34 1 0 0.837041 6.467173 4.690616 35 1 0 -0.579625 10.399842 4.437269 36 1 0 3.644130 8.421715 6.690999 37 1 0 0.575989 4.668842 9.384843 38 1 0 -0.017498 5.495013 11.384214 39 1 0 -0.647693 6.444931 13.553919 40 1 0 1.173763 10.179429 12.455535 41 1 0 1.806026 9.213363 10.265730 42 1 0 5.276770 8.258791 4.810330 43 1 0 5.594750 6.525135 5.018738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243138 0.000000 3 F 5.953477 5.290802 0.000000 4 O 2.845750 4.925249 4.201545 0.000000 5 H 3.744251 5.129852 4.312247 0.981520 0.000000 6 N 7.596576 7.046610 4.060067 4.796843 4.075064 7 N 5.585009 6.060431 4.040090 2.739641 1.910062 8 N 5.634140 6.207250 2.976554 2.938639 2.485439 9 N 2.562897 5.663141 5.330228 4.203931 5.167918 10 N 9.352401 11.782897 12.260400 11.749227 12.726658 11 C 6.836855 6.576205 4.511512 4.002035 3.132335 12 C 6.901034 6.797424 3.013339 4.231652 3.727853 13 C 4.671960 6.140823 2.758310 2.414702 2.476512 14 C 3.356647 4.911288 2.959900 1.379209 1.913936 15 C 3.718791 3.692601 2.416279 2.485773 2.959134 16 C 3.616246 2.337382 3.602184 2.807889 3.191630 17 C 4.736444 1.344537 3.988220 4.126593 4.399245 18 C 5.665573 2.402249 3.558983 5.044647 5.344059 19 C 5.851954 3.582186 2.340037 4.856492 5.126548 20 C 5.129607 4.058494 1.353651 3.791211 4.066421 21 C 2.869578 4.873238 3.241230 2.400861 3.215017 22 C 1.743846 5.045222 4.666400 2.908898 3.875518 23 C 1.715031 6.072719 7.061669 4.514350 5.441291 24 C 2.543270 6.206734 6.654328 4.946138 5.920547 25 C 3.989323 7.224272 7.701200 6.400717 7.377530 26 C 4.705945 8.070560 9.034674 7.372548 8.335850 27 C 6.079799 9.156786 10.074787 8.703153 9.672940 28 C 6.767746 9.481671 9.963878 9.170438 10.148175 29 C 6.299427 8.779944 8.778489 8.418294 9.386520 30 C 4.984027 7.641446 7.569165 7.034644 8.002329 31 C 8.197326 10.738557 11.218653 10.596529 11.574142 32 H 7.351810 6.869621 5.485850 4.583911 3.632899 33 H 7.406734 7.254380 2.735851 4.923135 4.572844 34 H 3.017673 2.587304 4.481236 2.440352 2.839839 35 H 6.313045 2.662674 4.490376 6.026129 6.370779 36 H 3.734070 5.618586 3.033867 3.327350 4.060819 37 H 2.444776 6.687317 8.098557 5.282321 6.154103 38 H 4.431795 8.054388 9.373147 7.234166 8.165297 39 H 6.775813 9.898852 11.087519 9.497674 10.454936 40 H 7.123166 9.272999 8.919034 9.030473 9.980810 41 H 4.918315 7.249063 6.647757 6.580805 7.521117 42 H 5.268359 6.497232 2.224435 3.351889 3.512467 43 H 4.667095 6.968246 3.799081 2.601767 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630795 6.149634 0.000000 10 N 15.700086 14.237174 13.664694 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831664 15.432672 12 C 1.321201 2.197963 1.339657 7.201549 14.603328 13 C 3.608974 2.433222 1.453643 4.891510 12.322247 14 C 4.483403 2.890713 2.442641 3.774997 11.368305 15 C 4.966191 3.797466 3.315755 3.605317 10.973547 16 C 5.589398 4.292461 4.233201 4.026370 11.131546 17 C 6.173287 5.240938 5.159068 4.839121 11.392887 18 C 6.439106 5.905154 5.525947 5.125021 11.274175 19 C 5.693693 5.403466 4.756966 5.071831 11.464029 20 C 4.805061 4.318284 3.555085 4.523868 11.465664 21 C 5.794076 4.354067 3.769415 2.409212 9.945399 22 C 7.091319 5.402404 5.044857 1.299078 8.870277 23 C 9.187362 7.247060 7.169027 2.303136 7.766413 24 C 9.310731 7.570254 7.251710 1.377638 6.860398 25 C 10.641961 8.983433 8.579004 2.458567 5.385951 26 C 11.818004 10.044660 9.751695 3.743064 4.826412 27 C 13.053038 11.344691 10.983425 4.878415 3.505828 28 C 13.233965 11.694337 11.182570 5.072164 2.591219 29 C 12.203709 10.805763 10.184388 4.219818 3.506383 30 C 10.876508 9.433836 8.845775 2.835658 4.827576 31 C 14.593096 13.098938 12.550472 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590082 16.197472 33 H 2.149049 3.226985 2.129020 7.346406 14.521536 34 H 5.902279 4.281499 4.497592 4.105173 11.208121 35 H 7.472424 6.986931 6.609108 5.580782 11.050941 36 H 6.048109 4.897400 4.045267 2.565996 9.703482 37 H 10.040381 8.016917 8.055385 3.346183 7.734631 38 H 11.857686 9.960258 9.809196 4.102894 5.626935 39 H 13.960911 12.182280 11.890214 5.843237 3.488145 40 H 12.523117 11.279110 10.552412 4.848433 3.489157 41 H 10.101781 8.806666 8.111374 2.457097 5.644321 42 H 3.934302 3.309055 2.068597 4.953963 12.122420 43 H 4.151281 2.777997 2.083207 5.076883 12.376295 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071214 3.612097 1.516208 0.000000 15 C 4.722392 4.145095 2.695377 1.567214 0.000000 16 C 5.119119 5.058558 3.898469 2.589745 1.478807 17 C 5.840247 5.742631 4.984929 3.820047 2.449963 18 C 6.404645 5.876231 5.301487 4.368021 2.816774 19 C 5.879512 4.964888 4.502340 3.883116 2.436574 20 C 4.945191 3.923190 3.175611 2.672041 1.469111 21 C 5.501306 4.801014 2.594303 1.467668 1.580074 22 C 6.623491 6.177550 3.870906 2.617310 2.687447 23 C 8.502752 8.397952 6.064491 4.789600 4.902266 24 C 8.809128 8.383293 6.024070 4.833443 4.741537 25 C 10.211662 9.655734 7.300482 6.185180 5.973820 26 C 11.292599 10.882781 8.498288 7.339369 7.182929 27 C 12.585346 12.073094 9.696017 8.585196 8.356597 28 C 12.903631 12.176253 9.858047 8.844190 8.509100 29 C 11.978363 11.100990 8.853993 7.920745 7.523699 30 C 10.614375 9.797949 7.527542 6.552799 6.198346 31 C 14.300186 13.511607 11.214413 10.236630 9.864620 32 H 1.080583 3.137030 4.464561 4.892514 5.502623 33 H 3.150809 1.079886 2.880078 4.054567 4.431671 34 H 5.195891 5.483390 4.174776 2.766820 2.218763 35 H 7.461617 6.923780 6.344805 5.376466 3.812834 36 H 5.974547 4.904120 2.751060 2.175347 2.208846 37 H 9.267814 9.315380 7.002117 5.728812 5.881809 38 H 11.217759 11.003849 8.617487 7.404310 7.351732 39 H 13.433026 13.014276 10.620005 9.482269 9.289079 40 H 12.408878 11.374621 9.222708 8.393185 7.925152 41 H 9.943202 8.982198 6.796756 5.918963 5.502769 42 H 4.148554 2.668222 1.085169 2.174631 2.906550 43 H 3.892870 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771159 2.377412 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659906 2.647775 22 C 3.118968 4.178464 4.709150 4.631644 3.880468 23 C 4.785135 5.668896 6.416711 6.694769 6.158034 24 C 4.863325 5.629856 6.078390 6.235089 5.775629 25 C 6.109166 6.702012 6.964779 7.140313 6.829950 26 C 7.157690 7.722941 8.095696 8.395572 8.120344 27 C 8.362819 8.826837 9.066985 9.361582 9.176823 28 C 8.660546 9.039452 9.057600 9.245000 9.132640 29 C 7.824211 8.191498 8.068166 8.127123 8.013010 30 C 6.522449 6.990676 6.963891 6.999243 6.783747 31 C 10.020205 10.327488 10.262293 10.451580 10.408374 32 H 5.667126 6.319763 7.009602 6.635777 5.801756 33 H 5.513833 6.104635 5.988972 4.901063 3.914423 34 H 1.081342 2.107930 3.395055 3.852322 3.427162 35 H 3.307280 2.182487 1.088617 2.160071 3.324148 36 H 3.478054 4.396282 4.401357 3.723677 2.718980 37 H 5.620591 6.454099 7.289128 7.668445 7.171264 38 H 7.193145 7.819254 8.373640 8.754083 8.428535 39 H 9.210363 9.666781 9.977673 10.339357 10.163848 40 H 8.327943 8.617016 8.316964 8.281173 8.233493 41 H 5.995914 6.453301 6.283540 6.169680 5.937969 42 H 4.304061 5.235825 5.257135 4.249769 2.949831 43 H 4.681011 5.871121 6.284429 5.534262 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702905 4.228453 32 H 6.332619 7.343037 9.050657 9.479275 10.912344 33 H 5.011421 6.459032 8.787385 8.609846 9.786632 34 H 2.953470 3.075184 4.323904 4.700248 6.035568 35 H 4.926033 5.369079 6.841639 6.420001 7.126912 36 H 1.084759 2.125342 4.475127 3.907336 4.938958 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144068 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760063 4.148673 6.475678 6.206992 7.351031 43 H 3.057450 4.072792 6.035227 6.085975 7.359046 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452619 3.717733 32 H 11.926720 13.248400 13.644707 12.777367 11.402830 33 H 11.074526 12.194877 12.175691 11.024119 9.776395 34 H 6.941771 8.218886 8.687066 7.990355 6.669852 35 H 8.193511 9.051926 8.975100 8.017536 7.039247 36 H 6.269782 7.328698 7.303776 6.204580 4.915532 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631307 9.739454 9.746833 8.640115 7.374309 43 H 8.484756 9.690239 9.914060 8.977457 7.663986 31 32 33 34 35 31 C 0.000000 32 H 15.055515 0.000000 33 H 13.462515 4.166214 0.000000 34 H 10.077534 5.610830 6.084715 0.000000 35 H 10.094175 8.033239 6.981922 4.187721 0.000000 36 H 8.617825 6.902244 4.883701 3.962514 5.179999 37 H 6.628637 9.736497 9.759992 5.033678 7.658871 38 H 4.579181 11.773217 11.295941 6.817594 8.522522 39 H 2.673493 14.053230 13.177076 8.986828 9.937770 40 H 2.673744 13.256433 11.197329 8.613256 8.210697 41 H 4.593721 10.783840 8.886279 6.289864 6.408590 42 H 11.049267 5.198523 2.576441 4.789094 6.246649 43 H 11.269281 4.796670 3.546155 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633201 2.243272 0.000000 39 H 8.332292 4.693942 2.450941 0.000000 40 H 6.513228 6.336644 4.950816 4.297746 0.000000 41 H 4.096832 4.789742 4.289798 4.949459 2.475537 42 H 2.495792 7.477382 8.881649 10.716329 8.886657 43 H 3.193492 6.906276 8.548553 10.574679 9.391748 41 42 43 41 H 0.000000 42 H 6.535952 0.000000 43 H 7.007990 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200903 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3189923310 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000011 0.000007 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3307 1211. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000991 0.000000150 -0.000000479 2 9 0.000000615 0.000001941 -0.000000464 3 9 0.000001333 -0.000000154 0.000000684 4 8 -0.000000468 -0.000000043 -0.000000223 5 1 -0.000000440 0.000000055 -0.000000191 6 7 0.000000868 -0.000000253 0.000000510 7 7 -0.000000053 -0.000000152 0.000000078 8 7 0.000000471 -0.000000486 0.000000417 9 7 -0.000000256 -0.000000214 -0.000000064 10 7 -0.000000635 -0.000000473 -0.000000024 11 6 0.000000361 0.000000058 0.000000091 12 6 0.000000879 -0.000000471 0.000000506 13 6 0.000000222 -0.000000703 0.000000383 14 6 0.000000113 -0.000000160 0.000000175 15 6 0.000000413 0.000000303 0.000000065 16 6 0.000000394 0.000000901 -0.000000181 17 6 0.000000759 0.000001398 -0.000000184 18 6 0.000001322 0.000001208 0.000000129 19 6 0.000001580 0.000000858 0.000000372 20 6 0.000001131 0.000000180 0.000000407 21 6 0.000000081 -0.000000267 0.000000147 22 6 -0.000000298 -0.000000160 -0.000000152 23 6 -0.000001205 0.000000052 -0.000000555 24 6 -0.000000746 -0.000000121 -0.000000259 25 6 -0.000000723 -0.000000192 -0.000000236 26 6 -0.000001190 -0.000000084 -0.000000519 27 6 -0.000001206 -0.000000260 -0.000000496 28 6 -0.000000637 -0.000000366 -0.000000220 29 6 -0.000000127 -0.000000419 0.000000031 30 6 -0.000000207 -0.000000397 0.000000040 31 6 -0.000000660 -0.000000411 -0.000000035 32 1 0.000000137 0.000000266 -0.000000012 33 1 0.000001280 -0.000000735 0.000000851 34 1 -0.000000118 0.000000974 -0.000000410 35 1 0.000001540 0.000001592 0.000000059 36 1 0.000000351 -0.000000572 0.000000375 37 1 -0.000001588 0.000000197 -0.000000790 38 1 -0.000001581 0.000000091 -0.000000730 39 1 -0.000001545 -0.000000061 -0.000000652 40 1 0.000000206 -0.000000616 0.000000340 41 1 0.000000155 -0.000000484 0.000000260 42 1 0.000000615 -0.000000896 0.000000617 43 1 -0.000000154 -0.000001073 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001941 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 0.000000158 RMS 0.000000031 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 27 105 DE= 3.23D-11 DEPred=-3.62D-12 R=-8.92D+00 Trust test=-8.92D+00 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00042 0.00219 0.00312 0.00379 0.00954 Eigenvalues --- 0.01156 0.01496 0.01533 0.01583 0.01823 Eigenvalues --- 0.01874 0.01956 0.01985 0.02036 0.02116 Eigenvalues --- 0.02138 0.02170 0.02184 0.02188 0.02217 Eigenvalues --- 0.02232 0.02238 0.02255 0.02309 0.02424 Eigenvalues --- 0.02452 0.02538 0.02590 0.02650 0.02866 Eigenvalues --- 0.03088 0.03791 0.04251 0.05317 0.05621 Eigenvalues --- 0.05822 0.05894 0.06612 0.06756 0.07529 Eigenvalues --- 0.07783 0.08471 0.09196 0.10059 0.12471 Eigenvalues --- 0.13022 0.14298 0.15699 0.15883 0.15948 Eigenvalues --- 0.15993 0.16007 0.16010 0.16023 0.16126 Eigenvalues --- 0.16542 0.17782 0.19512 0.20580 0.21260 Eigenvalues --- 0.21999 0.22358 0.22808 0.22919 0.24013 Eigenvalues --- 0.24163 0.24335 0.24382 0.24605 0.24999 Eigenvalues --- 0.25250 0.25870 0.26156 0.27179 0.28022 Eigenvalues --- 0.29226 0.29892 0.30731 0.31839 0.32497 Eigenvalues --- 0.33234 0.33725 0.34414 0.35024 0.35101 Eigenvalues --- 0.35302 0.35371 0.35427 0.35468 0.35477 Eigenvalues --- 0.35545 0.35631 0.35783 0.35856 0.35989 Eigenvalues --- 0.36022 0.36243 0.36877 0.40808 0.42326 Eigenvalues --- 0.42775 0.43567 0.44196 0.46058 0.46546 Eigenvalues --- 0.46965 0.47967 0.48405 0.49227 0.49875 Eigenvalues --- 0.51092 0.51378 0.52110 0.53005 0.53490 Eigenvalues --- 0.54666 0.56330 0.56836 0.59421 0.60525 Eigenvalues --- 0.64964 0.67771 1.34833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.96018533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51905 0.48095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 -0.00000 0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 -0.00000 0.00000 -0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 -0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94634 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 -0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11431 A43 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 -0.00000 0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 0.00000 2.07429 A61 2.10877 0.00000 -0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 -0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 0.00000 -0.00000 -0.00799 D4 3.13975 -0.00000 0.00000 0.00000 0.00000 3.13975 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 -0.00000 -0.00001 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00001 2.95563 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 0.00000 -3.12968 D19 0.00972 0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00001 -0.87137 D21 -3.02773 0.00000 0.00000 0.00000 0.00001 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00001 1.18530 D23 2.25164 0.00000 0.00000 0.00000 0.00001 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00001 0.09530 D25 -1.97488 0.00000 0.00000 0.00000 0.00001 -1.97487 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 -0.00000 0.00000 -0.00000 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14052 0.00000 -0.00000 0.00000 0.00000 -3.14052 D30 1.14929 0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35165 0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54577 D36 -0.92431 0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85794 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85491 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00000 -0.00001 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00001 1.19641 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00001 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47830 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25823 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09335 -0.00000 -0.00000 -0.00000 -0.00000 -0.09335 D76 3.02132 0.00000 -0.00000 -0.00000 -0.00000 3.02132 D77 1.24513 -0.00000 -0.00000 -0.00000 -0.00000 1.24513 D78 -1.92339 -0.00000 -0.00000 -0.00000 -0.00000 -1.92339 D79 -2.68967 -0.00000 -0.00000 -0.00000 -0.00000 -2.68967 D80 0.42500 -0.00000 -0.00000 -0.00000 -0.00000 0.42500 D81 0.00549 0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13936 -0.00000 -0.00000 -0.00000 -0.00001 -3.13937 D86 0.00222 -0.00000 -0.00000 -0.00000 -0.00001 0.00221 D87 0.00168 -0.00000 -0.00001 -0.00000 -0.00001 0.00167 D88 -3.13992 -0.00000 -0.00001 -0.00000 -0.00001 -3.13993 D89 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 -0.00000 0.00000 -0.00000 0.00051 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D93 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 0.00000 0.00000 -0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 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 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.407567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728843 5.277936 7.316787 2 9 0 -1.125670 7.880266 3.771345 3 9 0 3.832342 9.717978 3.954471 4 8 0 3.138758 5.678180 4.877477 5 1 0 3.377181 5.429823 3.958316 6 7 0 5.322749 7.403098 0.970488 7 7 0 4.498335 5.999982 2.520864 8 7 0 4.998409 7.112442 3.111069 9 7 0 2.015981 7.547912 8.471431 10 7 0 -0.444521 9.372456 15.439520 11 6 0 4.713156 6.224596 1.238934 12 6 0 5.480129 7.934867 2.169665 13 6 0 4.933345 7.261415 4.555594 14 6 0 3.529276 6.988492 5.058575 15 6 0 2.380136 8.044996 4.919163 16 6 0 1.043543 7.521074 4.564345 17 6 0 0.089425 8.349131 4.105245 18 6 0 0.282114 9.779867 4.196152 19 6 0 1.557692 10.217335 4.183345 20 6 0 2.589017 9.396516 4.382461 21 6 0 3.037532 7.616471 6.290598 22 6 0 2.288286 6.928984 7.362205 23 6 0 1.086617 5.483353 8.893707 24 6 0 1.331603 6.744135 9.356562 25 6 0 0.942203 7.293469 10.668432 26 6 0 0.248377 6.521628 11.607168 27 6 0 -0.110419 7.050927 12.833812 28 6 0 0.222785 8.373315 13.143690 29 6 0 0.915703 9.154578 12.215076 30 6 0 1.269383 8.614570 10.990516 31 6 0 -0.146532 8.926228 14.413905 32 1 0 4.420084 5.514103 0.479350 33 1 0 5.925475 8.891650 2.398545 34 1 0 0.837042 6.467170 4.690619 35 1 0 -0.579627 10.399836 4.437249 36 1 0 3.644128 8.421717 6.691000 37 1 0 0.575993 4.668841 9.384846 38 1 0 -0.017506 5.495017 11.384211 39 1 0 -0.647702 6.444935 13.553917 40 1 0 1.173774 10.179426 12.455540 41 1 0 1.806037 9.213360 10.265736 42 1 0 5.276772 8.258790 4.810333 43 1 0 5.594750 6.525133 5.018738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243141 0.000000 3 F 5.953474 5.290804 0.000000 4 O 2.845749 4.925247 4.201544 0.000000 5 H 3.744250 5.129844 4.312246 0.981520 0.000000 6 N 7.596577 7.046601 4.060066 4.796845 4.075067 7 N 5.585007 6.060412 4.040083 2.739640 1.910062 8 N 5.634140 6.207243 2.976552 2.938640 2.485440 9 N 2.562897 5.663148 5.330224 4.203931 5.167917 10 N 9.352401 11.782908 12.260396 11.749227 12.726657 11 C 6.836855 6.576187 4.511507 4.002036 3.132337 12 C 6.901036 6.797421 3.013341 4.231655 3.727856 13 C 4.671960 6.140821 2.758308 2.414702 2.476513 14 C 3.356647 4.911287 2.959898 1.379209 1.913936 15 C 3.718791 3.692600 2.416279 2.485773 2.959131 16 C 3.616246 2.337382 3.602185 2.807888 3.191625 17 C 4.736447 1.344537 3.988221 4.126591 4.399237 18 C 5.665577 2.402249 3.558983 5.044646 5.344051 19 C 5.851958 3.582187 2.340037 4.856492 5.126543 20 C 5.129607 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873240 3.241226 2.400860 3.215016 22 C 1.743845 5.045226 4.666396 2.908898 3.875517 23 C 1.715031 6.072726 7.061665 4.514350 5.441290 24 C 2.543270 6.206742 6.654324 4.946138 5.920546 25 C 3.989323 7.224281 7.701196 6.400717 7.377530 26 C 4.705945 8.070566 9.034669 7.372547 8.335849 27 C 6.079799 9.156793 10.074782 8.703152 9.672939 28 C 6.767746 9.481681 9.963873 9.170438 10.148175 29 C 6.299427 8.779958 8.778485 8.418294 9.386519 30 C 4.984027 7.641461 7.569161 7.034643 8.002329 31 C 8.197326 10.738568 11.218649 10.596529 11.574141 32 H 7.351809 6.869596 5.485844 4.583911 3.632900 33 H 7.406737 7.254386 2.735859 4.923138 4.572848 34 H 3.017672 2.587304 4.481238 2.440352 2.839835 35 H 6.313053 2.662672 4.490376 6.026129 6.370772 36 H 3.734070 5.618587 3.033861 3.327350 4.060818 37 H 2.444776 6.687324 8.098554 5.282320 6.154102 38 H 4.431795 8.054389 9.373141 7.234166 8.165297 39 H 6.775813 9.898856 11.087514 9.497674 10.454936 40 H 7.123166 9.273016 8.919030 9.030472 9.980809 41 H 4.918315 7.249080 6.647753 6.580804 7.521116 42 H 5.268358 6.497232 2.224434 3.351889 3.512468 43 H 4.667094 6.968243 3.799080 2.601765 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630793 6.149633 0.000000 10 N 15.700085 14.237172 13.664694 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339657 7.201550 14.603329 13 C 3.608974 2.433222 1.453643 4.891511 12.322248 14 C 4.483403 2.890710 2.442641 3.774996 11.368305 15 C 4.966190 3.797458 3.315753 3.605317 10.973548 16 C 5.589395 4.292449 4.233197 4.026373 11.131549 17 C 6.173278 5.240921 5.159061 4.839127 11.392896 18 C 6.439094 5.905136 5.525939 5.125030 11.274188 19 C 5.693683 5.403451 4.756960 5.071837 11.464038 20 C 4.805056 4.318272 3.555081 4.523869 11.465666 21 C 5.794076 4.354064 3.769415 2.409212 9.945399 22 C 7.091319 5.402401 5.044857 1.299078 8.870277 23 C 9.187363 7.247058 7.169027 2.303136 7.766413 24 C 9.310732 7.570252 7.251710 1.377638 6.860398 25 C 10.641960 8.983431 8.579004 2.458567 5.385952 26 C 11.818004 10.044659 9.751695 3.743064 4.826412 27 C 13.053038 11.344690 10.983425 4.878415 3.505829 28 C 13.233964 11.694335 11.182570 5.072164 2.591219 29 C 12.203708 10.805760 10.184387 4.219818 3.506383 30 C 10.876507 9.433833 8.845774 2.835658 4.827576 31 C 14.593095 13.098936 12.550472 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197468 33 H 2.149049 3.226985 2.129020 7.346409 14.521538 34 H 5.902279 4.281491 4.497592 4.105173 11.208121 35 H 7.472410 6.986912 6.609100 5.580796 11.050961 36 H 6.048108 4.897397 4.045266 2.565995 9.703482 37 H 10.040382 8.016916 8.055385 3.346183 7.734632 38 H 11.857687 9.960258 9.809197 4.102894 5.626935 39 H 13.960911 12.182279 11.890214 5.843238 3.488146 40 H 12.523116 11.279107 10.552411 4.848434 3.489157 41 H 10.101780 8.806663 8.111372 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953962 12.122420 43 H 4.151281 2.777999 2.083207 5.076884 12.376298 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612099 1.516208 0.000000 15 C 4.722386 4.145097 2.695377 1.567214 0.000000 16 C 5.119109 5.058559 3.898469 2.589744 1.478807 17 C 5.840229 5.742628 4.984928 3.820046 2.449963 18 C 6.404625 5.876226 5.301485 4.368021 2.816774 19 C 5.879496 4.964885 4.502340 3.883117 2.436575 20 C 4.945180 3.923189 3.175611 2.672040 1.469110 21 C 5.501303 4.801015 2.594304 1.467668 1.580075 22 C 6.623489 6.177551 3.870907 2.617309 2.687448 23 C 8.502752 8.397953 6.064491 4.789600 4.902266 24 C 8.809126 8.383293 6.024070 4.833443 4.741537 25 C 10.211660 9.655735 7.300482 6.185180 5.973821 26 C 11.292598 10.882782 8.498289 7.339368 7.182928 27 C 12.585344 12.073095 9.696018 8.585195 8.356597 28 C 12.903629 12.176253 9.858047 8.844190 8.509101 29 C 11.978361 11.100989 8.853992 7.920744 7.523701 30 C 10.614373 9.797949 7.527541 6.552799 6.198348 31 C 14.300184 13.511608 11.214413 10.236630 9.864621 32 H 1.080583 3.137030 4.464561 4.892512 5.502613 33 H 3.150809 1.079886 2.880078 4.054571 4.431677 34 H 5.195886 5.483393 4.174776 2.766820 2.218763 35 H 7.461595 6.923775 6.344805 5.376467 3.812835 36 H 5.974545 4.904120 2.751062 2.175347 2.208846 37 H 9.267814 9.315381 7.002117 5.728811 5.881810 38 H 11.217758 11.003851 8.617489 7.404310 7.351730 39 H 13.433025 13.014277 10.620007 9.482269 9.289078 40 H 12.408875 11.374620 9.222707 8.393184 7.925155 41 H 9.943199 8.982198 6.796755 5.918962 5.502773 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892871 3.180834 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639136 3.742177 4.081582 3.659908 2.647775 22 C 3.118970 4.178468 4.709156 4.631649 3.880468 23 C 4.785137 5.668901 6.416719 6.694774 6.158035 24 C 4.863328 5.629862 6.078399 6.235095 5.775630 25 C 6.109169 6.702020 6.964790 7.140320 6.829951 26 C 7.157690 7.722945 8.095704 8.395576 8.120343 27 C 8.362819 8.826842 9.066993 9.361587 9.176823 28 C 8.660549 9.039461 9.057613 9.245008 9.132641 29 C 7.824216 8.191509 8.068182 8.127134 8.013013 30 C 6.522454 6.990688 6.963907 6.999254 6.783751 31 C 10.020208 10.327497 10.262306 10.451589 10.408376 32 H 5.667112 6.319740 7.009576 6.635756 5.801742 33 H 5.513839 6.104640 5.988976 4.901068 3.914430 34 H 1.081342 2.107930 3.395055 3.852324 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478054 4.396283 4.401361 3.723680 2.718979 37 H 5.620593 6.454105 7.289136 7.668450 7.171265 38 H 7.193143 7.819255 8.373644 8.754085 8.428533 39 H 9.210363 9.666784 9.977680 10.339361 10.163847 40 H 8.327950 8.617031 8.316983 8.281186 8.233497 41 H 5.995922 6.453316 6.283560 6.169694 5.937974 42 H 4.304063 5.235826 5.257137 4.249772 2.949834 43 H 4.681010 5.871119 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702906 4.228453 32 H 6.332615 7.343034 9.050656 9.479272 10.912342 33 H 5.011424 6.459034 8.787387 8.609848 9.786634 34 H 2.953469 3.075183 4.323903 4.700248 6.035568 35 H 4.926039 5.369088 6.841651 6.420015 7.126929 36 H 1.084759 2.125342 4.475127 3.907336 4.938958 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143444 42 H 2.760064 4.148673 6.475677 6.206991 7.351031 43 H 3.057452 4.072793 6.035227 6.085976 7.359048 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248397 13.644703 12.777363 11.402826 33 H 11.074529 12.194879 12.175692 11.024120 9.776397 34 H 6.941768 8.218884 8.687066 7.990357 6.669854 35 H 8.193523 9.051940 8.975119 8.017560 7.039270 36 H 6.269783 7.328699 7.303776 6.204579 4.915531 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631307 9.739454 9.746832 8.640114 7.374307 43 H 8.484759 9.690243 9.914063 8.977457 7.663987 31 32 33 34 35 31 C 0.000000 32 H 15.055511 0.000000 33 H 13.462516 4.166214 0.000000 34 H 10.077534 5.610822 6.084723 0.000000 35 H 10.094195 8.033211 6.981925 4.187721 0.000000 36 H 8.617825 6.902240 4.883702 3.962513 5.180005 37 H 6.628637 9.736497 9.759994 5.033677 7.658883 38 H 4.579181 11.773215 11.295944 6.817589 8.522530 39 H 2.673493 14.053228 13.177078 8.986824 9.937782 40 H 2.673744 13.256429 11.197329 8.613259 8.210724 41 H 4.593721 10.783836 8.886280 6.289868 6.408617 42 H 11.049267 5.198523 2.576441 4.789095 6.246653 43 H 11.269284 4.796672 3.546152 4.769361 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633202 2.243272 0.000000 39 H 8.332292 4.693942 2.450941 0.000000 40 H 6.513227 6.336644 4.950816 4.297746 0.000000 41 H 4.096830 4.789742 4.289798 4.949459 2.475537 42 H 2.495792 7.477381 8.881650 10.716329 8.886655 43 H 3.193496 6.906276 8.548557 10.574683 9.391748 41 42 43 41 H 0.000000 42 H 6.535949 0.000000 43 H 7.007989 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200905 0.0637569 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3191044712 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000009 -0.000006 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 58. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1212 343. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 58. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2527 1373. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001028 0.000000101 -0.000000482 2 9 0.000000640 0.000001962 -0.000000448 3 9 0.000001336 -0.000000150 0.000000641 4 8 -0.000000474 -0.000000041 -0.000000180 5 1 -0.000000430 0.000000051 -0.000000216 6 7 0.000000847 -0.000000170 0.000000483 7 7 0.000000110 -0.000000189 0.000000059 8 7 0.000000416 -0.000000437 0.000000353 9 7 -0.000000272 -0.000000215 -0.000000050 10 7 -0.000000617 -0.000000500 -0.000000077 11 6 0.000000337 -0.000000040 0.000000186 12 6 0.000000838 -0.000000478 0.000000557 13 6 0.000000221 -0.000000733 0.000000368 14 6 0.000000030 -0.000000160 0.000000073 15 6 0.000000546 0.000000222 0.000000134 16 6 0.000000312 0.000000943 -0.000000224 17 6 0.000000730 0.000001302 -0.000000212 18 6 0.000001335 0.000001362 0.000000124 19 6 0.000001505 0.000000689 0.000000407 20 6 0.000001167 0.000000341 0.000000393 21 6 0.000000098 -0.000000237 0.000000149 22 6 -0.000000317 -0.000000128 -0.000000100 23 6 -0.000001183 0.000000077 -0.000000579 24 6 -0.000000738 -0.000000131 -0.000000271 25 6 -0.000000723 -0.000000192 -0.000000253 26 6 -0.000001167 -0.000000088 -0.000000483 27 6 -0.000001132 -0.000000123 -0.000000437 28 6 -0.000000668 -0.000000345 -0.000000142 29 6 -0.000000231 -0.000000477 0.000000106 30 6 -0.000000245 -0.000000367 0.000000056 31 6 -0.000000614 -0.000000468 -0.000000188 32 1 0.000000181 0.000000251 -0.000000028 33 1 0.000001240 -0.000000711 0.000000842 34 1 -0.000000108 0.000000942 -0.000000429 35 1 0.000001558 0.000001585 0.000000130 36 1 0.000000381 -0.000000576 0.000000390 37 1 -0.000001600 0.000000197 -0.000000787 38 1 -0.000001553 0.000000056 -0.000000725 39 1 -0.000001502 -0.000000080 -0.000000657 40 1 0.000000176 -0.000000616 0.000000310 41 1 0.000000128 -0.000000465 0.000000235 42 1 0.000000609 -0.000000897 0.000000620 43 1 -0.000000139 -0.000001065 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001962 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 0.000000033 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 27 106 DE= 3.18D-12 DEPred=-5.41D-12 R=-5.89D-01 Trust test=-5.89D-01 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00062 0.00145 0.00229 0.00318 0.00946 Eigenvalues --- 0.01205 0.01504 0.01562 0.01599 0.01824 Eigenvalues --- 0.01875 0.01964 0.01990 0.02033 0.02117 Eigenvalues --- 0.02137 0.02166 0.02176 0.02189 0.02217 Eigenvalues --- 0.02233 0.02238 0.02253 0.02306 0.02433 Eigenvalues --- 0.02452 0.02541 0.02590 0.02648 0.02852 Eigenvalues --- 0.03153 0.03821 0.04223 0.05308 0.05601 Eigenvalues --- 0.05808 0.05886 0.06599 0.06757 0.07527 Eigenvalues --- 0.07865 0.08536 0.09185 0.10105 0.12523 Eigenvalues --- 0.13002 0.14341 0.15785 0.15888 0.15947 Eigenvalues --- 0.15998 0.16007 0.16021 0.16027 0.16137 Eigenvalues --- 0.16745 0.17746 0.19583 0.20579 0.21233 Eigenvalues --- 0.21993 0.22382 0.22834 0.22904 0.23998 Eigenvalues --- 0.24268 0.24347 0.24436 0.24765 0.25001 Eigenvalues --- 0.25267 0.25898 0.26186 0.27221 0.28215 Eigenvalues --- 0.29356 0.29939 0.30993 0.31853 0.32433 Eigenvalues --- 0.33229 0.33823 0.34457 0.35028 0.35098 Eigenvalues --- 0.35320 0.35369 0.35428 0.35476 0.35489 Eigenvalues --- 0.35553 0.35641 0.35786 0.35851 0.35989 Eigenvalues --- 0.36021 0.36236 0.36857 0.40876 0.42473 Eigenvalues --- 0.42776 0.43795 0.44079 0.46059 0.46578 Eigenvalues --- 0.46982 0.48206 0.48404 0.49553 0.49900 Eigenvalues --- 0.51115 0.51744 0.52071 0.53119 0.53470 Eigenvalues --- 0.54732 0.56313 0.56844 0.59442 0.60536 Eigenvalues --- 0.64974 0.67732 1.37224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.24267354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42628 0.57372 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 0.00000 -0.00000 2.98591 R26 2.54011 0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 0.00000 -0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 -0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 0.00000 1.86981 A3 1.79676 0.00000 -0.00000 0.00000 -0.00000 1.79676 A4 1.79611 0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 0.00000 1.99797 A10 2.15933 0.00000 -0.00000 0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 -0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13975 0.00000 -0.00000 0.00000 -0.00000 3.13975 D5 -0.81310 -0.00000 0.00000 -0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00000 0.00000 1.73458 D7 2.95563 -0.00000 0.00000 -0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 0.00000 -3.13155 D12 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 -0.00000 -0.00000 0.00972 D20 -0.87137 -0.00000 -0.00000 0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 0.00000 -0.00000 -3.02772 D22 1.18530 -0.00000 -0.00000 0.00000 -0.00000 1.18530 D23 2.25165 -0.00000 -0.00000 0.00000 -0.00000 2.25165 D24 0.09530 -0.00000 -0.00000 0.00000 -0.00000 0.09529 D25 -1.97487 -0.00000 -0.00000 0.00000 -0.00000 -1.97487 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 0.00000 0.00000 0.00156 D29 -3.14052 -0.00000 -0.00000 0.00000 0.00000 -3.14052 D30 1.14929 -0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54577 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92430 -0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 -0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 -0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 -0.00000 0.21177 D47 -2.85491 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00001 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19641 0.00000 0.00000 0.00000 0.00001 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31373 0.00000 -0.00000 0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 0.00000 0.00000 -0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25823 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09335 0.00000 0.00000 0.00001 0.00001 -0.09334 D76 3.02132 0.00000 0.00000 0.00001 0.00001 3.02133 D77 1.24513 0.00000 0.00000 0.00001 0.00001 1.24513 D78 -1.92339 0.00000 0.00000 0.00001 0.00001 -1.92339 D79 -2.68967 0.00000 0.00000 0.00001 0.00001 -2.68967 D80 0.42500 0.00000 0.00000 0.00001 0.00001 0.42500 D81 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 0.00000 -0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13937 0.00000 0.00000 -0.00000 0.00000 -3.13937 D86 0.00221 0.00000 0.00000 -0.00000 0.00000 0.00222 D87 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00168 D88 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13992 D89 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D93 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 -0.00000 0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14150 D104 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 -0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 0.00000 3.14136 D111 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.865205D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728854 5.277932 7.316789 2 9 0 -1.125673 7.880276 3.771364 3 9 0 3.832342 9.717977 3.954464 4 8 0 3.138758 5.678179 4.877474 5 1 0 3.377180 5.429822 3.958314 6 7 0 5.322746 7.403094 0.970483 7 7 0 4.498335 5.999978 2.520861 8 7 0 4.998409 7.112439 3.111065 9 7 0 2.015984 7.547911 8.471430 10 7 0 -0.444535 9.372460 15.439512 11 6 0 4.713155 6.224591 1.238931 12 6 0 5.480127 7.934864 2.169659 13 6 0 4.933346 7.261413 4.555590 14 6 0 3.529277 6.988491 5.058573 15 6 0 2.380139 8.044997 4.919165 16 6 0 1.043544 7.521078 4.564352 17 6 0 0.089424 8.349138 4.105260 18 6 0 0.282116 9.779873 4.196170 19 6 0 1.557695 10.217338 4.183356 20 6 0 2.589020 9.396517 4.382463 21 6 0 3.037537 7.616469 6.290597 22 6 0 2.288291 6.928982 7.362205 23 6 0 1.086625 5.483350 8.893708 24 6 0 1.331607 6.744133 9.356562 25 6 0 0.942203 7.293469 10.668429 26 6 0 0.248380 6.521626 11.607167 27 6 0 -0.110419 7.050927 12.833809 28 6 0 0.222778 8.373317 13.143685 29 6 0 0.915694 9.154580 12.215069 30 6 0 1.269377 8.614572 10.990511 31 6 0 -0.146542 8.926230 14.413899 32 1 0 4.420085 5.514097 0.479347 33 1 0 5.925471 8.891649 2.398538 34 1 0 0.837042 6.467174 4.690623 35 1 0 -0.579622 10.399843 4.437276 36 1 0 3.644136 8.421713 6.691000 37 1 0 0.576003 4.668837 9.384848 38 1 0 -0.017498 5.495014 11.384212 39 1 0 -0.647700 6.444934 13.553915 40 1 0 1.173759 10.179430 12.455532 41 1 0 1.806029 9.213363 10.265730 42 1 0 5.276773 8.258789 4.810328 43 1 0 5.594752 6.525132 5.018733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243143 0.000000 3 F 5.953477 5.290802 0.000000 4 O 2.845749 4.925249 4.201544 0.000000 5 H 3.744250 5.129850 4.312245 0.981520 0.000000 6 N 7.596576 7.046613 4.060065 4.796844 4.075066 7 N 5.585007 6.060425 4.040084 2.739640 1.910062 8 N 5.634139 6.207250 2.976552 2.938640 2.485440 9 N 2.562897 5.663134 5.330228 4.203931 5.167918 10 N 9.352401 11.782879 12.260399 11.749227 12.726658 11 C 6.836854 6.576202 4.511508 4.002036 3.132336 12 C 6.901035 6.797428 3.013339 4.231654 3.727855 13 C 4.671958 6.140824 2.758309 2.414702 2.476513 14 C 3.356646 4.911288 2.959899 1.379209 1.913936 15 C 3.718793 3.692600 2.416279 2.485773 2.959132 16 C 3.616250 2.337382 3.602184 2.807889 3.191628 17 C 4.736449 1.344537 3.988220 4.126593 4.399243 18 C 5.665579 2.402249 3.558983 5.044647 5.344056 19 C 5.851959 3.582186 2.340037 4.856492 5.126546 20 C 5.129609 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241230 2.400861 3.215016 22 C 1.743845 5.045220 4.666400 2.908898 3.875517 23 C 1.715031 6.072720 7.061669 4.514349 5.441290 24 C 2.543270 6.206728 6.654328 4.946138 5.920546 25 C 3.989323 7.224262 7.701200 6.400717 7.377530 26 C 4.705945 8.070548 9.034672 7.372547 8.335849 27 C 6.079799 9.156772 10.074785 8.703152 9.672939 28 C 6.767746 9.481656 9.963877 9.170439 10.148175 29 C 6.299427 8.779931 8.778488 8.418295 9.386520 30 C 4.984027 7.641436 7.569165 7.034644 8.002329 31 C 8.197326 10.738541 11.218652 10.596529 11.574141 32 H 7.351810 6.869615 5.485844 4.583911 3.632899 33 H 7.406735 7.254389 2.735856 4.923137 4.572846 34 H 3.017677 2.587304 4.481236 2.440353 2.839838 35 H 6.313052 2.662673 4.490376 6.026129 6.370777 36 H 3.734070 5.618585 3.033867 3.327350 4.060819 37 H 2.444776 6.687319 8.098557 5.282320 6.154102 38 H 4.431795 8.054376 9.373145 7.234165 8.165296 39 H 6.775813 9.898836 11.087518 9.497674 10.454936 40 H 7.123166 9.272986 8.919033 9.030473 9.980810 41 H 4.918315 7.249054 6.647756 6.580805 7.521117 42 H 5.268357 6.497232 2.224435 3.351889 3.512468 43 H 4.667090 6.968246 3.799081 2.601766 2.691062 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198772 6.630794 6.149634 0.000000 10 N 15.700087 14.237174 13.664696 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831664 15.432672 12 C 1.321201 2.197962 1.339657 7.201551 14.603331 13 C 3.608974 2.433222 1.453643 4.891512 12.322252 14 C 4.483404 2.890711 2.442641 3.774997 11.368306 15 C 4.966192 3.797462 3.315754 3.605314 10.973543 16 C 5.589400 4.292457 4.233200 4.026366 11.131536 17 C 6.173288 5.240932 5.159067 4.839116 11.392874 18 C 6.439106 5.905147 5.525945 5.125017 11.274163 19 C 5.693692 5.403459 4.756964 5.071829 11.464022 20 C 4.805060 4.318278 3.555083 4.523866 11.465660 21 C 5.794077 4.354065 3.769415 2.409212 9.945399 22 C 7.091319 5.402402 5.044857 1.299078 8.870277 23 C 9.187363 7.247058 7.169027 2.303136 7.766413 24 C 9.310732 7.570253 7.251711 1.377638 6.860398 25 C 10.641961 8.983432 8.579005 2.458567 5.385952 26 C 11.818004 10.044660 9.751696 3.743064 4.826412 27 C 13.053039 11.344691 10.983427 4.878415 3.505829 28 C 13.233966 11.694336 11.182572 5.072164 2.591219 29 C 12.203710 10.805762 10.184390 4.219818 3.506383 30 C 10.876509 9.433835 8.845776 2.835659 4.827576 31 C 14.593097 13.098938 12.550474 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590081 16.197469 33 H 2.149049 3.226985 2.129020 7.346409 14.521541 34 H 5.902282 4.281496 4.497593 4.105167 11.208110 35 H 7.472423 6.986924 6.609106 5.580778 11.050926 36 H 6.048109 4.897398 4.045267 2.565997 9.703485 37 H 10.040382 8.016916 8.055384 3.346183 7.734631 38 H 11.857687 9.960258 9.809197 4.102894 5.626935 39 H 13.960912 12.182280 11.890215 5.843237 3.488146 40 H 12.523118 11.279109 10.552414 4.848434 3.489157 41 H 10.101782 8.806665 8.111375 2.457097 5.644321 42 H 3.934302 3.309055 2.068597 4.953964 12.122425 43 H 4.151281 2.777999 2.083207 5.076886 12.376304 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612099 1.516208 0.000000 15 C 4.722390 4.145097 2.695377 1.567214 0.000000 16 C 5.119116 5.058561 3.898470 2.589745 1.478807 17 C 5.840242 5.742634 4.984929 3.820047 2.449963 18 C 6.404639 5.876233 5.301486 4.368021 2.816774 19 C 5.879506 4.964890 4.502340 3.883116 2.436574 20 C 4.945186 3.923191 3.175611 2.672040 1.469111 21 C 5.501305 4.801016 2.594303 1.467668 1.580075 22 C 6.623490 6.177552 3.870906 2.617309 2.687447 23 C 8.502751 8.397953 6.064491 4.789599 4.902266 24 C 8.809127 8.383294 6.024071 4.833443 4.741535 25 C 10.211661 9.655736 7.300484 6.185180 5.973818 26 C 11.292598 10.882783 8.498290 7.339369 7.182926 27 C 12.585345 12.073096 9.696020 8.585196 8.356594 28 C 12.903630 12.176255 9.858050 8.844191 8.509097 29 C 11.978363 11.100992 8.853996 7.920745 7.523696 30 C 10.614374 9.797951 7.527544 6.552800 6.198343 31 C 14.300185 13.511610 11.214417 10.236630 9.864617 32 H 1.080583 3.137030 4.464561 4.892513 5.502619 33 H 3.150809 1.079886 2.880078 4.054570 4.431676 34 H 5.195891 5.483394 4.174777 2.766820 2.218763 35 H 7.461611 6.923782 6.344805 5.376466 3.812834 36 H 5.974546 4.904121 2.751061 2.175347 2.208846 37 H 9.267813 9.315380 7.002116 5.728811 5.881810 38 H 11.217758 11.003851 8.617489 7.404310 7.351729 39 H 13.433025 13.014278 10.620008 9.482269 9.289076 40 H 12.408877 11.374623 9.222712 8.393185 7.925149 41 H 9.943201 8.982200 6.796759 5.918964 5.502767 42 H 4.148554 2.668222 1.085169 2.174631 2.906551 43 H 3.892871 3.180834 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659906 2.647775 22 C 3.118967 4.178463 4.709150 4.631645 3.880468 23 C 4.785135 5.668897 6.416713 6.694771 6.158035 24 C 4.863322 5.629852 6.078387 6.235088 5.775628 25 C 6.109160 6.702005 6.964773 7.140309 6.829948 26 C 7.157683 7.722932 8.095689 8.395567 8.120341 27 C 8.362811 8.826827 9.066976 9.361576 9.176820 28 C 8.660538 9.039441 9.057590 9.244993 9.132636 29 C 7.824203 8.191488 8.068157 8.127117 8.013007 30 C 6.522443 6.990668 6.963884 6.999239 6.783745 31 C 10.020196 10.327476 10.262282 10.451573 10.408370 32 H 5.667121 6.319756 7.009593 6.635769 5.801750 33 H 5.513839 6.104642 5.988979 4.901070 3.914429 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396282 4.401357 3.723678 2.718980 37 H 5.620592 6.454101 7.289131 7.668448 7.171265 38 H 7.193139 7.819246 8.373633 8.754079 8.428532 39 H 9.210355 9.666769 9.977663 10.339351 10.163844 40 H 8.327936 8.617006 8.316955 8.281168 8.233490 41 H 5.995909 6.453295 6.283535 6.169677 5.937967 42 H 4.304062 5.235825 5.257136 4.249770 2.949832 43 H 4.681011 5.871121 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702906 4.228453 32 H 6.332617 7.343036 9.050656 9.479273 10.912342 33 H 5.011424 6.459034 8.787387 8.609848 9.786635 34 H 2.953469 3.075182 4.323902 4.700243 6.035561 35 H 4.926034 5.369080 6.841643 6.419999 7.126906 36 H 1.084759 2.125342 4.475127 3.907337 4.938960 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760063 4.148673 6.475677 6.206992 7.351034 43 H 3.057450 4.072792 6.035226 6.085977 7.359050 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248398 13.644704 12.777365 11.402827 33 H 11.074530 12.194880 12.175695 11.024123 9.776399 34 H 6.941762 8.218877 8.687056 7.990346 6.669845 35 H 8.193503 9.051915 8.975088 8.017526 7.039239 36 H 6.269784 7.328700 7.303778 6.204582 4.915534 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631309 9.739457 9.746836 8.640119 7.374312 43 H 8.484761 9.690245 9.914067 8.977463 7.663991 31 32 33 34 35 31 C 0.000000 32 H 15.055513 0.000000 33 H 13.462519 4.166214 0.000000 34 H 10.077524 5.610829 6.084722 0.000000 35 H 10.094161 8.033230 6.981929 4.187721 0.000000 36 H 8.617827 6.902243 4.883703 3.962513 5.180000 37 H 6.628637 9.736497 9.759993 5.033677 7.658875 38 H 4.579181 11.773215 11.295944 6.817585 8.522515 39 H 2.673493 14.053228 13.177079 8.986818 9.937759 40 H 2.673744 13.256431 11.197333 8.613248 8.210686 41 H 4.593721 10.783838 8.886282 6.289858 6.408584 42 H 11.049271 5.198523 2.576441 4.789094 6.246650 43 H 11.269289 4.796671 3.546153 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633203 2.243272 0.000000 39 H 8.332294 4.693942 2.450941 0.000000 40 H 6.513230 6.336644 4.950816 4.297747 0.000000 41 H 4.096834 4.789742 4.289798 4.949459 2.475537 42 H 2.495792 7.477381 8.881651 10.716332 8.886661 43 H 3.193493 6.906274 8.548556 10.574685 9.391754 41 42 43 41 H 0.000000 42 H 6.535954 0.000000 43 H 7.007995 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200907 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3192022261 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000001 -0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3128 2946. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1162 218. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001079 0.000000105 -0.000000497 2 9 0.000000684 0.000001938 -0.000000485 3 9 0.000001308 -0.000000155 0.000000729 4 8 -0.000000469 -0.000000035 -0.000000227 5 1 -0.000000432 0.000000062 -0.000000183 6 7 0.000000874 -0.000000213 0.000000431 7 7 0.000000029 -0.000000102 0.000000080 8 7 0.000000447 -0.000000511 0.000000362 9 7 -0.000000202 -0.000000222 0.000000028 10 7 -0.000000636 -0.000000435 0.000000102 11 6 0.000000314 -0.000000016 0.000000163 12 6 0.000000868 -0.000000482 0.000000619 13 6 0.000000198 -0.000000705 0.000000337 14 6 0.000000139 -0.000000179 0.000000140 15 6 0.000000518 0.000000277 0.000000132 16 6 0.000000323 0.000000906 -0.000000163 17 6 0.000000638 0.000001425 -0.000000211 18 6 0.000001377 0.000001249 0.000000066 19 6 0.000001515 0.000000726 0.000000381 20 6 0.000001187 0.000000330 0.000000409 21 6 0.000000110 -0.000000241 0.000000104 22 6 -0.000000352 -0.000000152 -0.000000119 23 6 -0.000001204 0.000000089 -0.000000582 24 6 -0.000000734 -0.000000133 -0.000000306 25 6 -0.000000711 -0.000000189 -0.000000263 26 6 -0.000001226 -0.000000084 -0.000000478 27 6 -0.000001137 -0.000000006 -0.000000395 28 6 -0.000000678 -0.000000309 -0.000000054 29 6 -0.000000255 -0.000000538 0.000000226 30 6 -0.000000217 -0.000000363 0.000000078 31 6 -0.000000535 -0.000000618 -0.000000548 32 1 0.000000154 0.000000256 -0.000000028 33 1 0.000001271 -0.000000714 0.000000848 34 1 -0.000000120 0.000000915 -0.000000409 35 1 0.000001545 0.000001586 0.000000047 36 1 0.000000362 -0.000000567 0.000000388 37 1 -0.000001598 0.000000202 -0.000000796 38 1 -0.000001583 0.000000068 -0.000000745 39 1 -0.000001513 -0.000000067 -0.000000687 40 1 0.000000208 -0.000000649 0.000000308 41 1 0.000000149 -0.000000475 0.000000232 42 1 0.000000611 -0.000000904 0.000000620 43 1 -0.000000151 -0.000001071 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 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 0.000000047 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 27 107 DE= -4.50D-11 DEPred=-5.87D-12 R= 7.68D+00 Trust test= 7.68D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00044 0.00187 0.00326 0.00452 0.00968 Eigenvalues --- 0.01204 0.01490 0.01536 0.01579 0.01824 Eigenvalues --- 0.01874 0.01956 0.01987 0.02044 0.02116 Eigenvalues --- 0.02139 0.02168 0.02175 0.02188 0.02216 Eigenvalues --- 0.02233 0.02239 0.02256 0.02307 0.02425 Eigenvalues --- 0.02456 0.02539 0.02593 0.02654 0.02855 Eigenvalues --- 0.03176 0.03852 0.04223 0.05293 0.05624 Eigenvalues --- 0.05816 0.05899 0.06605 0.06759 0.07531 Eigenvalues --- 0.07763 0.08482 0.09159 0.10066 0.12520 Eigenvalues --- 0.12922 0.14192 0.15647 0.15880 0.15948 Eigenvalues --- 0.15993 0.16007 0.16015 0.16023 0.16121 Eigenvalues --- 0.16520 0.17790 0.19445 0.20555 0.21266 Eigenvalues --- 0.21977 0.22325 0.22858 0.22913 0.23996 Eigenvalues --- 0.24179 0.24344 0.24361 0.24645 0.24999 Eigenvalues --- 0.25261 0.25852 0.26163 0.27071 0.28048 Eigenvalues --- 0.29082 0.29934 0.30753 0.31856 0.32486 Eigenvalues --- 0.33226 0.33831 0.34391 0.35022 0.35110 Eigenvalues --- 0.35295 0.35369 0.35421 0.35472 0.35479 Eigenvalues --- 0.35546 0.35618 0.35780 0.35854 0.35988 Eigenvalues --- 0.36018 0.36228 0.36911 0.40910 0.42442 Eigenvalues --- 0.42776 0.43230 0.44107 0.46062 0.46476 Eigenvalues --- 0.46980 0.48166 0.48438 0.49175 0.49905 Eigenvalues --- 0.51109 0.51353 0.52047 0.53102 0.53587 Eigenvalues --- 0.54615 0.56341 0.56888 0.59421 0.60549 Eigenvalues --- 0.64998 0.67870 1.33721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-4.63614133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83132 0.16868 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 -0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08084 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05394 A42 2.11432 0.00000 -0.00000 -0.00000 -0.00000 2.11431 A43 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 -0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10876 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 -0.00000 -0.00000 -0.00000 2.95563 D8 -0.00823 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00972 0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 0.00000 0.00000 -0.00000 -0.00000 -3.02772 D22 1.18530 0.00000 0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 0.00000 0.00000 -0.00001 -0.00001 2.25164 D24 0.09529 0.00000 0.00000 -0.00001 -0.00001 0.09529 D25 -1.97487 -0.00000 0.00000 -0.00001 -0.00001 -1.97488 D26 -0.00793 0.00000 -0.00000 0.00000 -0.00000 -0.00793 D27 -3.12562 0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D30 1.14929 0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54577 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85794 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 -0.00000 -0.00000 -0.00001 -0.03863 D40 -2.56382 0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 -0.00001 -0.00001 2.45077 D42 -0.07442 -0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 0.00000 0.00000 -2.36107 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00001 0.00001 -2.85491 D48 0.30108 0.00000 0.00000 0.00000 0.00001 0.30109 D49 -0.25974 0.00000 0.00000 0.00000 0.00001 -0.25973 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00001 0.00001 2.31864 D52 -0.80855 0.00000 0.00000 0.00000 0.00001 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00001 -0.00001 0.03501 D54 3.04466 -0.00000 -0.00000 -0.00001 -0.00001 3.04465 D55 -2.51650 -0.00000 -0.00000 -0.00001 -0.00001 -2.51651 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49313 D57 1.19642 -0.00000 -0.00000 -0.00001 -0.00001 1.19641 D58 -2.07713 -0.00000 -0.00000 -0.00001 -0.00001 -2.07714 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84762 0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25823 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09334 -0.00000 -0.00000 -0.00002 -0.00002 -0.09336 D76 3.02133 -0.00000 -0.00000 -0.00002 -0.00002 3.02130 D77 1.24513 -0.00000 -0.00000 -0.00002 -0.00002 1.24511 D78 -1.92339 -0.00000 -0.00000 -0.00002 -0.00002 -1.92341 D79 -2.68967 -0.00000 -0.00000 -0.00002 -0.00002 -2.68969 D80 0.42500 -0.00000 -0.00000 -0.00002 -0.00002 0.42498 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14027 D84 -0.00079 0.00000 -0.00000 0.00000 0.00000 -0.00079 D85 -3.13937 0.00000 -0.00000 0.00000 0.00000 -3.13937 D86 0.00222 -0.00000 -0.00000 0.00000 0.00000 0.00222 D87 0.00168 -0.00000 -0.00000 0.00000 0.00000 0.00168 D88 -3.13992 -0.00000 -0.00000 0.00000 0.00000 -3.13992 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D90 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D91 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D93 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000130 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.514326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728814 5.277946 7.316778 2 9 0 -1.125665 7.880253 3.771305 3 9 0 3.832339 9.717983 3.954478 4 8 0 3.138757 5.678182 4.877481 5 1 0 3.377186 5.429823 3.958323 6 7 0 5.322757 7.403099 0.970498 7 7 0 4.498348 5.999980 2.520875 8 7 0 4.998414 7.112444 3.111079 9 7 0 2.015973 7.547915 8.471432 10 7 0 -0.444484 9.372444 15.439540 11 6 0 4.713171 6.224593 1.238945 12 6 0 5.480130 7.934871 2.169674 13 6 0 4.933342 7.261420 4.555603 14 6 0 3.529271 6.988495 5.058578 15 6 0 2.380129 8.044997 4.919157 16 6 0 1.043541 7.521070 4.564329 17 6 0 0.089425 8.349123 4.105217 18 6 0 0.282109 9.779859 4.196121 19 6 0 1.557685 10.217332 4.183326 20 6 0 2.589010 9.396516 4.382454 21 6 0 3.037518 7.616477 6.290596 22 6 0 2.288270 6.928989 7.362202 23 6 0 1.086593 5.483362 8.893701 24 6 0 1.331592 6.744139 9.356561 25 6 0 0.942200 7.293470 10.668435 26 6 0 0.248374 6.521630 11.607171 27 6 0 -0.110411 7.050926 12.833820 28 6 0 0.222802 8.373310 13.143701 29 6 0 0.915721 9.154572 12.215087 30 6 0 1.269391 8.614568 10.990523 31 6 0 -0.146504 8.926219 14.413921 32 1 0 4.420106 5.514096 0.479361 33 1 0 5.925469 8.891658 2.398554 34 1 0 0.837042 6.467166 4.690603 35 1 0 -0.579637 10.399826 4.437207 36 1 0 3.644110 8.421724 6.691000 37 1 0 0.575964 4.668851 9.384838 38 1 0 -0.017516 5.495021 11.384212 39 1 0 -0.647694 6.444934 13.553924 40 1 0 1.173799 10.179418 12.455555 41 1 0 1.806044 9.213358 10.265743 42 1 0 5.276766 8.258796 4.810342 43 1 0 5.594746 6.525140 5.018752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243132 0.000000 3 F 5.953470 5.290804 0.000000 4 O 2.845751 4.925245 4.201545 0.000000 5 H 3.744251 5.129839 4.312249 0.981520 0.000000 6 N 7.596576 7.046583 4.060071 4.796843 4.075065 7 N 5.585010 6.060406 4.040090 2.739641 1.910062 8 N 5.634143 6.207235 2.976556 2.938640 2.485440 9 N 2.562897 5.663173 5.330221 4.203930 5.167917 10 N 9.352401 11.782969 12.260394 11.749225 12.726656 11 C 6.836855 6.576174 4.511514 4.002035 3.132336 12 C 6.901036 6.797406 3.013342 4.231653 3.727854 13 C 4.671965 6.140818 2.758307 2.414702 2.476512 14 C 3.356649 4.911287 2.959897 1.379209 1.913936 15 C 3.718786 3.692600 2.416278 2.485773 2.959131 16 C 3.616239 2.337382 3.602185 2.807887 3.191623 17 C 4.736439 1.344537 3.988222 4.126590 4.399235 18 C 5.665570 2.402248 3.558983 5.044645 5.344050 19 C 5.851951 3.582187 2.340037 4.856492 5.126543 20 C 5.129602 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873243 3.241221 2.400860 3.215015 22 C 1.743845 5.045235 4.666392 2.908898 3.875517 23 C 1.715031 6.072735 7.061661 4.514350 5.441291 24 C 2.543270 6.206767 6.654321 4.946137 5.920546 25 C 3.989323 7.224319 7.701193 6.400716 7.377529 26 C 4.705946 8.070604 9.034666 7.372547 8.335850 27 C 6.079799 9.156839 10.074779 8.703152 9.672939 28 C 6.767746 9.481734 9.963871 9.170437 10.148174 29 C 6.299427 8.780011 8.778483 8.418292 9.386518 30 C 4.984026 7.641507 7.569159 7.034642 8.002328 31 C 8.197326 10.738626 11.218647 10.596527 11.574140 32 H 7.351808 6.869583 5.485852 4.583910 3.632899 33 H 7.406737 7.254369 2.735855 4.923136 4.572846 34 H 3.017665 2.587304 4.481239 2.440351 2.839833 35 H 6.313045 2.662672 4.490376 6.026128 6.370770 36 H 3.734073 5.618591 3.033853 3.327350 4.060818 37 H 2.444776 6.687331 8.098550 5.282322 6.154103 38 H 4.431795 8.054419 9.373139 7.234166 8.165297 39 H 6.775813 9.898901 11.087512 9.497673 10.454936 40 H 7.123166 9.273073 8.919028 9.030470 9.980807 41 H 4.918315 7.249125 6.647750 6.580802 7.521115 42 H 5.268363 6.497231 2.224432 3.351889 3.512467 43 H 4.667103 6.968241 3.799079 2.601764 2.691059 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198768 6.630793 6.149631 0.000000 10 N 15.700082 14.237170 13.664687 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432669 12 C 1.321201 2.197963 1.339657 7.201546 14.603322 13 C 3.608974 2.433222 1.453643 4.891507 12.322237 14 C 4.483401 2.890711 2.442641 3.774995 11.368303 15 C 4.966185 3.797460 3.315752 3.605324 10.973560 16 C 5.589385 4.292448 4.233194 4.026388 11.131578 17 C 6.173264 5.240917 5.159056 4.839149 11.392942 18 C 6.439081 5.905134 5.525935 5.125051 11.274236 19 C 5.693675 5.403452 4.756958 5.071850 11.464069 20 C 4.805052 4.318276 3.555082 4.523874 11.465680 21 C 5.794074 4.354065 3.769415 2.409211 9.945398 22 C 7.091316 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247060 7.169028 2.303136 7.766413 24 C 9.310729 7.570253 7.251709 1.377638 6.860398 25 C 10.641958 8.983431 8.579001 2.458567 5.385951 26 C 11.818002 10.044659 9.751693 3.743064 4.826412 27 C 13.053036 11.344689 10.983422 4.878415 3.505828 28 C 13.233961 11.694333 11.182565 5.072164 2.591219 29 C 12.203705 10.805758 10.184382 4.219817 3.506383 30 C 10.876504 9.433831 8.845769 2.835658 4.827576 31 C 14.593092 13.098934 12.550466 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197470 33 H 2.149049 3.226985 2.129020 7.346404 14.521528 34 H 5.902270 4.281489 4.497588 4.105188 11.208149 35 H 7.472396 6.986910 6.609096 5.580821 11.051023 36 H 6.048107 4.897398 4.045267 2.565991 9.703475 37 H 10.040381 8.016918 8.055386 3.346183 7.734632 38 H 11.857685 9.960258 9.809196 4.102894 5.626935 39 H 13.960909 12.182279 11.890211 5.843237 3.488145 40 H 12.523112 11.279104 10.552404 4.848433 3.489157 41 H 10.101776 8.806661 8.111367 2.457096 5.644321 42 H 3.934302 3.309055 2.068598 4.953958 12.122408 43 H 4.151282 2.777997 2.083207 5.076877 12.376279 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722385 4.145092 2.695378 1.567215 0.000000 16 C 5.119103 5.058550 3.898468 2.589744 1.478807 17 C 5.840220 5.742616 4.984926 3.820046 2.449963 18 C 6.404617 5.876215 5.301485 4.368021 2.816774 19 C 5.879493 4.964876 4.502340 3.883118 2.436575 20 C 4.945180 3.923185 3.175612 2.672040 1.469110 21 C 5.501303 4.801013 2.594304 1.467668 1.580075 22 C 6.623488 6.177549 3.870906 2.617309 2.687449 23 C 8.502751 8.397952 6.064492 4.789600 4.902266 24 C 8.809126 8.383290 6.024067 4.833442 4.741542 25 C 10.211660 9.655731 7.300476 6.185179 5.973829 26 C 11.292597 10.882779 8.498284 7.339368 7.182936 27 C 12.585344 12.073090 9.696011 8.585194 8.356605 28 C 12.903628 12.176247 9.858038 8.844188 8.509112 29 C 11.978360 11.100983 8.853982 7.920742 7.523712 30 C 10.614372 9.797944 7.527533 6.552797 6.198358 31 C 14.300183 13.511601 11.214403 10.236627 9.864633 32 H 1.080583 3.137030 4.464560 4.892511 5.502613 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195879 5.483385 4.174775 2.766820 2.218763 35 H 7.461587 6.923763 6.344806 5.376468 3.812835 36 H 5.974544 4.904119 2.751062 2.175347 2.208846 37 H 9.267814 9.315380 7.002118 5.728812 5.881809 38 H 11.217759 11.003848 8.617486 7.404310 7.351735 39 H 13.433025 13.014273 10.620000 9.482268 9.289087 40 H 12.408873 11.374613 9.222696 8.393182 7.925168 41 H 9.943198 8.982192 6.796746 5.918960 5.502783 42 H 4.148554 2.668222 1.085169 2.174632 2.906554 43 H 3.892871 3.180836 1.092735 2.117184 3.557197 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639137 3.742180 4.081585 3.659910 2.647774 22 C 3.118975 4.178475 4.709162 4.631652 3.880468 23 C 4.785141 5.668907 6.416724 6.694776 6.158034 24 C 4.863341 5.629882 6.078417 6.235106 5.775634 25 C 6.109188 6.702049 6.964819 7.140338 6.829959 26 C 7.157709 7.722973 8.095731 8.395593 8.120350 27 C 8.362842 8.826877 9.067028 9.361608 9.176832 28 C 8.660575 9.039501 9.057654 9.245034 9.132653 29 C 7.824242 8.191551 8.068226 8.127162 8.013025 30 C 6.522478 6.990725 6.963946 6.999279 6.783761 31 C 10.020236 10.327540 10.262351 10.451618 10.408388 32 H 5.667107 6.319732 7.009569 6.635754 5.801744 33 H 5.513829 6.104626 5.988962 4.901057 3.914422 34 H 1.081342 2.107930 3.395055 3.852324 3.427163 35 H 3.307281 2.182486 1.088617 2.160071 3.324148 36 H 3.478055 4.396286 4.401364 3.723681 2.718977 37 H 5.620595 6.454109 7.289138 7.668451 7.171263 38 H 7.193158 7.819277 8.373665 8.754098 8.428538 39 H 9.210384 9.666817 9.977713 10.339381 10.163856 40 H 8.327979 8.617076 8.317031 8.281218 8.233512 41 H 5.995946 6.453353 6.283599 6.169720 5.937985 42 H 4.304063 5.235826 5.257138 4.249773 2.949835 43 H 4.681009 5.871118 6.284428 5.534264 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447179 6.306977 5.211568 4.269197 2.794733 29 C 6.478222 5.512495 4.953644 3.762221 2.420028 30 C 5.119744 4.128439 3.772868 2.484392 1.398604 31 C 8.822802 7.722939 6.621678 5.702905 4.228453 32 H 6.332614 7.343034 9.050656 9.479272 10.912342 33 H 5.011421 6.459031 8.787385 8.609844 9.786628 34 H 2.953471 3.075189 4.323908 4.700262 6.035587 35 H 4.926043 5.369096 6.841658 6.420038 7.126965 36 H 1.084759 2.125341 4.475127 3.907333 4.938954 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931727 6.144068 5.894688 4.629233 3.402371 41 H 4.457393 3.725779 4.038933 2.673716 2.143444 42 H 2.760065 4.148673 6.475678 6.206988 7.351025 43 H 3.057453 4.072793 6.035228 6.085971 7.359037 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452498 1.433720 2.452618 3.717733 32 H 11.926719 13.248399 13.644705 12.777364 11.402827 33 H 11.074523 12.194872 12.175684 11.024111 9.776389 34 H 6.941788 8.218907 8.687091 7.990382 6.669877 35 H 8.193559 9.051984 8.975173 8.017616 7.039319 36 H 6.269779 7.328694 7.303770 6.204572 4.915525 37 H 2.911850 4.247454 5.289310 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082522 42 H 8.631301 9.739447 9.746822 8.640103 7.374298 43 H 8.484750 9.690230 9.914047 8.977440 7.663972 31 32 33 34 35 31 C 0.000000 32 H 15.055513 0.000000 33 H 13.462507 4.166214 0.000000 34 H 10.077561 5.610815 6.084714 0.000000 35 H 10.094253 8.033202 6.981911 4.187721 0.000000 36 H 8.617818 6.902240 4.883700 3.962515 5.180011 37 H 6.628637 9.736497 9.759992 5.033680 7.658886 38 H 4.579181 11.773216 11.295940 6.817605 8.522556 39 H 2.673492 14.053230 13.177072 8.986846 9.937824 40 H 2.673744 13.256431 11.197319 8.613287 8.210787 41 H 4.593721 10.783836 8.886271 6.289891 6.408667 42 H 11.049255 5.198523 2.576441 4.789095 6.246655 43 H 11.269265 4.796671 3.546155 4.769360 7.312619 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633200 2.243273 0.000000 39 H 8.332288 4.693943 2.450941 0.000000 40 H 6.513219 6.336644 4.950816 4.297746 0.000000 41 H 4.096823 4.789742 4.289798 4.949459 2.475537 42 H 2.495793 7.477383 8.881646 10.716322 8.886642 43 H 3.193498 6.906279 8.548550 10.574671 9.391728 41 42 43 41 H 0.000000 42 H 6.535939 0.000000 43 H 7.007974 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200898 0.0637568 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3186627847 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000016 0.000009 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3045 3002. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2611 604. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000977 0.000000111 -0.000000491 2 9 0.000000539 0.000001924 -0.000000460 3 9 0.000001297 -0.000000164 0.000000651 4 8 -0.000000476 -0.000000030 -0.000000173 5 1 -0.000000430 0.000000025 -0.000000242 6 7 0.000000855 -0.000000201 0.000000486 7 7 0.000000017 -0.000000185 0.000000067 8 7 0.000000378 -0.000000419 0.000000295 9 7 -0.000000303 -0.000000233 -0.000000097 10 7 -0.000000604 -0.000000533 -0.000000195 11 6 0.000000336 -0.000000007 0.000000151 12 6 0.000000918 -0.000000492 0.000000623 13 6 0.000000268 -0.000000733 0.000000455 14 6 -0.000000001 -0.000000211 0.000000069 15 6 0.000000469 0.000000351 0.000000061 16 6 0.000000350 0.000000892 -0.000000195 17 6 0.000000895 0.000001367 -0.000000176 18 6 0.000001304 0.000001248 0.000000122 19 6 0.000001566 0.000000763 0.000000387 20 6 0.000001165 0.000000256 0.000000387 21 6 0.000000090 -0.000000266 0.000000225 22 6 -0.000000299 -0.000000114 -0.000000095 23 6 -0.000001172 0.000000054 -0.000000541 24 6 -0.000000734 -0.000000099 -0.000000271 25 6 -0.000000726 -0.000000192 -0.000000237 26 6 -0.000001164 -0.000000096 -0.000000486 27 6 -0.000001160 -0.000000264 -0.000000518 28 6 -0.000000657 -0.000000377 -0.000000232 29 6 -0.000000150 -0.000000430 -0.000000010 30 6 -0.000000224 -0.000000362 0.000000040 31 6 -0.000000690 -0.000000340 0.000000156 32 1 0.000000168 0.000000271 -0.000000029 33 1 0.000001245 -0.000000729 0.000000819 34 1 -0.000000100 0.000000996 -0.000000421 35 1 0.000001543 0.000001626 0.000000127 36 1 0.000000380 -0.000000575 0.000000366 37 1 -0.000001608 0.000000191 -0.000000794 38 1 -0.000001571 0.000000074 -0.000000725 39 1 -0.000001531 -0.000000084 -0.000000643 40 1 0.000000185 -0.000000592 0.000000324 41 1 0.000000129 -0.000000471 0.000000262 42 1 0.000000605 -0.000000902 0.000000613 43 1 -0.000000126 -0.000001050 0.000000344 ------------------------------------------------------------------- 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 0.000000179 RMS 0.000000034 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 27 108 DE= 1.41D-11 DEPred=-1.51D-11 R=-9.31D-01 Trust test=-9.31D-01 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -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 --- 0.00061 0.00163 0.00225 0.00368 0.00943 Eigenvalues --- 0.01195 0.01512 0.01543 0.01587 0.01824 Eigenvalues --- 0.01874 0.01961 0.01988 0.02033 0.02116 Eigenvalues --- 0.02138 0.02168 0.02176 0.02189 0.02217 Eigenvalues --- 0.02233 0.02239 0.02252 0.02307 0.02437 Eigenvalues --- 0.02452 0.02539 0.02592 0.02651 0.02867 Eigenvalues --- 0.03148 0.03821 0.04270 0.05290 0.05611 Eigenvalues --- 0.05814 0.05885 0.06603 0.06754 0.07540 Eigenvalues --- 0.07837 0.08508 0.09156 0.10028 0.12508 Eigenvalues --- 0.12987 0.14367 0.15712 0.15877 0.15946 Eigenvalues --- 0.15994 0.16006 0.16014 0.16024 0.16130 Eigenvalues --- 0.16607 0.17753 0.19486 0.20554 0.21253 Eigenvalues --- 0.21983 0.22424 0.22832 0.22894 0.23961 Eigenvalues --- 0.24197 0.24344 0.24382 0.24679 0.25000 Eigenvalues --- 0.25255 0.25868 0.26157 0.27215 0.28165 Eigenvalues --- 0.29197 0.29954 0.30907 0.31822 0.32428 Eigenvalues --- 0.33226 0.33855 0.34422 0.35030 0.35105 Eigenvalues --- 0.35308 0.35368 0.35421 0.35474 0.35477 Eigenvalues --- 0.35545 0.35626 0.35780 0.35852 0.35989 Eigenvalues --- 0.36024 0.36226 0.36930 0.40874 0.42394 Eigenvalues --- 0.42774 0.43373 0.43642 0.46062 0.46574 Eigenvalues --- 0.46979 0.48130 0.48327 0.49402 0.49845 Eigenvalues --- 0.51113 0.51509 0.52081 0.53083 0.53366 Eigenvalues --- 0.54620 0.56287 0.56773 0.59360 0.60524 Eigenvalues --- 0.64960 0.67931 1.34260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.47306602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53675 0.46325 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 -0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 -0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 -0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08084 -0.00000 -0.00000 0.00000 -0.00000 2.08084 A30 2.10299 0.00000 0.00000 -0.00000 0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05394 -0.00000 0.00000 -0.00000 -0.00000 2.05394 A42 2.11431 0.00000 0.00000 -0.00000 0.00000 2.11431 A43 2.10718 0.00000 -0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14696 0.00000 -0.00000 0.00000 -0.00000 2.14696 A47 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10876 0.00000 0.00000 -0.00000 0.00000 2.10876 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 0.00000 0.00000 -0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 0.00000 -0.00799 D4 3.13975 -0.00000 -0.00000 -0.00000 -0.00000 3.13975 D5 -0.81310 -0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95563 -0.00000 0.00000 -0.00000 -0.00000 2.95563 D8 -0.00823 0.00000 0.00000 -0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 0.00000 -0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 -0.00000 0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 0.00000 -0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02772 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 -0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 -0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 -0.00000 0.00000 -3.12562 D28 0.00156 0.00000 0.00000 -0.00000 0.00000 0.00156 D29 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D30 1.14929 0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54577 0.00000 -0.00000 0.00000 0.00000 -0.54577 D36 -0.92430 0.00000 -0.00000 0.00000 0.00000 -0.92430 D37 2.85795 -0.00000 -0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00000 0.00000 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36107 0.00000 -0.00000 0.00000 -0.00000 -2.36107 D46 0.21177 0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85491 -0.00000 -0.00000 0.00000 0.00000 -2.85491 D48 0.30109 -0.00000 -0.00000 0.00000 0.00000 0.30109 D49 -0.25973 -0.00000 -0.00000 0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 0.00000 0.00000 2.89627 D51 2.31864 -0.00000 -0.00000 0.00000 0.00000 2.31864 D52 -0.80855 -0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03501 0.00000 0.00000 -0.00000 -0.00000 0.03501 D54 3.04465 0.00000 0.00000 -0.00000 -0.00000 3.04465 D55 -2.51651 0.00000 0.00000 -0.00000 -0.00000 -2.51651 D56 0.49313 0.00000 0.00000 -0.00000 -0.00000 0.49313 D57 1.19641 0.00000 0.00001 -0.00001 -0.00000 1.19641 D58 -2.07714 0.00000 0.00000 -0.00000 -0.00000 -2.07714 D59 -0.21352 0.00000 0.00000 -0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 0.00000 -2.56588 D61 2.31373 0.00000 -0.00000 0.00000 0.00000 2.31373 D62 -0.03863 0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 -0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 0.00000 -2.47831 D71 -0.25823 -0.00000 -0.00000 0.00000 -0.00000 -0.25823 D72 2.69314 -0.00000 -0.00000 0.00000 -0.00000 2.69314 D73 2.76420 0.00000 -0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09336 0.00000 0.00001 -0.00001 0.00001 -0.09336 D76 3.02130 0.00000 0.00001 -0.00001 0.00000 3.02131 D77 1.24511 0.00000 0.00001 -0.00001 0.00000 1.24512 D78 -1.92341 0.00000 0.00001 -0.00000 0.00000 -1.92340 D79 -2.68969 0.00000 0.00001 -0.00001 0.00000 -2.68968 D80 0.42498 0.00000 0.00001 -0.00000 0.00000 0.42499 D81 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.14027 0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 0.00000 0.00000 -0.00079 D85 -3.13937 0.00000 -0.00000 0.00001 0.00001 -3.13936 D86 0.00222 0.00000 -0.00000 0.00001 0.00001 0.00222 D87 0.00168 0.00000 -0.00000 0.00001 0.00001 0.00168 D88 -3.13992 0.00000 -0.00000 0.00001 0.00001 -3.13992 D89 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D91 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14108 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.815890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728822 5.277943 7.316781 2 9 0 -1.125665 7.880261 3.771315 3 9 0 3.832344 9.717980 3.954479 4 8 0 3.138755 5.678181 4.877479 5 1 0 3.377182 5.429823 3.958320 6 7 0 5.322754 7.403099 0.970495 7 7 0 4.498340 5.999981 2.520871 8 7 0 4.998412 7.112442 3.111076 9 7 0 2.015976 7.547913 8.471432 10 7 0 -0.444498 9.372449 15.439533 11 6 0 4.713163 6.224595 1.238941 12 6 0 5.480131 7.934868 2.169672 13 6 0 4.933343 7.261416 4.555600 14 6 0 3.529273 6.988493 5.058578 15 6 0 2.380132 8.044997 4.919159 16 6 0 1.043542 7.521073 4.564334 17 6 0 0.089427 8.349128 4.105224 18 6 0 0.282114 9.779864 4.196128 19 6 0 1.557691 10.217334 4.183331 20 6 0 2.589015 9.396516 4.382457 21 6 0 3.037523 7.616474 6.290597 22 6 0 2.288275 6.928987 7.362203 23 6 0 1.086599 5.483359 8.893703 24 6 0 1.331595 6.744138 9.356562 25 6 0 0.942201 7.293470 10.668434 26 6 0 0.248383 6.521626 11.607174 27 6 0 -0.110406 7.050923 12.833821 28 6 0 0.222796 8.373311 13.143698 29 6 0 0.915707 9.154576 12.215080 30 6 0 1.269380 8.614571 10.990518 31 6 0 -0.146514 8.926222 14.413916 32 1 0 4.420094 5.514101 0.479356 33 1 0 5.925474 8.891653 2.398553 34 1 0 0.837041 6.467169 4.690608 35 1 0 -0.579630 10.399833 4.437217 36 1 0 3.644117 8.421721 6.691000 37 1 0 0.575971 4.668848 9.384840 38 1 0 -0.017498 5.495014 11.384219 39 1 0 -0.647683 6.444929 13.553928 40 1 0 1.173776 10.179425 12.455544 41 1 0 1.806028 9.213363 10.265735 42 1 0 5.276770 8.258791 4.810340 43 1 0 5.594746 6.525134 5.018747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243137 0.000000 3 F 5.953470 5.290804 0.000000 4 O 2.845750 4.925245 4.201544 0.000000 5 H 3.744251 5.129838 4.312248 0.981520 0.000000 6 N 7.596576 7.046586 4.060069 4.796844 4.075066 7 N 5.585009 6.060404 4.040087 2.739641 1.910063 8 N 5.634142 6.207236 2.976554 2.938640 2.485441 9 N 2.562897 5.663167 5.330220 4.203930 5.167917 10 N 9.352401 11.782950 12.260393 11.749225 12.726656 11 C 6.836855 6.576173 4.511511 4.002036 3.132337 12 C 6.901036 6.797410 3.013341 4.231654 3.727856 13 C 4.671963 6.140819 2.758307 2.414702 2.476513 14 C 3.356648 4.911287 2.959896 1.379209 1.913936 15 C 3.718788 3.692600 2.416278 2.485773 2.959131 16 C 3.616242 2.337382 3.602185 2.807887 3.191622 17 C 4.736443 1.344537 3.988221 4.126590 4.399233 18 C 5.665574 2.402248 3.558983 5.044645 5.344048 19 C 5.851955 3.582187 2.340037 4.856492 5.126542 20 C 5.129604 4.058494 1.353651 3.791211 4.066417 21 C 2.869578 4.873243 3.241221 2.400860 3.215015 22 C 1.743845 5.045233 4.666392 2.908898 3.875517 23 C 1.715031 6.072735 7.061662 4.514350 5.441290 24 C 2.543270 6.206761 6.654321 4.946137 5.920545 25 C 3.989323 7.224309 7.701193 6.400716 7.377529 26 C 4.705945 8.070600 9.034667 7.372547 8.335849 27 C 6.079799 9.156832 10.074780 8.703151 9.672939 28 C 6.767746 9.481719 9.963870 9.170437 10.148174 29 C 6.299427 8.779991 8.778481 8.418293 9.386518 30 C 4.984026 7.641488 7.569157 7.034642 8.002328 31 C 8.197326 10.738609 11.218646 10.596527 11.574140 32 H 7.351809 6.869581 5.485848 4.583911 3.632900 33 H 7.406737 7.254374 2.735857 4.923137 4.572847 34 H 3.017668 2.587304 4.481239 2.440351 2.839832 35 H 6.313050 2.662672 4.490376 6.026128 6.370769 36 H 3.734072 5.618590 3.033853 3.327350 4.060818 37 H 2.444776 6.687331 8.098550 5.282321 6.154102 38 H 4.431795 8.054423 9.373140 7.234165 8.165296 39 H 6.775813 9.898897 11.087513 9.497673 10.454935 40 H 7.123166 9.273048 8.919026 9.030471 9.980808 41 H 4.918315 7.249102 6.647748 6.580803 7.521116 42 H 5.268361 6.497232 2.224432 3.351889 3.512468 43 H 4.667099 6.968241 3.799079 2.601764 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198768 6.630792 6.149632 0.000000 10 N 15.700082 14.237171 13.664690 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831661 15.432669 12 C 1.321201 2.197963 1.339657 7.201547 14.603324 13 C 3.608974 2.433222 1.453643 4.891508 12.322241 14 C 4.483402 2.890710 2.442641 3.774996 11.368304 15 C 4.966186 3.797458 3.315752 3.605322 10.973556 16 C 5.589387 4.292446 4.233194 4.026384 11.131568 17 C 6.173266 5.240915 5.159056 4.839144 11.392929 18 C 6.439082 5.905131 5.525934 5.125047 11.274223 19 C 5.693674 5.403448 4.756957 5.071848 11.464060 20 C 4.805052 4.318272 3.555080 4.523873 11.465675 21 C 5.794074 4.354064 3.769414 2.409211 9.945398 22 C 7.091317 5.402401 5.044857 1.299078 8.870277 23 C 9.187362 7.247059 7.169028 2.303136 7.766413 24 C 9.310730 7.570252 7.251709 1.377638 6.860398 25 C 10.641958 8.983431 8.579002 2.458567 5.385952 26 C 11.818002 10.044658 9.751693 3.743064 4.826412 27 C 13.053036 11.344689 10.983422 4.878415 3.505829 28 C 13.233962 11.694333 11.182566 5.072164 2.591219 29 C 12.203705 10.805759 10.184384 4.219818 3.506383 30 C 10.876505 9.433832 8.845771 2.835658 4.827576 31 C 14.593093 13.098934 12.550468 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197469 33 H 2.149049 3.226985 2.129020 7.346405 14.521531 34 H 5.902273 4.281488 4.497589 4.105183 11.208139 35 H 7.472397 6.986906 6.609095 5.580817 11.051006 36 H 6.048106 4.897397 4.045266 2.565993 9.703478 37 H 10.040382 8.016917 8.055386 3.346183 7.734632 38 H 11.857686 9.960257 9.809195 4.102894 5.626935 39 H 13.960909 12.182278 11.890211 5.843237 3.488146 40 H 12.523113 11.279105 10.552407 4.848433 3.489157 41 H 10.101777 8.806662 8.111370 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953959 12.122412 43 H 4.151282 2.777998 2.083207 5.076880 12.376286 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722383 4.145094 2.695378 1.567215 0.000000 16 C 5.119102 5.058552 3.898468 2.589744 1.478807 17 C 5.840219 5.742618 4.984926 3.820046 2.449963 18 C 6.404615 5.876216 5.301485 4.368021 2.816774 19 C 5.879489 4.964877 4.502340 3.883117 2.436575 20 C 4.945178 3.923185 3.175611 2.672040 1.469110 21 C 5.501302 4.801013 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870906 2.617309 2.687449 23 C 8.502751 8.397953 6.064492 4.789600 4.902266 24 C 8.809126 8.383291 6.024068 4.833442 4.741541 25 C 10.211660 9.655732 7.300478 6.185179 5.973826 26 C 11.292597 10.882779 8.498284 7.339368 7.182935 27 C 12.585344 12.073091 9.696012 8.585194 8.356604 28 C 12.903628 12.176249 9.858042 8.844189 8.509108 29 C 11.978360 11.100985 8.853987 7.920743 7.523707 30 C 10.614372 9.797946 7.527537 6.552798 6.198353 31 C 14.300183 13.511603 11.214407 10.236628 9.864629 32 H 1.080583 3.137030 4.464561 4.892511 5.502611 33 H 3.150809 1.079886 2.880078 4.054569 4.431674 34 H 5.195880 5.483388 4.174775 2.766820 2.218763 35 H 7.461584 6.923765 6.344805 5.376468 3.812835 36 H 5.974544 4.904119 2.751062 2.175347 2.208845 37 H 9.267814 9.315380 7.002118 5.728812 5.881809 38 H 11.217758 11.003848 8.617484 7.404309 7.351737 39 H 13.433024 13.014273 10.620001 9.482268 9.289086 40 H 12.408873 11.374616 9.222702 8.393183 7.925161 41 H 9.943198 8.982194 6.796752 5.918962 5.502776 42 H 4.148554 2.668222 1.085169 2.174632 2.906554 43 H 3.892871 3.180835 1.092735 2.117184 3.557197 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639137 3.742179 4.081584 3.659910 2.647774 22 C 3.118974 4.178474 4.709162 4.631652 3.880468 23 C 4.785141 5.668908 6.416725 6.694778 6.158035 24 C 4.863338 5.629878 6.078414 6.235105 5.775633 25 C 6.109183 6.702042 6.964813 7.140334 6.829957 26 C 7.157707 7.722972 8.095731 8.395594 8.120351 27 C 8.362838 8.826872 9.067024 9.361607 9.176831 28 C 8.660567 9.039490 9.057643 9.245028 9.132649 29 C 7.824231 8.191535 8.068210 8.127151 8.013020 30 C 6.522468 6.990710 6.963931 6.999269 6.783756 31 C 10.020227 10.327528 10.262339 10.451610 10.408384 32 H 5.667105 6.319729 7.009565 6.635750 5.801740 33 H 5.513833 6.104630 5.988966 4.901060 3.914424 34 H 1.081342 2.107930 3.395055 3.852324 3.427163 35 H 3.307281 2.182486 1.088618 2.160071 3.324148 36 H 3.478054 4.396286 4.401364 3.723681 2.718977 37 H 5.620595 6.454110 7.289140 7.668452 7.171264 38 H 7.193160 7.819281 8.373670 8.754102 8.428541 39 H 9.210382 9.666815 9.977712 10.339382 10.163856 40 H 8.327965 8.617055 8.317010 8.281204 8.233504 41 H 5.995933 6.453334 6.283579 6.169706 5.937977 42 H 4.304063 5.235826 5.257139 4.249773 2.949835 43 H 4.681009 5.871118 6.284428 5.534264 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447179 6.306977 5.211567 4.269197 2.794733 29 C 6.478222 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822802 7.722940 6.621678 5.702905 4.228453 32 H 6.332614 7.343033 9.050656 9.479272 10.912342 33 H 5.011422 6.459032 8.787386 8.609845 9.786630 34 H 2.953470 3.075187 4.323907 4.700258 6.035581 35 H 4.926043 5.369096 6.841660 6.420035 7.126958 36 H 1.084759 2.125341 4.475127 3.907334 4.938955 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931727 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148673 6.475677 6.206988 7.351027 43 H 3.057453 4.072793 6.035227 6.085972 7.359041 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452619 3.717733 32 H 11.926718 13.248398 13.644704 12.777363 11.402826 33 H 11.074524 12.194874 12.175687 11.024115 9.776392 34 H 6.941785 8.218901 8.687082 7.990371 6.669867 35 H 8.193558 9.051979 8.975159 8.017597 7.039301 36 H 6.269779 7.328695 7.303772 6.204576 4.915528 37 H 2.911850 4.247454 5.289309 5.314832 4.315988 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631301 9.739448 9.746826 8.640108 7.374303 43 H 8.484750 9.690232 9.914053 8.977449 7.663980 31 32 33 34 35 31 C 0.000000 32 H 15.055512 0.000000 33 H 13.462510 4.166214 0.000000 34 H 10.077551 5.610816 6.084718 0.000000 35 H 10.094238 8.033199 6.981915 4.187721 0.000000 36 H 8.617821 6.902240 4.883700 3.962514 5.180010 37 H 6.628637 9.736497 9.759993 5.033680 7.658889 38 H 4.579181 11.773216 11.295940 6.817606 8.522563 39 H 2.673493 14.053229 13.177073 8.986843 9.937823 40 H 2.673744 13.256429 11.197324 8.613273 8.210760 41 H 4.593721 10.783835 8.886275 6.289878 6.408643 42 H 11.049260 5.198523 2.576441 4.789096 6.246655 43 H 11.269273 4.796672 3.546154 4.769360 7.312619 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633199 2.243273 0.000000 39 H 8.332289 4.693942 2.450941 0.000000 40 H 6.513223 6.336644 4.950816 4.297746 0.000000 41 H 4.096828 4.789742 4.289798 4.949459 2.475537 42 H 2.495793 7.477382 8.881644 10.716322 8.886649 43 H 3.193498 6.906277 8.548547 10.574672 9.391740 41 42 43 41 H 0.000000 42 H 6.535946 0.000000 43 H 7.007985 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200901 0.0637569 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3188444662 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2508 806. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2184 183. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001027 0.000000102 -0.000000506 2 9 0.000000615 0.000001947 -0.000000468 3 9 0.000001283 -0.000000149 0.000000668 4 8 -0.000000449 -0.000000033 -0.000000190 5 1 -0.000000418 0.000000043 -0.000000210 6 7 0.000000860 -0.000000166 0.000000512 7 7 0.000000077 -0.000000213 0.000000060 8 7 0.000000375 -0.000000402 0.000000356 9 7 -0.000000246 -0.000000255 -0.000000084 10 7 -0.000000562 -0.000000576 -0.000000203 11 6 0.000000362 -0.000000019 0.000000178 12 6 0.000000878 -0.000000513 0.000000517 13 6 0.000000247 -0.000000715 0.000000388 14 6 -0.000000063 -0.000000271 0.000000076 15 6 0.000000551 0.000000406 0.000000092 16 6 0.000000323 0.000000914 -0.000000182 17 6 0.000000754 0.000001279 -0.000000187 18 6 0.000001338 0.000001330 0.000000099 19 6 0.000001612 0.000000681 0.000000395 20 6 0.000001142 0.000000316 0.000000392 21 6 0.000000114 -0.000000254 0.000000214 22 6 -0.000000344 -0.000000091 -0.000000088 23 6 -0.000001169 0.000000081 -0.000000577 24 6 -0.000000758 -0.000000106 -0.000000263 25 6 -0.000000728 -0.000000182 -0.000000239 26 6 -0.000001196 -0.000000062 -0.000000532 27 6 -0.000001192 -0.000000202 -0.000000494 28 6 -0.000000655 -0.000000392 -0.000000189 29 6 -0.000000122 -0.000000446 0.000000049 30 6 -0.000000209 -0.000000414 0.000000048 31 6 -0.000000705 -0.000000314 0.000000105 32 1 0.000000180 0.000000257 -0.000000028 33 1 0.000001223 -0.000000715 0.000000838 34 1 -0.000000105 0.000000954 -0.000000428 35 1 0.000001530 0.000001613 0.000000109 36 1 0.000000385 -0.000000581 0.000000388 37 1 -0.000001608 0.000000195 -0.000000787 38 1 -0.000001606 0.000000083 -0.000000746 39 1 -0.000001553 -0.000000061 -0.000000657 40 1 0.000000222 -0.000000624 0.000000348 41 1 0.000000163 -0.000000482 0.000000258 42 1 0.000000603 -0.000000886 0.000000619 43 1 -0.000000124 -0.000001072 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 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 0.000000199 RMS 0.000000049 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 27 109 DE= 3.64D-11 DEPred=-4.82D-12 R=-7.55D+00 Trust test=-7.55D+00 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00044 0.00219 0.00278 0.00478 0.00920 Eigenvalues --- 0.01210 0.01445 0.01529 0.01600 0.01825 Eigenvalues --- 0.01874 0.01964 0.01988 0.02040 0.02116 Eigenvalues --- 0.02140 0.02169 0.02176 0.02188 0.02217 Eigenvalues --- 0.02233 0.02239 0.02256 0.02319 0.02414 Eigenvalues --- 0.02459 0.02542 0.02594 0.02653 0.02876 Eigenvalues --- 0.03145 0.03858 0.04292 0.05326 0.05621 Eigenvalues --- 0.05802 0.05895 0.06629 0.06734 0.07535 Eigenvalues --- 0.07749 0.08526 0.09200 0.10062 0.12336 Eigenvalues --- 0.12920 0.14467 0.15569 0.15879 0.15944 Eigenvalues --- 0.15997 0.16007 0.16017 0.16024 0.16123 Eigenvalues --- 0.16497 0.17786 0.19402 0.20548 0.21275 Eigenvalues --- 0.21922 0.22215 0.22823 0.22909 0.23968 Eigenvalues --- 0.24166 0.24356 0.24359 0.24638 0.25000 Eigenvalues --- 0.25255 0.25875 0.26190 0.26898 0.28053 Eigenvalues --- 0.29139 0.29991 0.30682 0.31831 0.32483 Eigenvalues --- 0.33237 0.33865 0.34396 0.35025 0.35114 Eigenvalues --- 0.35317 0.35370 0.35421 0.35468 0.35476 Eigenvalues --- 0.35541 0.35622 0.35770 0.35859 0.35990 Eigenvalues --- 0.36006 0.36236 0.36941 0.40844 0.42289 Eigenvalues --- 0.42774 0.43343 0.43934 0.46067 0.46523 Eigenvalues --- 0.46976 0.48056 0.48321 0.49150 0.49847 Eigenvalues --- 0.51113 0.51412 0.52113 0.52976 0.53395 Eigenvalues --- 0.54618 0.56289 0.56694 0.59355 0.60566 Eigenvalues --- 0.64975 0.67996 1.35628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-6.61031483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10175 0.89825 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 -0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 -0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 -0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 -0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08084 -0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 -0.00000 0.00000 0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05394 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 -0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 -0.00000 0.00000 -0.00000 -0.00000 2.14696 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10876 0.00000 -0.00000 -0.00000 -0.00000 2.10876 A62 2.10150 -0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 -0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 0.00000 0.00000 -0.00799 D4 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D5 -0.81310 -0.00000 0.00000 -0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95563 0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 -0.00000 0.00972 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 0.00000 -0.00000 -3.02772 D22 1.18529 -0.00000 -0.00000 0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 0.00000 0.00000 2.25165 D24 0.09529 -0.00000 -0.00000 0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 -0.00000 0.00000 0.00000 -1.97487 D26 -0.00793 -0.00000 -0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 -0.00000 -0.00000 0.00000 0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 0.00000 0.00000 0.00156 D29 -3.14052 -0.00000 -0.00000 0.00000 0.00000 -3.14052 D30 1.14929 -0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54577 -0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92430 -0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 -0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 -0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 -0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 0.00000 0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36107 -0.00000 0.00000 -0.00000 -0.00000 -2.36107 D46 0.21177 -0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85491 -0.00000 -0.00000 -0.00001 -0.00001 -2.85492 D48 0.30109 -0.00000 -0.00000 -0.00000 -0.00000 0.30109 D49 -0.25974 -0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89627 -0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31864 0.00000 -0.00000 -0.00001 -0.00001 2.31863 D52 -0.80855 0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03501 0.00000 0.00000 0.00001 0.00001 0.03502 D54 3.04465 0.00000 0.00000 0.00001 0.00001 3.04466 D55 -2.51651 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49313 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19641 -0.00000 0.00000 0.00001 0.00001 1.19642 D58 -2.07714 -0.00000 0.00000 0.00001 0.00001 -2.07713 D59 -0.21352 -0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 0.00000 0.00000 -2.56588 D61 2.31373 -0.00000 -0.00000 0.00000 -0.00000 2.31373 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 -0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84763 D68 0.47167 0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 -0.00000 0.00000 0.00000 -2.47831 D71 -0.25823 -0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09336 -0.00000 -0.00000 0.00002 0.00001 -0.09335 D76 3.02131 -0.00000 -0.00000 0.00002 0.00001 3.02132 D77 1.24512 -0.00000 -0.00000 0.00001 0.00001 1.24513 D78 -1.92340 -0.00000 -0.00000 0.00001 0.00001 -1.92339 D79 -2.68968 -0.00000 -0.00000 0.00001 0.00001 -2.68967 D80 0.42499 -0.00000 -0.00000 0.00001 0.00001 0.42500 D81 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00550 D82 -3.13557 0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 0.00000 0.00000 3.14028 D84 -0.00079 0.00000 -0.00000 0.00000 0.00000 -0.00079 D85 -3.13936 -0.00000 -0.00001 0.00000 -0.00000 -3.13936 D86 0.00222 -0.00000 -0.00001 0.00000 -0.00000 0.00222 D87 0.00168 -0.00000 -0.00001 0.00000 -0.00000 0.00168 D88 -3.13992 -0.00000 -0.00001 0.00000 -0.00000 -3.13992 D89 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D90 0.00051 -0.00000 -0.00000 0.00000 -0.00000 0.00051 D91 0.00021 0.00000 -0.00000 0.00000 0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D93 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D100 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D103 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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 0.000073 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.652713D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728841 5.277937 7.316785 2 9 0 -1.125671 7.880272 3.771347 3 9 0 3.832343 9.717978 3.954469 4 8 0 3.138756 5.678180 4.877476 5 1 0 3.377180 5.429823 3.958316 6 7 0 5.322751 7.403095 0.970488 7 7 0 4.498339 5.999978 2.520865 8 7 0 4.998410 7.112440 3.111070 9 7 0 2.015981 7.547912 8.471431 10 7 0 -0.444520 9.372454 15.439521 11 6 0 4.713160 6.224591 1.238935 12 6 0 5.480129 7.934865 2.169664 13 6 0 4.933345 7.261414 4.555594 14 6 0 3.529275 6.988492 5.058575 15 6 0 2.380136 8.044998 4.919162 16 6 0 1.043543 7.521077 4.564345 17 6 0 0.089425 8.349135 4.105247 18 6 0 0.282115 9.779870 4.196155 19 6 0 1.557694 10.217337 4.183347 20 6 0 2.589018 9.396517 4.382460 21 6 0 3.037531 7.616472 6.290597 22 6 0 2.288284 6.928984 7.362204 23 6 0 1.086614 5.483354 8.893706 24 6 0 1.331602 6.744135 9.356561 25 6 0 0.942202 7.293469 10.668431 26 6 0 0.248383 6.521625 11.607170 27 6 0 -0.110412 7.050924 12.833814 28 6 0 0.222785 8.373314 13.143690 29 6 0 0.915697 9.154579 12.215073 30 6 0 1.269376 8.614572 10.990513 31 6 0 -0.146531 8.926226 14.413906 32 1 0 4.420092 5.514096 0.479351 33 1 0 5.925471 8.891650 2.398544 34 1 0 0.837041 6.467173 4.690617 35 1 0 -0.579624 10.399841 4.437255 36 1 0 3.644128 8.421716 6.690999 37 1 0 0.575989 4.668842 9.384844 38 1 0 -0.017495 5.495013 11.384216 39 1 0 -0.647690 6.444930 13.553921 40 1 0 1.173763 10.179429 12.455536 41 1 0 1.806025 9.213364 10.265731 42 1 0 5.276771 8.258789 4.810332 43 1 0 5.594749 6.525132 5.018739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243140 0.000000 3 F 5.953474 5.290803 0.000000 4 O 2.845749 4.925248 4.201544 0.000000 5 H 3.744250 5.129846 4.312246 0.981520 0.000000 6 N 7.596576 7.046605 4.060067 4.796844 4.075066 7 N 5.585008 6.060420 4.040086 2.739641 1.910063 8 N 5.634139 6.207246 2.976553 2.938640 2.485441 9 N 2.562897 5.663146 5.330225 4.203930 5.167917 10 N 9.352401 11.782906 12.260398 11.749226 12.726657 11 C 6.836855 6.576195 4.511510 4.002036 3.132337 12 C 6.901035 6.797422 3.013340 4.231654 3.727855 13 C 4.671959 6.140822 2.758308 2.414702 2.476513 14 C 3.356647 4.911288 2.959898 1.379209 1.913936 15 C 3.718791 3.692600 2.416279 2.485773 2.959132 16 C 3.616246 2.337382 3.602184 2.807888 3.191626 17 C 4.736446 1.344537 3.988220 4.126592 4.399240 18 C 5.665576 2.402249 3.558983 5.044646 5.344053 19 C 5.851956 3.582187 2.340037 4.856492 5.126544 20 C 5.129607 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873239 3.241227 2.400860 3.215016 22 C 1.743845 5.045225 4.666397 2.908898 3.875517 23 C 1.715031 6.072724 7.061666 4.514349 5.441289 24 C 2.543270 6.206740 6.654326 4.946137 5.920545 25 C 3.989323 7.224279 7.701198 6.400716 7.377529 26 C 4.705945 8.070568 9.034671 7.372546 8.335849 27 C 6.079798 9.156795 10.074784 8.703151 9.672938 28 C 6.767746 9.481679 9.963875 9.170437 10.148174 29 C 6.299427 8.779952 8.778486 8.418294 9.386519 30 C 4.984027 7.641454 7.569163 7.034643 8.002328 31 C 8.197326 10.738566 11.218651 10.596528 11.574141 32 H 7.351810 6.869607 5.485847 4.583912 3.632900 33 H 7.406735 7.254383 2.735856 4.923137 4.572847 34 H 3.017672 2.587304 4.481237 2.440352 2.839836 35 H 6.313050 2.662673 4.490376 6.026128 6.370774 36 H 3.734070 5.618587 3.033862 3.327350 4.060818 37 H 2.444776 6.687322 8.098555 5.282320 6.154101 38 H 4.431794 8.054396 9.373144 7.234164 8.165295 39 H 6.775813 9.898861 11.087517 9.497672 10.454935 40 H 7.123166 9.273007 8.919031 9.030472 9.980809 41 H 4.918315 7.249069 6.647754 6.580805 7.521117 42 H 5.268358 6.497233 2.224434 3.351889 3.512468 43 H 4.667093 6.968245 3.799080 2.601766 2.691062 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198770 6.630794 6.149633 0.000000 10 N 15.700086 14.237173 13.664694 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201549 14.603329 13 C 3.608974 2.433222 1.453643 4.891510 12.322247 14 C 4.483403 2.890711 2.442641 3.774996 11.368305 15 C 4.966190 3.797462 3.315754 3.605317 10.973548 16 C 5.589396 4.292455 4.233199 4.026372 11.131549 17 C 6.173282 5.240928 5.159064 4.839126 11.392895 18 C 6.439099 5.905144 5.525942 5.125028 11.274186 19 C 5.693687 5.403457 4.756962 5.071836 11.464037 20 C 4.805058 4.318277 3.555083 4.523869 11.465667 21 C 5.794076 4.354066 3.769415 2.409212 9.945399 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187363 7.247059 7.169027 2.303136 7.766413 24 C 9.310731 7.570253 7.251710 1.377638 6.860398 25 C 10.641960 8.983432 8.579004 2.458567 5.385952 26 C 11.818003 10.044659 9.751694 3.743064 4.826412 27 C 13.053038 11.344690 10.983425 4.878415 3.505829 28 C 13.233964 11.694336 11.182570 5.072164 2.591219 29 C 12.203709 10.805762 10.184388 4.219818 3.506383 30 C 10.876508 9.433835 8.845774 2.835659 4.827576 31 C 14.593096 13.098937 12.550472 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590081 16.197471 33 H 2.149049 3.226986 2.129020 7.346407 14.521537 34 H 5.902280 4.281495 4.497592 4.105173 11.208121 35 H 7.472415 6.986920 6.609103 5.580792 11.050956 36 H 6.048108 4.897398 4.045266 2.565996 9.703483 37 H 10.040382 8.016917 8.055384 3.346183 7.734631 38 H 11.857686 9.960257 9.809196 4.102894 5.626935 39 H 13.960911 12.182279 11.890213 5.843237 3.488146 40 H 12.523117 11.279109 10.552412 4.848434 3.489157 41 H 10.101781 8.806665 8.111374 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953962 12.122420 43 H 4.151281 2.777998 2.083207 5.076883 12.376296 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722389 4.145096 2.695377 1.567214 0.000000 16 C 5.119113 5.058558 3.898469 2.589744 1.478807 17 C 5.840237 5.742629 4.984929 3.820047 2.449963 18 C 6.404633 5.876228 5.301486 4.368021 2.816774 19 C 5.879502 4.964885 4.502340 3.883116 2.436574 20 C 4.945184 3.923189 3.175611 2.672040 1.469110 21 C 5.501305 4.801015 2.594304 1.467668 1.580075 22 C 6.623490 6.177551 3.870906 2.617309 2.687448 23 C 8.502752 8.397953 6.064491 4.789599 4.902266 24 C 8.809127 8.383293 6.024070 4.833442 4.741537 25 C 10.211661 9.655734 7.300481 6.185180 5.973821 26 C 11.292598 10.882781 8.498287 7.339368 7.182930 27 C 12.585345 12.073094 9.696016 8.585195 8.356598 28 C 12.903630 12.176253 9.858047 8.844190 8.509101 29 C 11.978362 11.100990 8.853993 7.920744 7.523700 30 C 10.614374 9.797949 7.527542 6.552799 6.198347 31 C 14.300185 13.511608 11.214413 10.236630 9.864622 32 H 1.080583 3.137030 4.464561 4.892513 5.502618 33 H 3.150809 1.079886 2.880078 4.054569 4.431675 34 H 5.195889 5.483392 4.174776 2.766820 2.218763 35 H 7.461604 6.923776 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267814 9.315380 7.002116 5.728811 5.881809 38 H 11.217758 11.003849 8.617486 7.404309 7.351733 39 H 13.433025 13.014276 10.620004 9.482268 9.289080 40 H 12.408877 11.374621 9.222708 8.393185 7.925154 41 H 9.943201 8.982199 6.796757 5.918963 5.502770 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639136 3.742176 4.081580 3.659907 2.647775 22 C 3.118970 4.178467 4.709154 4.631647 3.880468 23 C 4.785137 5.668900 6.416717 6.694773 6.158035 24 C 4.863328 5.629861 6.078397 6.235094 5.775630 25 C 6.109169 6.702018 6.964787 7.140319 6.829952 26 C 7.157693 7.722948 8.095706 8.395578 8.120345 27 C 8.362822 8.826845 9.066995 9.361589 9.176825 28 C 8.660549 9.039459 9.057610 9.245007 9.132642 29 C 7.824213 8.191505 8.068176 8.127130 8.013012 30 C 6.522451 6.990682 6.963900 6.999250 6.783749 31 C 10.020208 10.327496 10.262304 10.451588 10.408376 32 H 5.667118 6.319750 7.009587 6.635765 5.801748 33 H 5.513836 6.104637 5.988974 4.901065 3.914426 34 H 1.081342 2.107930 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088618 2.160071 3.324148 36 H 3.478053 4.396283 4.401359 3.723679 2.718979 37 H 5.620592 6.454103 7.289133 7.668449 7.171265 38 H 7.193148 7.819261 8.373649 8.754089 8.428536 39 H 9.210366 9.666788 9.977683 10.339364 10.163850 40 H 8.327946 8.617023 8.316974 8.281181 8.233495 41 H 5.995917 6.453307 6.283549 6.169686 5.937971 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702906 4.228453 32 H 6.332617 7.343036 9.050657 9.479274 10.912343 33 H 5.011423 6.459033 8.787386 8.609847 9.786633 34 H 2.953469 3.075184 4.323903 4.700248 6.035568 35 H 4.926036 5.369085 6.841647 6.420011 7.126924 36 H 1.084759 2.125342 4.475127 3.907336 4.938958 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148672 6.475677 6.206991 7.351031 43 H 3.057451 4.072792 6.035226 6.085975 7.359046 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248399 13.644705 12.777365 11.402828 33 H 11.074527 12.194877 12.175692 11.024120 9.776397 34 H 6.941771 8.218886 8.687066 7.990355 6.669852 35 H 8.193524 9.051940 8.975114 8.017550 7.039260 36 H 6.269782 7.328699 7.303776 6.204580 4.915532 37 H 2.911849 4.247454 5.289309 5.314832 4.315988 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631305 9.739453 9.746832 8.640115 7.374309 43 H 8.484755 9.690239 9.914061 8.977458 7.663987 31 32 33 34 35 31 C 0.000000 32 H 15.055514 0.000000 33 H 13.462516 4.166214 0.000000 34 H 10.077534 5.610827 6.084720 0.000000 35 H 10.094190 8.033223 6.981923 4.187721 0.000000 36 H 8.617825 6.902242 4.883701 3.962513 5.180002 37 H 6.628637 9.736497 9.759993 5.033677 7.658878 38 H 4.579181 11.773216 11.295941 6.817594 8.522534 39 H 2.673493 14.053229 13.177076 8.986828 9.937784 40 H 2.673744 13.256432 11.197330 8.613256 8.210711 41 H 4.593721 10.783838 8.886280 6.289864 6.408602 42 H 11.049267 5.198523 2.576441 4.789095 6.246652 43 H 11.269282 4.796671 3.546154 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633201 2.243272 0.000000 39 H 8.332292 4.693942 2.450941 0.000000 40 H 6.513228 6.336644 4.950816 4.297747 0.000000 41 H 4.096833 4.789743 4.289799 4.949459 2.475537 42 H 2.495792 7.477381 8.881647 10.716327 8.886657 43 H 3.193495 6.906275 8.548551 10.574678 9.391749 41 42 43 41 H 0.000000 42 H 6.535952 0.000000 43 H 7.007992 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200904 0.0637569 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3190406354 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1742. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2717. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1177 245. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001070 0.000000069 -0.000000486 2 9 0.000000602 0.000001922 -0.000000501 3 9 0.000001514 -0.000000092 0.000000627 4 8 -0.000000436 -0.000000007 -0.000000315 5 1 -0.000000418 0.000000070 -0.000000126 6 7 0.000000905 -0.000000173 0.000000371 7 7 0.000000042 -0.000000102 0.000000078 8 7 0.000000448 -0.000000522 0.000000399 9 7 -0.000000231 -0.000000227 0.000000064 10 7 -0.000000635 -0.000000443 0.000000059 11 6 0.000000303 -0.000000045 0.000000208 12 6 0.000000843 -0.000000492 0.000000608 13 6 0.000000188 -0.000000675 0.000000302 14 6 0.000000069 -0.000000252 0.000000158 15 6 0.000000489 0.000000128 0.000000159 16 6 0.000000317 0.000000930 -0.000000184 17 6 0.000000818 0.000001392 -0.000000146 18 6 0.000001350 0.000001316 0.000000129 19 6 0.000001349 0.000000871 0.000000360 20 6 0.000001092 0.000000216 0.000000473 21 6 0.000000137 -0.000000237 0.000000061 22 6 -0.000000395 -0.000000153 -0.000000125 23 6 -0.000001175 0.000000118 -0.000000596 24 6 -0.000000748 -0.000000098 -0.000000285 25 6 -0.000000691 -0.000000179 -0.000000259 26 6 -0.000001170 -0.000000066 -0.000000572 27 6 -0.000001174 -0.000000118 -0.000000371 28 6 -0.000000654 -0.000000365 -0.000000166 29 6 -0.000000212 -0.000000425 0.000000154 30 6 -0.000000232 -0.000000485 0.000000014 31 6 -0.000000606 -0.000000517 -0.000000280 32 1 0.000000147 0.000000253 -0.000000030 33 1 0.000001261 -0.000000712 0.000000864 34 1 -0.000000113 0.000000969 -0.000000424 35 1 0.000001592 0.000001541 0.000000027 36 1 0.000000380 -0.000000557 0.000000411 37 1 -0.000001587 0.000000204 -0.000000798 38 1 -0.000001567 0.000000077 -0.000000729 39 1 -0.000001507 -0.000000057 -0.000000655 40 1 0.000000184 -0.000000639 0.000000327 41 1 0.000000135 -0.000000471 0.000000225 42 1 0.000000611 -0.000000884 0.000000623 43 1 -0.000000152 -0.000001081 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 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 0.000000036 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 27 110 DE= -1.82D-12 DEPred=-3.65D-12 R= 4.98D-01 Trust test= 4.98D-01 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00064 0.00200 0.00235 0.00377 0.00968 Eigenvalues --- 0.01223 0.01527 0.01553 0.01584 0.01825 Eigenvalues --- 0.01875 0.01968 0.01993 0.02042 0.02116 Eigenvalues --- 0.02140 0.02169 0.02177 0.02188 0.02216 Eigenvalues --- 0.02233 0.02240 0.02255 0.02312 0.02435 Eigenvalues --- 0.02457 0.02540 0.02592 0.02653 0.02850 Eigenvalues --- 0.03190 0.03830 0.04266 0.05282 0.05587 Eigenvalues --- 0.05815 0.05860 0.06609 0.06733 0.07517 Eigenvalues --- 0.07845 0.08523 0.09164 0.09997 0.12497 Eigenvalues --- 0.12956 0.14375 0.15715 0.15881 0.15945 Eigenvalues --- 0.15996 0.16007 0.16013 0.16023 0.16131 Eigenvalues --- 0.16584 0.17743 0.19464 0.20581 0.21248 Eigenvalues --- 0.21984 0.22408 0.22833 0.22924 0.23995 Eigenvalues --- 0.24221 0.24348 0.24379 0.24654 0.24998 Eigenvalues --- 0.25244 0.25873 0.26172 0.27101 0.28151 Eigenvalues --- 0.29268 0.29971 0.30794 0.31851 0.32433 Eigenvalues --- 0.33231 0.33893 0.34433 0.35021 0.35095 Eigenvalues --- 0.35320 0.35368 0.35425 0.35476 0.35496 Eigenvalues --- 0.35559 0.35629 0.35778 0.35854 0.35990 Eigenvalues --- 0.36025 0.36236 0.36928 0.40851 0.42384 Eigenvalues --- 0.42775 0.43465 0.44442 0.46059 0.46550 Eigenvalues --- 0.47010 0.48238 0.48402 0.49259 0.49816 Eigenvalues --- 0.51131 0.51479 0.52080 0.52928 0.53353 Eigenvalues --- 0.54602 0.56271 0.56820 0.59459 0.60627 Eigenvalues --- 0.64973 0.67937 1.35963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.79230294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85350 0.14650 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 -0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08084 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05394 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14696 0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10876 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D5 -0.81310 0.00000 -0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 -0.00000 0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 0.00000 0.00000 0.00000 -3.12967 D19 0.00972 0.00000 0.00000 0.00001 0.00001 0.00973 D20 -0.87137 0.00000 0.00000 -0.00001 -0.00001 -0.87138 D21 -3.02772 0.00000 0.00000 -0.00001 -0.00001 -3.02773 D22 1.18529 -0.00000 0.00000 -0.00001 -0.00001 1.18529 D23 2.25165 0.00000 -0.00000 -0.00001 -0.00001 2.25163 D24 0.09529 0.00000 -0.00000 -0.00001 -0.00001 0.09528 D25 -1.97487 -0.00000 -0.00000 -0.00001 -0.00001 -1.97489 D26 -0.00793 0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54577 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85795 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 -0.00001 -0.00001 2.45076 D42 -0.07442 -0.00000 -0.00000 -0.00001 -0.00001 -0.07443 D43 0.10018 0.00000 0.00000 0.00000 0.00000 0.10019 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36107 0.00000 0.00000 0.00000 0.00000 -2.36107 D46 0.21177 -0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85491 D48 0.30109 0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25973 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31864 D52 -0.80855 -0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00001 -0.00001 0.03501 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04465 D55 -2.51650 -0.00000 -0.00000 -0.00001 -0.00001 -2.51651 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49313 D57 1.19642 -0.00000 -0.00000 -0.00001 -0.00001 1.19641 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00001 -2.07714 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31373 -0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25823 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09335 -0.00000 -0.00000 -0.00003 -0.00003 -0.09338 D76 3.02132 -0.00000 -0.00000 -0.00002 -0.00003 3.02129 D77 1.24513 -0.00000 -0.00000 -0.00002 -0.00002 1.24510 D78 -1.92339 -0.00000 -0.00000 -0.00002 -0.00002 -1.92341 D79 -2.68967 -0.00000 -0.00000 -0.00002 -0.00003 -2.68970 D80 0.42500 -0.00000 -0.00000 -0.00002 -0.00002 0.42497 D81 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D86 0.00222 0.00000 0.00000 -0.00000 0.00000 0.00222 D87 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D88 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D89 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D90 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D91 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D93 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D96 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D104 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000026 0.000004 NO Predicted change in Energy=-5.856083D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728797 5.277952 7.316772 2 9 0 -1.125664 7.880250 3.771288 3 9 0 3.832338 9.717986 3.954482 4 8 0 3.138757 5.678184 4.877482 5 1 0 3.377192 5.429822 3.958326 6 7 0 5.322759 7.403097 0.970503 7 7 0 4.498360 5.999975 2.520882 8 7 0 4.998417 7.112444 3.111085 9 7 0 2.015971 7.547916 8.471432 10 7 0 -0.444466 9.372439 15.439549 11 6 0 4.713183 6.224587 1.238952 12 6 0 5.480127 7.934873 2.169678 13 6 0 4.933341 7.261423 4.555608 14 6 0 3.529269 6.988497 5.058579 15 6 0 2.380126 8.044997 4.919152 16 6 0 1.043540 7.521069 4.564319 17 6 0 0.089424 8.349121 4.105204 18 6 0 0.282106 9.779857 4.196110 19 6 0 1.557682 10.217332 4.183320 20 6 0 2.589007 9.396517 4.382451 21 6 0 3.037511 7.616479 6.290594 22 6 0 2.288262 6.928992 7.362200 23 6 0 1.086578 5.483367 8.893696 24 6 0 1.331586 6.744142 9.356560 25 6 0 0.942200 7.293471 10.668436 26 6 0 0.248375 6.521629 11.607173 27 6 0 -0.110406 7.050924 12.833823 28 6 0 0.222811 8.373307 13.143707 29 6 0 0.915728 9.154570 12.215092 30 6 0 1.269394 8.614567 10.990526 31 6 0 -0.146490 8.926215 14.413929 32 1 0 4.420125 5.514086 0.479369 33 1 0 5.925457 8.891664 2.398557 34 1 0 0.837041 6.467164 4.690591 35 1 0 -0.579641 10.399823 4.437192 36 1 0 3.644100 8.421729 6.690998 37 1 0 0.575946 4.668858 9.384831 38 1 0 -0.017518 5.495022 11.384213 39 1 0 -0.647688 6.444932 13.553929 40 1 0 1.173809 10.179415 12.455561 41 1 0 1.806046 9.213357 10.265745 42 1 0 5.276763 8.258800 4.810346 43 1 0 5.594745 6.525144 5.018759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243124 0.000000 3 F 5.953467 5.290805 0.000000 4 O 2.845752 4.925245 4.201545 0.000000 5 H 3.744252 5.129843 4.312252 0.981520 0.000000 6 N 7.596574 7.046576 4.060073 4.796841 4.075063 7 N 5.585012 6.060412 4.040098 2.739642 1.910063 8 N 5.634144 6.207234 2.976559 2.938639 2.485439 9 N 2.562897 5.663185 5.330219 4.203929 5.167917 10 N 9.352401 11.782995 12.260393 11.749224 12.726656 11 C 6.836854 6.576175 4.511522 4.002034 3.132335 12 C 6.901035 6.797397 3.013341 4.231650 3.727852 13 C 4.671968 6.140818 2.758307 2.414702 2.476511 14 C 3.356650 4.911287 2.959896 1.379209 1.913936 15 C 3.718783 3.692600 2.416278 2.485772 2.959133 16 C 3.616233 2.337382 3.602185 2.807887 3.191625 17 C 4.736432 1.344537 3.988222 4.126590 4.399238 18 C 5.665562 2.402248 3.558983 5.044645 5.344053 19 C 5.851946 3.582188 2.340037 4.856493 5.126547 20 C 5.129598 4.058493 1.353651 3.791211 4.066421 21 C 2.869578 4.873244 3.241219 2.400859 3.215016 22 C 1.743845 5.045238 4.666390 2.908897 3.875517 23 C 1.715030 6.072736 7.061659 4.514351 5.441291 24 C 2.543270 6.206777 6.654319 4.946137 5.920546 25 C 3.989323 7.224335 7.701191 6.400715 7.377529 26 C 4.705945 8.070621 9.034665 7.372547 8.335850 27 C 6.079799 9.156859 10.074778 8.703151 9.672939 28 C 6.767746 9.481757 9.963870 9.170436 10.148174 29 C 6.299427 8.780034 8.778481 8.418291 9.386518 30 C 4.984026 7.641526 7.569157 7.034641 8.002327 31 C 8.197326 10.738651 11.218645 10.596526 11.574140 32 H 7.351808 6.869587 5.485861 4.583910 3.632899 33 H 7.406734 7.254355 2.735847 4.923132 4.572843 34 H 3.017661 2.587303 4.481239 2.440351 2.839834 35 H 6.313036 2.662672 4.490376 6.026128 6.370773 36 H 3.734074 5.618590 3.033849 3.327350 4.060818 37 H 2.444776 6.687329 8.098547 5.282322 6.154104 38 H 4.431795 8.054435 9.373138 7.234166 8.165298 39 H 6.775813 9.898922 11.087511 9.497673 10.454936 40 H 7.123166 9.273097 8.919026 9.030469 9.980807 41 H 4.918315 7.249143 6.647748 6.580801 7.521115 42 H 5.268367 6.497231 2.224430 3.351889 3.512467 43 H 4.667109 6.968241 3.799078 2.601765 2.691057 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198766 6.630793 6.149630 0.000000 10 N 15.700080 14.237170 13.664684 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831661 15.432669 12 C 1.321201 2.197963 1.339657 7.201543 14.603317 13 C 3.608974 2.433222 1.453642 4.891504 12.322231 14 C 4.483399 2.890713 2.442641 3.774995 11.368302 15 C 4.966181 3.797464 3.315752 3.605328 10.973567 16 C 5.589378 4.292452 4.233192 4.026397 11.131593 17 C 6.173257 5.240923 5.159055 4.839158 11.392962 18 C 6.439077 5.905141 5.525935 5.125059 11.274255 19 C 5.693673 5.403460 4.756960 5.071856 11.464081 20 C 4.805051 4.318282 3.555083 4.523877 11.465686 21 C 5.794072 4.354067 3.769415 2.409211 9.945398 22 C 7.091314 5.402403 5.044856 1.299079 8.870277 23 C 9.187360 7.247061 7.169028 2.303136 7.766413 24 C 9.310727 7.570253 7.251707 1.377638 6.860398 25 C 10.641956 8.983431 8.578999 2.458567 5.385952 26 C 11.817999 10.044659 9.751691 3.743064 4.826412 27 C 13.053033 11.344689 10.983419 4.878415 3.505829 28 C 13.233959 11.694333 11.182562 5.072164 2.591219 29 C 12.203702 10.805759 10.184379 4.219817 3.506383 30 C 10.876502 9.433832 8.845766 2.835658 4.827576 31 C 14.593090 13.098934 12.550463 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590081 16.197473 33 H 2.149050 3.226985 2.129020 7.346398 14.521521 34 H 5.902262 4.281490 4.497586 4.105199 11.208166 35 H 7.472391 6.986917 6.609097 5.580831 11.051047 36 H 6.048105 4.897400 4.045267 2.565989 9.703472 37 H 10.040379 8.016919 8.055387 3.346183 7.734632 38 H 11.857683 9.960259 9.809195 4.102894 5.626936 39 H 13.960907 12.182279 11.890209 5.843237 3.488146 40 H 12.523109 11.279104 10.552401 4.848433 3.489157 41 H 10.101774 8.806661 8.111364 2.457096 5.644321 42 H 3.934303 3.309055 2.068598 4.953955 12.122402 43 H 4.151284 2.777994 2.083207 5.076872 12.376269 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481911 2.538734 0.000000 14 C 4.071212 3.612094 1.516208 0.000000 15 C 4.722385 4.145086 2.695378 1.567215 0.000000 16 C 5.119103 5.058542 3.898467 2.589744 1.478807 17 C 5.840222 5.742607 4.984925 3.820046 2.449962 18 C 6.404621 5.876207 5.301484 4.368021 2.816774 19 C 5.879498 4.964871 4.502340 3.883118 2.436576 20 C 4.945185 3.923180 3.175612 2.672040 1.469110 21 C 5.501303 4.801010 2.594305 1.467668 1.580075 22 C 6.623488 6.177546 3.870906 2.617309 2.687450 23 C 8.502751 8.397950 6.064493 4.789601 4.902266 24 C 8.809126 8.383287 6.024066 4.833442 4.741545 25 C 10.211660 9.655727 7.300473 6.185178 5.973834 26 C 11.292597 10.882775 8.498281 7.339367 7.182941 27 C 12.585344 12.073086 9.696007 8.585194 8.356611 28 C 12.903628 12.176243 9.858033 8.844187 8.509118 29 C 11.978360 11.100979 8.853977 7.920741 7.523719 30 C 10.614372 9.797939 7.527528 6.552796 6.198364 31 C 14.300183 13.511597 11.214398 10.236627 9.864640 32 H 1.080583 3.137030 4.464560 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054563 4.431661 34 H 5.195876 5.483376 4.174775 2.766820 2.218762 35 H 7.461590 6.923756 6.344806 5.376468 3.812835 36 H 5.974545 4.904117 2.751063 2.175347 2.208845 37 H 9.267813 9.315378 7.002120 5.728813 5.881808 38 H 11.217759 11.003845 8.617483 7.404310 7.351740 39 H 13.433024 13.014269 10.619997 9.482268 9.289092 40 H 12.408873 11.374608 9.222690 8.393180 7.925175 41 H 9.943198 8.982187 6.796741 5.918959 5.502789 42 H 4.148554 2.668223 1.085169 2.174632 2.906554 43 H 3.892869 3.180839 1.092735 2.117185 3.557197 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771162 2.377414 1.348571 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639138 3.742180 4.081584 3.659909 2.647773 22 C 3.118978 4.178477 4.709163 4.631652 3.880467 23 C 4.785142 5.668908 6.416722 6.694775 6.158032 24 C 4.863348 5.629890 6.078423 6.235109 5.775635 25 C 6.109199 6.702062 6.964829 7.140344 6.829962 26 C 7.157720 7.722987 8.095742 8.395600 8.120353 27 C 8.362854 8.826893 9.067041 9.361617 9.176836 28 C 8.660589 9.039519 9.057670 9.245044 9.132658 29 C 7.824256 8.191569 8.068242 8.127172 8.013030 30 C 6.522490 6.990740 6.963959 6.999287 6.783766 31 C 10.020250 10.327560 10.262370 10.451629 10.408394 32 H 5.667109 6.319736 7.009576 6.635762 5.801750 33 H 5.513817 6.104612 5.988948 4.901044 3.914411 34 H 1.081342 2.107930 3.395055 3.852325 3.427163 35 H 3.307281 2.182486 1.088617 2.160071 3.324147 36 H 3.478055 4.396285 4.401361 3.723678 2.718974 37 H 5.620594 6.454107 7.289134 7.668448 7.171260 38 H 7.193167 7.819289 8.373674 8.754103 8.428540 39 H 9.210397 9.666833 9.977726 10.339390 10.163860 40 H 8.327993 8.617094 8.317049 8.281230 8.233517 41 H 5.995958 6.453368 6.283613 6.169728 5.937990 42 H 4.304063 5.235825 5.257138 4.249773 2.949835 43 H 4.681009 5.871118 6.284428 5.534264 4.205250 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447179 6.306977 5.211568 4.269197 2.794733 29 C 6.478221 5.512495 4.953644 3.762221 2.420028 30 C 5.119744 4.128439 3.772868 2.484392 1.398604 31 C 8.822802 7.722940 6.621679 5.702906 4.228453 32 H 6.332615 7.343034 9.050656 9.479273 10.912344 33 H 5.011416 6.459027 8.787382 8.609839 9.786623 34 H 2.953473 3.075194 4.323912 4.700272 6.035600 35 H 4.926043 5.369097 6.841656 6.420045 7.126978 36 H 1.084759 2.125340 4.475127 3.907332 4.938951 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724305 2.737107 2.160512 39 H 8.228562 6.869616 5.064588 4.650264 3.402033 40 H 6.931726 6.144068 5.894688 4.629233 3.402371 41 H 4.457392 3.725779 4.038933 2.673716 2.143444 42 H 2.760065 4.148673 6.475679 6.206986 7.351021 43 H 3.057453 4.072792 6.035230 6.085967 7.359032 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248400 13.644707 12.777367 11.402829 33 H 11.074518 12.194866 12.175677 11.024104 9.776382 34 H 6.941801 8.218921 8.687107 7.990397 6.669891 35 H 8.193572 9.052001 8.975193 8.017637 7.039336 36 H 6.269776 7.328691 7.303766 6.204569 4.915522 37 H 2.911850 4.247455 5.289310 5.314832 4.315988 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082522 42 H 8.631298 9.739443 9.746817 8.640098 7.374293 43 H 8.484744 9.690223 9.914038 8.977431 7.663964 31 32 33 34 35 31 C 0.000000 32 H 15.055515 0.000000 33 H 13.462500 4.166214 0.000000 34 H 10.077577 5.610814 6.084702 0.000000 35 H 10.094276 8.033209 6.981897 4.187721 0.000000 36 H 8.617815 6.902242 4.883696 3.962516 5.180008 37 H 6.628637 9.736497 9.759989 5.033683 7.658882 38 H 4.579181 11.773217 11.295935 6.817617 8.522567 39 H 2.673493 14.053231 13.177066 8.986861 9.937841 40 H 2.673744 13.256433 11.197312 8.613302 8.210810 41 H 4.593721 10.783838 8.886264 6.289904 6.408684 42 H 11.049250 5.198523 2.576441 4.789095 6.246655 43 H 11.269256 4.796669 3.546160 4.769360 7.312619 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633198 2.243273 0.000000 39 H 8.332285 4.693943 2.450941 0.000000 40 H 6.513215 6.336644 4.950816 4.297746 0.000000 41 H 4.096819 4.789742 4.289798 4.949459 2.475537 42 H 2.495794 7.477384 8.881644 10.716318 8.886636 43 H 3.193499 6.906281 8.548546 10.574664 9.391718 41 42 43 41 H 0.000000 42 H 6.535934 0.000000 43 H 7.007966 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200894 0.0637568 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3184640390 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000021 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1744. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1744. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1677 193. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000914 0.000000050 -0.000000502 2 9 0.000000786 0.000002039 -0.000000362 3 9 0.000001133 -0.000000225 0.000000661 4 8 -0.000000474 -0.000000032 -0.000000089 5 1 -0.000000436 0.000000052 -0.000000286 6 7 0.000000826 -0.000000286 0.000000638 7 7 -0.000000021 -0.000000202 0.000000086 8 7 0.000000328 -0.000000404 0.000000436 9 7 -0.000000421 -0.000000193 -0.000000125 10 7 -0.000000626 -0.000000559 -0.000000252 11 6 0.000000356 0.000000190 -0.000000010 12 6 0.000001036 -0.000000587 0.000000421 13 6 0.000000323 -0.000000703 0.000000441 14 6 -0.000000072 -0.000000399 0.000000024 15 6 0.000000759 0.000000603 0.000000265 16 6 0.000000352 0.000000796 -0.000000221 17 6 0.000000370 0.000001272 -0.000000331 18 6 0.000001418 0.000001442 0.000000099 19 6 0.000001698 0.000000394 0.000000490 20 6 0.000001180 0.000000575 0.000000189 21 6 0.000000144 -0.000000197 0.000000113 22 6 -0.000000383 -0.000000106 -0.000000000 23 6 -0.000001143 0.000000051 -0.000000505 24 6 -0.000000719 -0.000000136 -0.000000320 25 6 -0.000000725 -0.000000229 -0.000000240 26 6 -0.000001167 -0.000000087 -0.000000422 27 6 -0.000001128 -0.000000219 -0.000000547 28 6 -0.000000676 -0.000000330 -0.000000187 29 6 -0.000000218 -0.000000509 0.000000009 30 6 -0.000000220 -0.000000284 0.000000088 31 6 -0.000000642 -0.000000354 0.000000081 32 1 0.000000140 0.000000270 -0.000000013 33 1 0.000001262 -0.000000731 0.000000823 34 1 -0.000000130 0.000000871 -0.000000389 35 1 0.000001501 0.000001616 0.000000166 36 1 0.000000416 -0.000000613 0.000000403 37 1 -0.000001593 0.000000206 -0.000000783 38 1 -0.000001542 0.000000059 -0.000000724 39 1 -0.000001521 -0.000000081 -0.000000639 40 1 0.000000159 -0.000000587 0.000000313 41 1 0.000000124 -0.000000477 0.000000249 42 1 0.000000601 -0.000000902 0.000000602 43 1 -0.000000139 -0.000001057 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 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 0.000000333 RMS 0.000000097 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 27 111 DE= -2.05D-11 DEPred=-5.86D-12 R= 3.49D+00 Trust test= 3.49D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00079 0.00140 0.00215 0.00435 0.00910 Eigenvalues --- 0.01186 0.01523 0.01574 0.01621 0.01823 Eigenvalues --- 0.01873 0.01954 0.01993 0.02024 0.02117 Eigenvalues --- 0.02132 0.02138 0.02171 0.02189 0.02216 Eigenvalues --- 0.02232 0.02240 0.02250 0.02303 0.02433 Eigenvalues --- 0.02476 0.02540 0.02590 0.02649 0.02912 Eigenvalues --- 0.03135 0.03843 0.04128 0.05268 0.05613 Eigenvalues --- 0.05835 0.05871 0.06597 0.06717 0.07484 Eigenvalues --- 0.07842 0.08521 0.09134 0.10111 0.12557 Eigenvalues --- 0.13136 0.14016 0.15790 0.15883 0.15943 Eigenvalues --- 0.15997 0.16007 0.16019 0.16023 0.16127 Eigenvalues --- 0.16668 0.17763 0.19370 0.20559 0.21275 Eigenvalues --- 0.22015 0.22580 0.22865 0.22901 0.24003 Eigenvalues --- 0.24247 0.24315 0.24376 0.24642 0.25005 Eigenvalues --- 0.25248 0.25870 0.26129 0.27568 0.28258 Eigenvalues --- 0.29328 0.29931 0.31116 0.31932 0.32502 Eigenvalues --- 0.33218 0.33900 0.34448 0.35051 0.35108 Eigenvalues --- 0.35302 0.35368 0.35428 0.35449 0.35476 Eigenvalues --- 0.35535 0.35621 0.35792 0.35850 0.35990 Eigenvalues --- 0.36050 0.36225 0.36930 0.40827 0.42397 Eigenvalues --- 0.42773 0.43431 0.44505 0.46058 0.46621 Eigenvalues --- 0.46989 0.48223 0.48494 0.49577 0.49932 Eigenvalues --- 0.51125 0.51592 0.52055 0.53237 0.53667 Eigenvalues --- 0.54850 0.56330 0.56779 0.59373 0.60625 Eigenvalues --- 0.64984 0.67738 1.35078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.09326391D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10495 0.89505 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 -0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 -0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 0.00000 -0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 0.00000 -0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 0.00000 -0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08084 -0.00000 -0.00000 0.00000 -0.00000 2.08084 A30 2.10299 0.00000 0.00000 -0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 0.00000 2.10770 A35 2.07249 0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 0.00000 2.13013 A41 2.05394 0.00000 0.00000 -0.00000 -0.00000 2.05394 A42 2.11431 0.00000 0.00000 -0.00000 0.00000 2.11431 A43 2.10718 -0.00000 -0.00000 0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14696 -0.00000 -0.00000 0.00000 -0.00000 2.14696 A47 1.93019 -0.00000 0.00000 -0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 0.00000 -0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 0.00000 2.07429 A61 2.10877 0.00000 -0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 0.00000 -0.00799 D4 3.13975 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00001 2.95563 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 -0.00000 0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12967 0.00000 -0.00000 0.00000 -0.00000 -3.12967 D19 0.00973 0.00000 -0.00000 0.00000 -0.00000 0.00973 D20 -0.87138 0.00000 0.00001 0.00000 0.00001 -0.87137 D21 -3.02773 0.00000 0.00001 -0.00000 0.00001 -3.02773 D22 1.18529 0.00000 0.00001 -0.00000 0.00001 1.18529 D23 2.25163 0.00000 0.00001 -0.00000 0.00001 2.25164 D24 0.09528 0.00000 0.00001 -0.00000 0.00001 0.09529 D25 -1.97489 0.00000 0.00001 -0.00001 0.00001 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 0.00000 0.00000 -3.12562 D28 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D30 1.14929 0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 0.00000 -2.66013 D33 -3.01953 0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54577 0.00000 -0.00000 0.00000 0.00000 -0.54577 D36 -0.92430 0.00000 -0.00000 0.00000 0.00000 -0.92430 D37 2.85795 0.00000 -0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 0.00000 1.54946 D39 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45076 0.00000 0.00001 -0.00001 -0.00000 2.45076 D42 -0.07443 0.00000 0.00001 -0.00000 0.00000 -0.07443 D43 0.10019 0.00000 -0.00000 0.00000 -0.00000 0.10019 D44 2.67303 0.00000 -0.00000 0.00000 -0.00000 2.67303 D45 -2.36107 0.00000 -0.00000 0.00000 -0.00000 -2.36107 D46 0.21177 0.00000 -0.00000 0.00000 -0.00000 0.21177 D47 -2.85491 -0.00000 -0.00000 0.00001 0.00000 -2.85491 D48 0.30109 -0.00000 -0.00000 0.00001 0.00000 0.30109 D49 -0.25973 -0.00000 -0.00000 0.00000 0.00000 -0.25973 D50 2.89626 0.00000 -0.00000 0.00000 0.00000 2.89627 D51 2.31864 -0.00000 -0.00000 0.00001 0.00000 2.31864 D52 -0.80855 0.00000 -0.00000 0.00001 0.00000 -0.80854 D53 0.03501 0.00000 0.00001 -0.00001 -0.00000 0.03501 D54 3.04465 0.00000 0.00000 -0.00001 -0.00000 3.04465 D55 -2.51651 0.00000 0.00001 -0.00001 -0.00000 -2.51651 D56 0.49313 0.00000 0.00000 -0.00000 -0.00000 0.49313 D57 1.19641 0.00000 0.00001 -0.00001 -0.00000 1.19640 D58 -2.07714 0.00000 0.00000 -0.00001 -0.00000 -2.07714 D59 -0.21352 0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25823 -0.00000 -0.00000 0.00000 0.00000 -0.25823 D72 2.69314 -0.00000 -0.00000 0.00000 0.00000 2.69314 D73 2.76420 0.00000 -0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09338 0.00000 0.00002 -0.00002 0.00001 -0.09337 D76 3.02129 0.00000 0.00002 -0.00002 0.00001 3.02130 D77 1.24510 0.00000 0.00002 -0.00001 0.00001 1.24511 D78 -1.92341 0.00000 0.00002 -0.00001 0.00001 -1.92341 D79 -2.68970 0.00000 0.00002 -0.00001 0.00001 -2.68969 D80 0.42497 0.00000 0.00002 -0.00001 0.00001 0.42498 D81 0.00550 -0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 0.00000 0.00000 0.00001 3.14028 D84 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13936 0.00000 -0.00000 0.00005 0.00004 -3.13932 D86 0.00222 0.00000 -0.00000 0.00005 0.00005 0.00227 D87 0.00168 0.00000 0.00000 0.00005 0.00005 0.00173 D88 -3.13992 0.00000 0.00000 0.00005 0.00005 -3.13987 D89 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 0.00001 0.00001 0.00052 D91 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14108 0.00000 -0.00000 0.00001 0.00001 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D103 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D104 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000178 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.802078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728800 5.277948 7.316773 2 9 0 -1.125658 7.880279 3.771298 3 9 0 3.832357 9.717980 3.954490 4 8 0 3.138747 5.678181 4.877478 5 1 0 3.377174 5.429823 3.958319 6 7 0 5.322756 7.403096 0.970500 7 7 0 4.498339 5.999977 2.520872 8 7 0 4.998413 7.112436 3.111080 9 7 0 2.015975 7.547911 8.471433 10 7 0 -0.444490 9.372445 15.439538 11 6 0 4.713162 6.224593 1.238943 12 6 0 5.480134 7.934863 2.169678 13 6 0 4.933343 7.261407 4.555605 14 6 0 3.529270 6.988491 5.058579 15 6 0 2.380133 8.045000 4.919158 16 6 0 1.043543 7.521082 4.564327 17 6 0 0.089433 8.349141 4.105213 18 6 0 0.282125 9.779876 4.196119 19 6 0 1.557705 10.217341 4.183329 20 6 0 2.589024 9.396519 4.382460 21 6 0 3.037519 7.616472 6.290597 22 6 0 2.288266 6.928987 7.362201 23 6 0 1.086581 5.483363 8.893697 24 6 0 1.331589 6.744137 9.356561 25 6 0 0.942200 7.293468 10.668435 26 6 0 0.248421 6.521611 11.607193 27 6 0 -0.110366 7.050908 12.833841 28 6 0 0.222800 8.373309 13.143701 29 6 0 0.915673 9.154587 12.215066 30 6 0 1.269344 8.614582 10.990504 31 6 0 -0.146508 8.926219 14.413920 32 1 0 4.420092 5.514101 0.479357 33 1 0 5.925479 8.891646 2.398560 34 1 0 0.837037 6.467179 4.690600 35 1 0 -0.579618 10.399848 4.437203 36 1 0 3.644115 8.421716 6.691003 37 1 0 0.575943 4.668856 9.384830 38 1 0 -0.017429 5.494988 11.384252 39 1 0 -0.647613 6.444903 13.553962 40 1 0 1.173715 10.179446 12.455518 41 1 0 1.805963 9.213384 10.265708 42 1 0 5.276774 8.258780 4.810347 43 1 0 5.594741 6.525121 5.018751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243134 0.000000 3 F 5.953468 5.290805 0.000000 4 O 2.845751 4.925244 4.201545 0.000000 5 H 3.744251 5.129836 4.312250 0.981520 0.000000 6 N 7.596575 7.046575 4.060071 4.796843 4.075066 7 N 5.585010 6.060400 4.040091 2.739641 1.910063 8 N 5.634143 6.207231 2.976556 2.938640 2.485441 9 N 2.562897 5.663179 5.330217 4.203929 5.167916 10 N 9.352401 11.782970 12.260389 11.749225 12.726656 11 C 6.836854 6.576165 4.511515 4.002036 3.132337 12 C 6.901036 6.797401 3.013342 4.231653 3.727855 13 C 4.671965 6.140817 2.758307 2.414701 2.476512 14 C 3.356649 4.911286 2.959896 1.379209 1.913936 15 C 3.718786 3.692600 2.416278 2.485772 2.959131 16 C 3.616239 2.337382 3.602186 2.807887 3.191621 17 C 4.736440 1.344537 3.988222 4.126589 4.399232 18 C 5.665571 2.402248 3.558983 5.044645 5.344047 19 C 5.851953 3.582188 2.340037 4.856492 5.126542 20 C 5.129601 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873244 3.241218 2.400859 3.215015 22 C 1.743845 5.045238 4.666390 2.908897 3.875516 23 C 1.715031 6.072741 7.061659 4.514350 5.441290 24 C 2.543270 6.206774 6.654318 4.946137 5.920545 25 C 3.989323 7.224326 7.701190 6.400715 7.377529 26 C 4.705945 8.070646 9.034668 7.372545 8.335848 27 C 6.079799 9.156875 10.074780 8.703150 9.672938 28 C 6.767746 9.481738 9.963867 9.170436 10.148174 29 C 6.299427 8.779984 8.778472 8.418293 9.386518 30 C 4.984026 7.641477 7.569148 7.034643 8.002328 31 C 8.197326 10.738628 11.218642 10.596527 11.574140 32 H 7.351808 6.869573 5.485853 4.583911 3.632900 33 H 7.406737 7.254365 2.735855 4.923136 4.572846 34 H 3.017665 2.587303 4.481240 2.440351 2.839831 35 H 6.313048 2.662671 4.490376 6.026128 6.370768 36 H 3.734073 5.618591 3.033848 3.327349 4.060818 37 H 2.444776 6.687333 8.098548 5.282322 6.154103 38 H 4.431795 8.054493 9.373146 7.234163 8.165296 39 H 6.775813 9.898957 11.087516 9.497671 10.454935 40 H 7.123166 9.273023 8.919013 9.030472 9.980808 41 H 4.918315 7.249064 6.647733 6.580805 7.521116 42 H 5.268364 6.497232 2.224431 3.351889 3.512468 43 H 4.667103 6.968239 3.799078 2.601763 2.691058 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198767 6.630792 6.149631 0.000000 10 N 15.700081 14.237170 13.664688 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831661 15.432668 12 C 1.321201 2.197963 1.339657 7.201545 14.603322 13 C 3.608974 2.433222 1.453643 4.891507 12.322239 14 C 4.483400 2.890711 2.442641 3.774995 11.368303 15 C 4.966183 3.797458 3.315752 3.605325 10.973559 16 C 5.589380 4.292445 4.233192 4.026391 11.131577 17 C 6.173256 5.240912 5.159052 4.839154 11.392942 18 C 6.439073 5.905129 5.525931 5.125057 11.274237 19 C 5.693669 5.403449 4.756956 5.071854 11.464068 20 C 4.805049 4.318274 3.555080 4.523875 11.465678 21 C 5.794072 4.354064 3.769414 2.409211 9.945398 22 C 7.091315 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247060 7.169028 2.303136 7.766413 24 C 9.310728 7.570252 7.251708 1.377638 6.860398 25 C 10.641957 8.983431 8.579001 2.458567 5.385952 26 C 11.818001 10.044657 9.751689 3.743064 4.826412 27 C 13.053034 11.344687 10.983418 4.878415 3.505829 28 C 13.233960 11.694333 11.182565 5.072164 2.591219 29 C 12.203703 10.805760 10.184386 4.219818 3.506383 30 C 10.876503 9.433834 8.845773 2.835658 4.827576 31 C 14.593091 13.098934 12.550467 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197469 33 H 2.149049 3.226986 2.129020 7.346403 14.521528 34 H 5.902267 4.281487 4.497587 4.105190 11.208147 35 H 7.472387 6.986904 6.609093 5.580830 11.051027 36 H 6.048105 4.897398 4.045267 2.565991 9.703476 37 H 10.040381 8.016919 8.055387 3.346183 7.734632 38 H 11.857684 9.960255 9.809188 4.102894 5.626935 39 H 13.960908 12.182276 11.890205 5.843237 3.488146 40 H 12.523110 11.279107 10.552411 4.848433 3.489157 41 H 10.101775 8.806665 8.111375 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953958 12.122410 43 H 4.151283 2.777997 2.083207 5.076878 12.376283 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071211 3.612096 1.516208 0.000000 15 C 4.722382 4.145091 2.695379 1.567215 0.000000 16 C 5.119098 5.058547 3.898467 2.589744 1.478807 17 C 5.840213 5.742611 4.984925 3.820046 2.449962 18 C 6.404609 5.876209 5.301484 4.368022 2.816774 19 C 5.879487 4.964872 4.502340 3.883118 2.436576 20 C 4.945177 3.923182 3.175612 2.672040 1.469110 21 C 5.501302 4.801012 2.594305 1.467668 1.580075 22 C 6.623488 6.177549 3.870907 2.617309 2.687449 23 C 8.502751 8.397952 6.064492 4.789600 4.902267 24 C 8.809125 8.383290 6.024067 4.833442 4.741543 25 C 10.211659 9.655730 7.300476 6.185179 5.973830 26 C 11.292597 10.882775 8.498276 7.339366 7.182947 27 C 12.585344 12.073087 9.696005 8.585193 8.356614 28 C 12.903628 12.176247 9.858040 8.844188 8.509111 29 C 11.978359 11.100985 8.853991 7.920743 7.523703 30 C 10.614371 9.797945 7.527542 6.552798 6.198347 31 C 14.300182 13.511601 11.214405 10.236628 9.864632 32 H 1.080583 3.137030 4.464560 4.892511 5.502610 33 H 3.150809 1.079886 2.880079 4.054567 4.431670 34 H 5.195876 5.483383 4.174775 2.766820 2.218762 35 H 7.461578 6.923757 6.344806 5.376469 3.812836 36 H 5.974543 4.904118 2.751063 2.175346 2.208845 37 H 9.267814 9.315380 7.002119 5.728813 5.881809 38 H 11.217759 11.003843 8.617471 7.404307 7.351755 39 H 13.433024 13.014269 10.619990 9.482266 9.289101 40 H 12.408872 11.374617 9.222710 8.393184 7.925151 41 H 9.943197 8.982196 6.796763 5.918963 5.502761 42 H 4.148554 2.668222 1.085169 2.174632 2.906556 43 H 3.892871 3.180837 1.092735 2.117184 3.557197 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446511 0.000000 19 C 2.771162 2.377414 1.348571 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639138 3.742180 4.081586 3.659911 2.647773 22 C 3.118976 4.178478 4.709166 4.631654 3.880468 23 C 4.785143 5.668912 6.416728 6.694779 6.158034 24 C 4.863344 5.629888 6.078424 6.235110 5.775635 25 C 6.109191 6.702055 6.964826 7.140342 6.829959 26 C 7.157732 7.723007 8.095767 8.395618 8.120363 27 C 8.362860 8.826906 9.067058 9.361630 9.176843 28 C 8.660576 9.039504 9.057658 9.245036 9.132652 29 C 7.824225 8.191528 8.068202 8.127143 8.013012 30 C 6.522459 6.990699 6.963919 6.999258 6.783747 31 C 10.020235 10.327542 10.262354 10.451618 10.408387 32 H 5.667101 6.319723 7.009560 6.635748 5.801741 33 H 5.513827 6.104621 5.988957 4.901053 3.914420 34 H 1.081342 2.107930 3.395055 3.852325 3.427163 35 H 3.307281 2.182486 1.088617 2.160071 3.324148 36 H 3.478055 4.396286 4.401365 3.723681 2.718975 37 H 5.620595 6.454110 7.289140 7.668452 7.171262 38 H 7.193198 7.819336 8.373723 8.754139 8.428561 39 H 9.210413 9.666861 9.977759 10.339414 10.163873 40 H 8.327949 8.617033 8.316986 8.281183 8.233489 41 H 5.995908 6.453300 6.283542 6.169675 5.937957 42 H 4.304064 5.235826 5.257140 4.249775 2.949836 43 H 4.681008 5.871117 6.284428 5.534264 4.205250 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447179 6.306977 5.211567 4.269197 2.794733 29 C 6.478222 5.512495 4.953644 3.762221 2.420028 30 C 5.119744 4.128439 3.772868 2.484392 1.398604 31 C 8.822802 7.722940 6.621678 5.702906 4.228453 32 H 6.332613 7.343033 9.050656 9.479272 10.912342 33 H 5.011420 6.459031 8.787385 8.609843 9.786628 34 H 2.953471 3.075190 4.323910 4.700264 6.035589 35 H 4.926046 5.369102 6.841665 6.420048 7.126976 36 H 1.084759 2.125341 4.475127 3.907333 4.938953 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228562 6.869616 5.064588 4.650264 3.402033 40 H 6.931727 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760066 4.148673 6.475678 6.206987 7.351025 43 H 3.057454 4.072793 6.035228 6.085970 7.359038 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248400 13.644704 12.777362 11.402824 33 H 11.074519 12.194869 12.175684 11.024114 9.776392 34 H 6.941808 8.218923 8.687091 7.990366 6.669859 35 H 8.193603 9.052024 8.975180 8.017589 7.039289 36 H 6.269774 7.328690 7.303770 6.204577 4.915530 37 H 2.911850 4.247454 5.289309 5.314832 4.315988 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631293 9.739440 9.746823 8.640112 7.374308 43 H 8.484735 9.690218 9.914049 8.977457 7.663990 31 32 33 34 35 31 C 0.000000 32 H 15.055512 0.000000 33 H 13.462507 4.166214 0.000000 34 H 10.077559 5.610812 6.084713 0.000000 35 H 10.094259 8.033192 6.981906 4.187721 0.000000 36 H 8.617819 6.902239 4.883699 3.962514 5.180013 37 H 6.628637 9.736497 9.759993 5.033680 7.658891 38 H 4.579181 11.773219 11.295933 6.817642 8.522629 39 H 2.673493 14.053232 13.177066 8.986872 9.937883 40 H 2.673744 13.256426 11.197325 8.613259 8.210733 41 H 4.593721 10.783832 8.886278 6.289856 6.408601 42 H 11.049257 5.198523 2.576442 4.789096 6.246657 43 H 11.269269 4.796671 3.546157 4.769360 7.312620 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633192 2.243273 0.000000 39 H 8.332282 4.693942 2.450941 0.000000 40 H 6.513227 6.336644 4.950816 4.297746 0.000000 41 H 4.096835 4.789742 4.289799 4.949459 2.475537 42 H 2.495794 7.477383 8.881630 10.716311 8.886658 43 H 3.193500 6.906280 8.548522 10.574651 9.391755 41 42 43 41 H 0.000000 42 H 6.535959 0.000000 43 H 7.008006 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200899 0.0637569 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3187180006 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000023 0.000020 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2832 1702. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1162 218. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001022 0.000000006 -0.000000490 2 9 0.000000595 0.000001927 -0.000000433 3 9 0.000001380 -0.000000132 0.000000621 4 8 -0.000000442 -0.000000036 -0.000000288 5 1 -0.000000438 0.000000035 -0.000000164 6 7 0.000000869 -0.000000148 0.000000421 7 7 0.000000011 -0.000000161 0.000000046 8 7 0.000000395 -0.000000380 0.000000373 9 7 -0.000000353 -0.000000219 -0.000000053 10 7 -0.000000604 -0.000000525 -0.000000141 11 6 0.000000327 -0.000000069 0.000000204 12 6 0.000000906 -0.000000554 0.000000595 13 6 0.000000230 -0.000000692 0.000000413 14 6 -0.000000119 -0.000000266 0.000000086 15 6 0.000000609 0.000000331 0.000000131 16 6 0.000000288 0.000000968 -0.000000202 17 6 0.000000811 0.000001279 -0.000000239 18 6 0.000001396 0.000001368 0.000000145 19 6 0.000001538 0.000000701 0.000000379 20 6 0.000001007 0.000000293 0.000000377 21 6 0.000000189 -0.000000236 0.000000176 22 6 -0.000000328 -0.000000104 -0.000000046 23 6 -0.000001117 0.000000127 -0.000000605 24 6 -0.000000722 -0.000000097 -0.000000265 25 6 -0.000000721 -0.000000169 -0.000000243 26 6 -0.000001137 -0.000000072 -0.000000572 27 6 -0.000001183 -0.000000173 -0.000000427 28 6 -0.000000671 -0.000000405 -0.000000197 29 6 -0.000000154 -0.000000388 0.000000070 30 6 -0.000000239 -0.000000476 0.000000017 31 6 -0.000000670 -0.000000377 0.000000025 32 1 0.000000175 0.000000271 -0.000000028 33 1 0.000001236 -0.000000713 0.000000858 34 1 -0.000000099 0.000000938 -0.000000428 35 1 0.000001556 0.000001598 0.000000131 36 1 0.000000391 -0.000000576 0.000000403 37 1 -0.000001603 0.000000193 -0.000000799 38 1 -0.000001587 0.000000076 -0.000000730 39 1 -0.000001533 -0.000000068 -0.000000658 40 1 0.000000193 -0.000000626 0.000000330 41 1 0.000000150 -0.000000470 0.000000252 42 1 0.000000592 -0.000000900 0.000000619 43 1 -0.000000100 -0.000001077 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 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 0.000000108 RMS 0.000000027 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 27 112 DE= -2.23D-11 DEPred=-3.80D-11 R= 5.86D-01 Trust test= 5.86D-01 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00069 0.00205 0.00230 0.00335 0.00930 Eigenvalues --- 0.01283 0.01495 0.01542 0.01597 0.01824 Eigenvalues --- 0.01873 0.01962 0.01987 0.02040 0.02117 Eigenvalues --- 0.02140 0.02166 0.02175 0.02190 0.02217 Eigenvalues --- 0.02233 0.02240 0.02253 0.02311 0.02437 Eigenvalues --- 0.02450 0.02541 0.02589 0.02648 0.02862 Eigenvalues --- 0.03165 0.03828 0.04217 0.05273 0.05621 Eigenvalues --- 0.05812 0.05881 0.06625 0.06725 0.07473 Eigenvalues --- 0.07763 0.08459 0.09229 0.10195 0.12474 Eigenvalues --- 0.13123 0.14271 0.15764 0.15881 0.15940 Eigenvalues --- 0.15993 0.16006 0.16011 0.16024 0.16122 Eigenvalues --- 0.16527 0.17771 0.19421 0.20507 0.21277 Eigenvalues --- 0.22006 0.22352 0.22841 0.22916 0.24011 Eigenvalues --- 0.24277 0.24333 0.24393 0.24660 0.25003 Eigenvalues --- 0.25225 0.25877 0.26191 0.27163 0.28142 Eigenvalues --- 0.29280 0.29950 0.31001 0.31853 0.32469 Eigenvalues --- 0.33220 0.33887 0.34425 0.35038 0.35113 Eigenvalues --- 0.35295 0.35367 0.35432 0.35469 0.35477 Eigenvalues --- 0.35543 0.35631 0.35770 0.35850 0.35991 Eigenvalues --- 0.36032 0.36228 0.36914 0.40826 0.42404 Eigenvalues --- 0.42774 0.43457 0.44409 0.46060 0.46555 Eigenvalues --- 0.46988 0.48201 0.48426 0.49361 0.49754 Eigenvalues --- 0.51130 0.51628 0.52086 0.53126 0.53469 Eigenvalues --- 0.54689 0.56318 0.56810 0.59519 0.60716 Eigenvalues --- 0.65000 0.67785 1.31743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.60116888D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85948 0.14052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 -0.00000 2.18735 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 2.86522 -0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 -0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15127 A28 1.94635 -0.00000 -0.00000 -0.00000 -0.00000 1.94634 A29 2.08084 -0.00000 0.00000 -0.00001 -0.00001 2.08083 A30 2.10299 0.00000 -0.00000 0.00000 0.00000 2.10300 A31 2.10047 0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 -0.00000 0.00000 0.00000 2.13013 A41 2.05394 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 -0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 -0.00000 0.00000 -0.00001 -0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 -0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 -0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 -0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00001 0.00001 1.73458 D7 2.95563 0.00000 0.00000 0.00001 0.00001 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 -0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12967 -0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00001 -0.00001 0.00972 D20 -0.87137 -0.00000 -0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 -0.00000 -0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 -0.00000 0.00001 0.00000 1.18530 D23 2.25164 -0.00000 -0.00000 0.00001 0.00001 2.25165 D24 0.09529 0.00000 -0.00000 0.00001 0.00001 0.09530 D25 -1.97488 0.00000 -0.00000 0.00001 0.00001 -1.97487 D26 -0.00793 -0.00000 -0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 -0.00000 -0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14052 0.00000 -0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 -0.00001 -0.00001 -1.35165 D32 -2.66013 0.00000 -0.00000 -0.00001 -0.00001 -2.66014 D33 -3.01953 -0.00000 -0.00000 -0.00001 -0.00001 -3.01954 D34 0.76272 -0.00000 -0.00000 -0.00001 -0.00001 0.76271 D35 -0.54577 0.00000 -0.00000 -0.00001 -0.00001 -0.54578 D36 -0.92430 0.00000 -0.00000 -0.00001 -0.00001 -0.92431 D37 2.85795 -0.00000 -0.00000 -0.00001 -0.00001 2.85794 D38 1.54946 0.00000 -0.00000 -0.00001 -0.00001 1.54945 D39 -0.03863 0.00000 0.00000 0.00001 0.00001 -0.03862 D40 -2.56382 0.00000 -0.00000 0.00001 0.00001 -2.56382 D41 2.45076 0.00000 0.00000 0.00001 0.00001 2.45078 D42 -0.07443 0.00000 -0.00000 0.00001 0.00001 -0.07442 D43 0.10019 -0.00000 0.00000 -0.00001 -0.00001 0.10018 D44 2.67303 0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36107 -0.00000 0.00000 -0.00001 -0.00001 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85491 -0.00000 -0.00000 -0.00001 -0.00001 -2.85492 D48 0.30109 -0.00000 -0.00000 -0.00001 -0.00001 0.30108 D49 -0.25973 -0.00000 -0.00000 -0.00001 -0.00001 -0.25974 D50 2.89627 -0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31864 -0.00000 -0.00000 -0.00001 -0.00001 2.31863 D52 -0.80854 -0.00000 -0.00000 -0.00001 -0.00001 -0.80855 D53 0.03501 0.00000 0.00000 0.00001 0.00001 0.03502 D54 3.04465 0.00000 0.00000 0.00001 0.00001 3.04466 D55 -2.51651 0.00000 0.00000 0.00001 0.00001 -2.51650 D56 0.49313 0.00000 0.00000 0.00001 0.00001 0.49314 D57 1.19640 0.00000 0.00000 0.00002 0.00002 1.19642 D58 -2.07714 0.00000 0.00000 0.00001 0.00002 -2.07712 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31373 0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25823 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 -0.00001 -0.00001 2.76419 D74 -0.24084 0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09337 0.00000 -0.00000 0.00005 0.00005 -0.09332 D76 3.02130 0.00000 -0.00000 0.00005 0.00005 3.02135 D77 1.24511 0.00000 -0.00000 0.00004 0.00004 1.24515 D78 -1.92341 0.00000 -0.00000 0.00004 0.00004 -1.92337 D79 -2.68969 0.00000 -0.00000 0.00004 0.00004 -2.68965 D80 0.42498 0.00000 -0.00000 0.00004 0.00004 0.42502 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13932 -0.00000 -0.00001 -0.00003 -0.00003 -3.13935 D86 0.00227 -0.00000 -0.00001 -0.00003 -0.00003 0.00223 D87 0.00173 -0.00000 -0.00001 -0.00003 -0.00003 0.00169 D88 -3.13987 -0.00000 -0.00001 -0.00003 -0.00003 -3.13991 D89 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00051 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000220 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.115719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728882 5.277920 7.316797 2 9 0 -1.125675 7.880305 3.771403 3 9 0 3.832354 9.717973 3.954465 4 8 0 3.138752 5.678176 4.877466 5 1 0 3.377171 5.429821 3.958305 6 7 0 5.322735 7.403092 0.970473 7 7 0 4.498321 5.999976 2.520850 8 7 0 4.998404 7.112432 3.111055 9 7 0 2.015990 7.547906 8.471429 10 7 0 -0.444575 9.372471 15.439490 11 6 0 4.713137 6.224592 1.238919 12 6 0 5.480123 7.934856 2.169650 13 6 0 4.933348 7.261401 4.555580 14 6 0 3.529280 6.988484 5.058570 15 6 0 2.380149 8.044999 4.919173 16 6 0 1.043547 7.521090 4.564370 17 6 0 0.089429 8.349157 4.105289 18 6 0 0.282131 9.779891 4.196203 19 6 0 1.557712 10.217347 4.183379 20 6 0 2.589034 9.396519 4.382474 21 6 0 3.037552 7.616461 6.290600 22 6 0 2.288306 6.928974 7.362208 23 6 0 1.086648 5.483340 8.893714 24 6 0 1.331618 6.744127 9.356562 25 6 0 0.942204 7.293466 10.668426 26 6 0 0.248403 6.521616 11.607173 27 6 0 -0.110406 7.050920 12.833811 28 6 0 0.222758 8.373322 13.143671 29 6 0 0.915651 9.154593 12.215046 30 6 0 1.269346 8.614581 10.990493 31 6 0 -0.146573 8.926240 14.413881 32 1 0 4.420059 5.514102 0.479334 33 1 0 5.925474 8.891638 2.398531 34 1 0 0.837039 6.467186 4.690639 35 1 0 -0.579601 10.399866 4.437319 36 1 0 3.644159 8.421699 6.691002 37 1 0 0.576029 4.668825 9.384855 38 1 0 -0.017448 5.494994 11.384230 39 1 0 -0.647670 6.444921 13.553924 40 1 0 1.173692 10.179452 12.455497 41 1 0 1.805980 9.213378 10.265705 42 1 0 5.276781 8.258774 4.810320 43 1 0 5.594752 6.525114 5.018718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243159 0.000000 3 F 5.953482 5.290802 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129856 4.312245 0.981520 0.000000 6 N 7.596576 7.046626 4.060064 4.796844 4.075065 7 N 5.585004 6.060433 4.040082 2.739640 1.910061 8 N 5.634135 6.207256 2.976551 2.938640 2.485439 9 N 2.562897 5.663108 5.330228 4.203932 5.167919 10 N 9.352401 11.782814 12.260396 11.749229 12.726659 11 C 6.836854 6.576214 4.511505 4.002035 3.132336 12 C 6.901032 6.797438 3.013339 4.231654 3.727855 13 C 4.671951 6.140825 2.758310 2.414702 2.476512 14 C 3.356644 4.911288 2.959901 1.379209 1.913936 15 C 3.718801 3.692601 2.416279 2.485773 2.959135 16 C 3.616262 2.337382 3.602184 2.807889 3.191633 17 C 4.736464 1.344537 3.988220 4.126593 4.399248 18 C 5.665593 2.402249 3.558982 5.044647 5.344060 19 C 5.851970 3.582187 2.340037 4.856492 5.126549 20 C 5.129618 4.058494 1.353651 3.791211 4.066421 21 C 2.869577 4.873236 3.241233 2.400861 3.215017 22 C 1.743846 5.045213 4.666403 2.908899 3.875518 23 C 1.715031 6.072716 7.061672 4.514348 5.441289 24 C 2.543270 6.206705 6.654329 4.946138 5.920547 25 C 3.989324 7.224224 7.701199 6.400718 7.377531 26 C 4.705945 8.070527 9.034675 7.372548 8.335850 27 C 6.079799 9.156740 10.074786 8.703153 9.672940 28 C 6.767746 9.481600 9.963875 9.170440 10.148176 29 C 6.299427 8.779859 8.778483 8.418297 9.386522 30 C 4.984027 7.641370 7.569160 7.034646 8.002331 31 C 8.197327 10.738479 11.218649 10.596531 11.574143 32 H 7.351811 6.869629 5.485842 4.583911 3.632899 33 H 7.406733 7.254397 2.735857 4.923137 4.572846 34 H 3.017689 2.587305 4.481236 2.440353 2.839843 35 H 6.313068 2.662674 4.490376 6.026129 6.370781 36 H 3.734067 5.618583 3.033872 3.327351 4.060819 37 H 2.444776 6.687319 8.098561 5.282319 6.154101 38 H 4.431795 8.054378 9.373151 7.234164 8.165296 39 H 6.775813 9.898815 11.087521 9.497674 10.454936 40 H 7.123166 9.272899 8.919025 9.030476 9.980812 41 H 4.918316 7.248975 6.647748 6.580809 7.521119 42 H 5.268350 6.497233 2.224437 3.351889 3.512467 43 H 4.667078 6.968248 3.799083 2.601768 2.691062 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198772 6.630795 6.149637 0.000000 10 N 15.700089 14.237177 13.664703 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831664 15.432672 12 C 1.321201 2.197962 1.339656 7.201553 14.603337 13 C 3.608974 2.433222 1.453643 4.891516 12.322263 14 C 4.483404 2.890711 2.442642 3.774998 11.368308 15 C 4.966195 3.797464 3.315755 3.605306 10.973528 16 C 5.589407 4.292462 4.233204 4.026348 11.131503 17 C 6.173298 5.240938 5.159073 4.839093 11.392824 18 C 6.439114 5.905152 5.525949 5.124996 11.274112 19 C 5.693698 5.403462 4.756967 5.071815 11.463987 20 C 4.805063 4.318279 3.555085 4.523859 11.465643 21 C 5.794078 4.354065 3.769415 2.409212 9.945400 22 C 7.091320 5.402402 5.044857 1.299078 8.870277 23 C 9.187363 7.247057 7.169025 2.303136 7.766413 24 C 9.310733 7.570253 7.251712 1.377638 6.860398 25 C 10.641962 8.983434 8.579008 2.458567 5.385952 26 C 11.818005 10.044660 9.751697 3.743064 4.826412 27 C 13.053039 11.344692 10.983429 4.878415 3.505828 28 C 13.233967 11.694339 11.182577 5.072164 2.591219 29 C 12.203711 10.805766 10.184397 4.219818 3.506384 30 C 10.876510 9.433838 8.845782 2.835658 4.827577 31 C 14.593099 13.098941 12.550480 6.472188 1.157498 32 H 2.150424 2.099996 3.132906 8.590081 16.197467 33 H 2.149049 3.226985 2.129020 7.346412 14.521548 34 H 5.902289 4.281501 4.497597 4.105149 11.208078 35 H 7.472432 6.986929 6.609110 5.580754 11.050862 36 H 6.048110 4.897398 4.045266 2.566002 9.703492 37 H 10.040381 8.016914 8.055382 3.346183 7.734631 38 H 11.857687 9.960256 9.809195 4.102893 5.626935 39 H 13.960912 12.182280 11.890216 5.843237 3.488145 40 H 12.523120 11.279114 10.552423 4.848434 3.489157 41 H 10.101784 8.806670 8.111384 2.457097 5.644322 42 H 3.934302 3.309055 2.068597 4.953969 12.122438 43 H 4.151280 2.777999 2.083207 5.076894 12.376325 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071214 3.612100 1.516208 0.000000 15 C 4.722392 4.145100 2.695376 1.567214 0.000000 16 C 5.119123 5.058567 3.898470 2.589744 1.478807 17 C 5.840252 5.742642 4.984931 3.820047 2.449963 18 C 6.404646 5.876240 5.301487 4.368021 2.816774 19 C 5.879511 4.964895 4.502340 3.883117 2.436574 20 C 4.945188 3.923194 3.175611 2.672041 1.469110 21 C 5.501306 4.801016 2.594302 1.467668 1.580075 22 C 6.623490 6.177552 3.870906 2.617309 2.687446 23 C 8.502751 8.397952 6.064488 4.789598 4.902267 24 C 8.809127 8.383295 6.024073 4.833443 4.741530 25 C 10.211661 9.655738 7.300489 6.185181 5.973809 26 C 11.292598 10.882784 8.498291 7.339368 7.182923 27 C 12.585345 12.073098 9.696023 8.585196 8.356587 28 C 12.903631 12.176259 9.858060 8.844192 8.509084 29 C 11.978363 11.100997 8.854009 7.920748 7.523677 30 C 10.614375 9.797956 7.527557 6.552802 6.198325 31 C 14.300186 13.511615 11.214427 10.236632 9.864602 32 H 1.080583 3.137030 4.464561 4.892514 5.502622 33 H 3.150809 1.079886 2.880078 4.054571 4.431678 34 H 5.195898 5.483399 4.174777 2.766819 2.218763 35 H 7.461619 6.923789 6.344805 5.376466 3.812834 36 H 5.974546 4.904121 2.751059 2.175347 2.208846 37 H 9.267813 9.315379 7.002112 5.728809 5.881812 38 H 11.217758 11.003850 8.617485 7.404308 7.351732 39 H 13.433025 13.014279 10.620009 9.482269 9.289072 40 H 12.408877 11.374630 9.222729 8.393189 7.925125 41 H 9.943202 8.982207 6.796776 5.918967 5.502743 42 H 4.148554 2.668222 1.085169 2.174631 2.906549 43 H 3.892871 3.180833 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639133 3.742173 4.081578 3.659907 2.647777 22 C 3.118962 4.178457 4.709146 4.631643 3.880468 23 C 4.785134 5.668895 6.416714 6.694773 6.158037 24 C 4.863308 5.629834 6.078371 6.235078 5.775624 25 C 6.109139 6.701975 6.964745 7.140291 6.829939 26 C 7.157673 7.722917 8.095676 8.395560 8.120338 27 C 8.362794 8.826803 9.066953 9.361562 9.176813 28 C 8.660509 9.039398 9.057547 9.244964 9.132621 29 C 7.824164 8.191430 8.068098 8.127076 8.012984 30 C 6.522405 6.990614 6.963830 6.999201 6.783724 31 C 10.020165 10.327429 10.262234 10.451541 10.408353 32 H 5.667129 6.319766 7.009602 6.635774 5.801752 33 H 5.513844 6.104649 5.988985 4.901075 3.914432 34 H 1.081342 2.107931 3.395056 3.852323 3.427162 35 H 3.307281 2.182487 1.088618 2.160071 3.324147 36 H 3.478052 4.396280 4.401357 3.723679 2.718982 37 H 5.620593 6.454103 7.289135 7.668452 7.171269 38 H 7.193141 7.819249 8.373639 8.754085 8.428537 39 H 9.210345 9.666754 9.977650 10.339343 10.163842 40 H 8.327889 8.616936 8.316879 8.281114 8.233461 41 H 5.995862 6.453228 6.283463 6.169625 5.937938 42 H 4.304061 5.235825 5.257135 4.249769 2.949831 43 H 4.681012 5.871122 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228454 32 H 6.332618 7.343036 9.050656 9.479273 10.912342 33 H 5.011424 6.459035 8.787386 8.609850 9.786639 34 H 2.953467 3.075175 4.323899 4.700228 6.035539 35 H 4.926032 5.369074 6.841643 6.419980 7.126872 36 H 1.084759 2.125343 4.475127 3.907340 4.938964 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760061 4.148672 6.475674 6.206995 7.351039 43 H 3.057449 4.072792 6.035221 6.085982 7.359060 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248397 13.644703 12.777362 11.402826 33 H 11.074531 12.194883 12.175700 11.024130 9.776406 34 H 6.941751 8.218859 8.687028 7.990309 6.669809 35 H 8.193487 9.051887 8.975034 8.017451 7.039172 36 H 6.269785 7.328704 7.303785 6.204591 4.915543 37 H 2.911850 4.247454 5.289310 5.314832 4.315987 38 H 1.083667 2.128575 3.382027 3.866988 3.397453 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082522 42 H 8.631310 9.739461 9.746846 8.640134 7.374325 43 H 8.484763 9.690252 9.914084 8.977488 7.664014 31 32 33 34 35 31 C 0.000000 32 H 15.055511 0.000000 33 H 13.462526 4.166214 0.000000 34 H 10.077493 5.610837 6.084726 0.000000 35 H 10.094101 8.033239 6.981935 4.187722 0.000000 36 H 8.617834 6.902243 4.883703 3.962511 5.179998 37 H 6.628637 9.736497 9.759992 5.033676 7.658879 38 H 4.579182 11.773216 11.295943 6.817586 8.522521 39 H 2.673493 14.053228 13.177081 8.986806 9.937742 40 H 2.673744 13.256428 11.197343 8.613204 8.210591 41 H 4.593722 10.783835 8.886291 6.289815 6.408497 42 H 11.049283 5.198523 2.576441 4.789093 6.246648 43 H 11.269308 4.796672 3.546152 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545658 0.000000 38 H 6.633202 2.243272 0.000000 39 H 8.332296 4.693942 2.450941 0.000000 40 H 6.513242 6.336644 4.950816 4.297746 0.000000 41 H 4.096847 4.789742 4.289798 4.949459 2.475537 42 H 2.495789 7.477377 8.881646 10.716333 8.886680 43 H 3.193490 6.906268 8.548549 10.574687 9.391786 41 42 43 41 H 0.000000 42 H 6.535973 0.000000 43 H 7.008025 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200913 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3196009590 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000051 -0.000031 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1149 254. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001025 0.000000204 -0.000000448 2 9 0.000000682 0.000001983 -0.000000500 3 9 0.000001428 -0.000000178 0.000000668 4 8 -0.000000484 -0.000000190 -0.000000245 5 1 -0.000000466 0.000000171 -0.000000142 6 7 0.000000906 -0.000000226 0.000000564 7 7 0.000000026 -0.000000209 0.000000088 8 7 0.000000401 -0.000000543 0.000000318 9 7 -0.000000112 -0.000000206 0.000000013 10 7 -0.000000815 -0.000000117 0.000000723 11 6 0.000000329 0.000000032 0.000000138 12 6 0.000000828 -0.000000317 0.000000470 13 6 0.000000351 -0.000000772 0.000000281 14 6 0.000000333 0.000000100 0.000000154 15 6 0.000000289 -0.000000068 0.000000143 16 6 0.000000500 0.000000919 -0.000000182 17 6 0.000000590 0.000001340 -0.000000172 18 6 0.000001220 0.000001326 0.000000170 19 6 0.000001578 0.000000787 0.000000348 20 6 0.000001230 0.000000294 0.000000464 21 6 -0.000000043 -0.000000215 0.000000035 22 6 -0.000000348 -0.000000139 -0.000000219 23 6 -0.000001341 0.000000005 -0.000000532 24 6 -0.000000731 -0.000000178 -0.000000291 25 6 -0.000000721 -0.000000243 -0.000000243 26 6 -0.000001244 -0.000000130 -0.000000439 27 6 -0.000001206 -0.000000259 -0.000000447 28 6 -0.000000599 -0.000000257 -0.000000191 29 6 -0.000000174 -0.000000446 0.000000068 30 6 -0.000000205 -0.000000253 0.000000102 31 6 -0.000000444 -0.000000900 -0.000000976 32 1 0.000000143 0.000000223 0.000000014 33 1 0.000001273 -0.000000732 0.000000868 34 1 -0.000000121 0.000001009 -0.000000401 35 1 0.000001547 0.000001541 0.000000040 36 1 0.000000369 -0.000000584 0.000000365 37 1 -0.000001588 0.000000222 -0.000000787 38 1 -0.000001540 0.000000103 -0.000000706 39 1 -0.000001494 -0.000000070 -0.000000665 40 1 0.000000185 -0.000000622 0.000000310 41 1 0.000000112 -0.000000482 0.000000259 42 1 0.000000616 -0.000000890 0.000000622 43 1 -0.000000234 -0.000001033 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001983 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 0.000000914 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 27 113 DE= 2.14D-11 DEPred=-1.12D-11 R=-1.92D+00 Trust test=-1.92D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00059 0.00216 0.00287 0.00331 0.00944 Eigenvalues --- 0.01246 0.01497 0.01550 0.01591 0.01824 Eigenvalues --- 0.01874 0.01959 0.01989 0.02049 0.02117 Eigenvalues --- 0.02137 0.02155 0.02172 0.02189 0.02217 Eigenvalues --- 0.02233 0.02240 0.02254 0.02310 0.02428 Eigenvalues --- 0.02453 0.02540 0.02592 0.02649 0.02852 Eigenvalues --- 0.03203 0.03850 0.04277 0.05294 0.05620 Eigenvalues --- 0.05815 0.05858 0.06634 0.06729 0.07514 Eigenvalues --- 0.07794 0.08516 0.09197 0.10196 0.12546 Eigenvalues --- 0.13005 0.14303 0.15728 0.15880 0.15946 Eigenvalues --- 0.15997 0.16007 0.16018 0.16024 0.16129 Eigenvalues --- 0.16675 0.17798 0.19635 0.20541 0.21287 Eigenvalues --- 0.21987 0.22372 0.22839 0.22898 0.23994 Eigenvalues --- 0.24276 0.24339 0.24388 0.24667 0.25003 Eigenvalues --- 0.25232 0.25880 0.26169 0.27122 0.28231 Eigenvalues --- 0.29304 0.29956 0.30849 0.31907 0.32402 Eigenvalues --- 0.33221 0.33885 0.34429 0.35024 0.35110 Eigenvalues --- 0.35300 0.35366 0.35424 0.35464 0.35477 Eigenvalues --- 0.35540 0.35631 0.35771 0.35853 0.35990 Eigenvalues --- 0.36014 0.36230 0.36918 0.40840 0.42396 Eigenvalues --- 0.42774 0.43593 0.44183 0.46060 0.46570 Eigenvalues --- 0.46989 0.48225 0.48422 0.49342 0.49837 Eigenvalues --- 0.51158 0.51625 0.52024 0.52934 0.53282 Eigenvalues --- 0.54740 0.56303 0.56670 0.59447 0.60605 Eigenvalues --- 0.65020 0.67848 1.34826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.44245248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32566 0.67434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 -0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18735 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 -0.00000 0.00000 2.96161 R22 2.77349 0.00000 -0.00000 0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73351 0.00000 -0.00000 0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 0.00000 2.51910 R32 2.79165 0.00000 -0.00000 0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 -0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 0.00000 -0.00000 0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 -0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 -0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15127 -0.00000 -0.00000 0.00000 -0.00000 2.15126 A28 1.94634 0.00000 0.00000 -0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 -0.00000 0.00000 2.08083 A30 2.10300 -0.00000 -0.00000 0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10770 0.00000 -0.00000 0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 0.00000 -0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 -0.00000 2.05395 A42 2.11432 0.00000 -0.00000 0.00000 -0.00000 2.11431 A43 2.10717 0.00000 0.00000 -0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 -0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 -0.00000 0.00000 2.14696 A47 1.93019 0.00000 -0.00000 0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 0.00000 2.19497 A51 2.09899 0.00000 -0.00000 0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 0.00000 1.99339 A56 2.07766 0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 -0.00000 0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 -0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00001 0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 -0.00000 0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 -0.00000 3.12661 D14 0.00524 0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 0.00000 -3.12968 D19 0.00972 0.00000 0.00000 -0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00000 -3.02772 D22 1.18530 -0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00001 0.00000 -0.00001 2.25165 D24 0.09530 -0.00000 -0.00001 0.00000 -0.00001 0.09529 D25 -1.97487 -0.00000 -0.00001 0.00000 -0.00001 -1.97488 D26 -0.00793 0.00000 -0.00000 0.00000 -0.00000 -0.00793 D27 -3.12561 0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 0.00000 1.14929 D31 -1.35165 0.00000 0.00001 -0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 0.00000 -2.66014 D33 -3.01954 -0.00000 0.00000 -0.00000 0.00000 -3.01953 D34 0.76271 0.00000 0.00001 -0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 0.00000 -0.92431 D37 2.85794 0.00000 0.00001 -0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00001 -0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00001 0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 0.00000 -0.00000 -2.56382 D41 2.45078 -0.00000 -0.00001 0.00000 -0.00001 2.45077 D42 -0.07442 -0.00000 -0.00001 0.00000 -0.00001 -0.07442 D43 0.10018 0.00000 0.00001 -0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 -0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 -0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00001 -0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00001 -0.00000 0.00000 0.30109 D49 -0.25974 0.00000 0.00001 -0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 0.00000 2.89626 D51 2.31863 -0.00000 0.00001 -0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 0.00001 -0.00000 0.00000 -0.80855 D53 0.03502 0.00000 -0.00001 0.00001 -0.00000 0.03502 D54 3.04466 0.00000 -0.00001 0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00001 0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00001 0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00001 0.00001 -0.00001 1.19642 D58 -2.07712 -0.00000 -0.00001 0.00000 -0.00001 -2.07713 D59 -0.21352 -0.00000 -0.00000 0.00000 -0.00000 -0.21352 D60 -2.56588 0.00000 -0.00000 0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 0.00000 -0.00000 0.00000 2.31372 D62 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 0.00000 -0.00000 0.00000 0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 0.00000 -0.00000 -2.47831 D71 -0.25824 -0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 0.00000 2.69313 D73 2.76419 0.00000 0.00000 -0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 0.00000 -0.24084 D75 -0.09332 -0.00000 -0.00003 0.00001 -0.00003 -0.09335 D76 3.02135 -0.00000 -0.00003 0.00001 -0.00003 3.02132 D77 1.24515 -0.00000 -0.00003 0.00000 -0.00003 1.24513 D78 -1.92337 -0.00000 -0.00003 0.00000 -0.00002 -1.92339 D79 -2.68965 -0.00000 -0.00003 0.00000 -0.00002 -2.68967 D80 0.42502 -0.00000 -0.00003 0.00000 -0.00002 0.42500 D81 0.00549 0.00000 0.00000 -0.00000 0.00000 0.00550 D82 -3.13557 0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13935 0.00000 0.00002 0.00000 0.00003 -3.13933 D86 0.00223 0.00000 0.00002 0.00000 0.00003 0.00226 D87 0.00169 0.00000 0.00002 0.00000 0.00003 0.00172 D88 -3.13991 0.00000 0.00002 0.00000 0.00003 -3.13988 D89 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000099 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.465789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728834 5.277936 7.316782 2 9 0 -1.125667 7.880296 3.771352 3 9 0 3.832356 9.717975 3.954475 4 8 0 3.138749 5.678179 4.877472 5 1 0 3.377172 5.429822 3.958312 6 7 0 5.322747 7.403091 0.970487 7 7 0 4.498332 5.999974 2.520862 8 7 0 4.998409 7.112433 3.111068 9 7 0 2.015983 7.547908 8.471431 10 7 0 -0.444531 9.372458 15.439515 11 6 0 4.713153 6.224589 1.238932 12 6 0 5.480129 7.934858 2.169664 13 6 0 4.933345 7.261404 4.555593 14 6 0 3.529275 6.988488 5.058574 15 6 0 2.380141 8.045000 4.919165 16 6 0 1.043545 7.521087 4.564347 17 6 0 0.089431 8.349152 4.105252 18 6 0 0.282129 9.779886 4.196164 19 6 0 1.557710 10.217345 4.183356 20 6 0 2.589030 9.396520 4.382467 21 6 0 3.037535 7.616467 6.290598 22 6 0 2.288285 6.928981 7.362204 23 6 0 1.086608 5.483353 8.893703 24 6 0 1.331601 6.744133 9.356561 25 6 0 0.942202 7.293467 10.668430 26 6 0 0.248419 6.521610 11.607186 27 6 0 -0.110379 7.050911 12.833829 28 6 0 0.222779 8.373315 13.143687 29 6 0 0.915656 9.154592 12.215054 30 6 0 1.269338 8.614583 10.990495 31 6 0 -0.146539 8.926228 14.413901 32 1 0 4.420080 5.514098 0.479347 33 1 0 5.925476 8.891641 2.398545 34 1 0 0.837037 6.467184 4.690617 35 1 0 -0.579607 10.399860 4.437266 36 1 0 3.644136 8.421707 6.691002 37 1 0 0.575977 4.668843 9.384839 38 1 0 -0.017426 5.494986 11.384247 39 1 0 -0.647628 6.444907 13.553949 40 1 0 1.173692 10.179453 12.455503 41 1 0 1.805960 9.213385 10.265701 42 1 0 5.276777 8.258777 4.810334 43 1 0 5.594746 6.525117 5.018735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243142 0.000000 3 F 5.953475 5.290803 0.000000 4 O 2.845749 4.925248 4.201544 0.000000 5 H 3.744250 5.129848 4.312246 0.981520 0.000000 6 N 7.596576 7.046603 4.060066 4.796843 4.075065 7 N 5.585008 6.060421 4.040087 2.739641 1.910062 8 N 5.634139 6.207246 2.976553 2.938640 2.485440 9 N 2.562897 5.663143 5.330225 4.203931 5.167918 10 N 9.352401 11.782891 12.260395 11.749227 12.726658 11 C 6.836854 6.576194 4.511510 4.002035 3.132336 12 C 6.901034 6.797420 3.013339 4.231653 3.727854 13 C 4.671959 6.140822 2.758308 2.414702 2.476512 14 C 3.356647 4.911288 2.959898 1.379209 1.913936 15 C 3.718792 3.692600 2.416279 2.485773 2.959132 16 C 3.616248 2.337382 3.602184 2.807889 3.191627 17 C 4.736448 1.344537 3.988221 4.126592 4.399241 18 C 5.665578 2.402249 3.558983 5.044646 5.344055 19 C 5.851958 3.582187 2.340037 4.856492 5.126545 20 C 5.129608 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873239 3.241227 2.400860 3.215016 22 C 1.743846 5.045224 4.666397 2.908898 3.875517 23 C 1.715031 6.072725 7.061666 4.514349 5.441290 24 C 2.543270 6.206738 6.654326 4.946138 5.920546 25 C 3.989323 7.224275 7.701197 6.400717 7.377530 26 C 4.705945 8.070591 9.034675 7.372546 8.335849 27 C 6.079799 9.156811 10.074787 8.703151 9.672939 28 C 6.767746 9.481669 9.963873 9.170438 10.148175 29 C 6.299427 8.779917 8.778480 8.418295 9.386520 30 C 4.984027 7.641418 7.569156 7.034645 8.002329 31 C 8.197326 10.738553 11.218648 10.596529 11.574141 32 H 7.351809 6.869607 5.485847 4.583911 3.632899 33 H 7.406735 7.254380 2.735853 4.923136 4.572846 34 H 3.017675 2.587304 4.481237 2.440352 2.839837 35 H 6.313052 2.662673 4.490376 6.026129 6.370775 36 H 3.734070 5.618586 3.033862 3.327350 4.060818 37 H 2.444776 6.687321 8.098555 5.282321 6.154102 38 H 4.431794 8.054444 9.373152 7.234163 8.165296 39 H 6.775813 9.898893 11.087522 9.497672 10.454935 40 H 7.123166 9.272953 8.919021 9.030474 9.980810 41 H 4.918316 7.249010 6.647742 6.580807 7.521118 42 H 5.268358 6.497232 2.224434 3.351889 3.512467 43 H 4.667093 6.968245 3.799080 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198770 6.630794 6.149634 0.000000 10 N 15.700085 14.237174 13.664695 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201549 14.603329 13 C 3.608974 2.433222 1.453643 4.891511 12.322251 14 C 4.483402 2.890711 2.442641 3.774996 11.368306 15 C 4.966189 3.797462 3.315753 3.605316 10.973545 16 C 5.589394 4.292455 4.233198 4.026371 11.131541 17 C 6.173280 5.240929 5.159064 4.839123 11.392883 18 C 6.439097 5.905145 5.525942 5.125025 11.274173 19 C 5.693686 5.403458 4.756963 5.071834 11.464027 20 C 4.805057 4.318278 3.555083 4.523868 11.465661 21 C 5.794075 4.354066 3.769415 2.409212 9.945399 22 C 7.091318 5.402403 5.044857 1.299078 8.870277 23 C 9.187362 7.247059 7.169027 2.303136 7.766413 24 C 9.310731 7.570253 7.251710 1.377638 6.860399 25 C 10.641960 8.983432 8.579004 2.458567 5.385952 26 C 11.818003 10.044658 9.751692 3.743064 4.826412 27 C 13.053037 11.344689 10.983423 4.878415 3.505829 28 C 13.233964 11.694336 11.182571 5.072164 2.591219 29 C 12.203708 10.805764 10.184392 4.219818 3.506383 30 C 10.876507 9.433837 8.845778 2.835659 4.827577 31 C 14.593095 13.098938 12.550473 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197469 33 H 2.149049 3.226985 2.129020 7.346407 14.521538 34 H 5.902278 4.281495 4.497592 4.105172 11.208115 35 H 7.472414 6.986921 6.609103 5.580789 11.050940 36 H 6.048108 4.897398 4.045267 2.565996 9.703484 37 H 10.040381 8.016917 8.055385 3.346183 7.734632 38 H 11.857686 9.960255 9.809190 4.102894 5.626936 39 H 13.960910 12.182277 11.890210 5.843237 3.488146 40 H 12.523116 11.279112 10.552418 4.848434 3.489157 41 H 10.101780 8.806668 8.111381 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953963 12.122423 43 H 4.151281 2.777997 2.083207 5.076885 12.376302 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722388 4.145095 2.695377 1.567214 0.000000 16 C 5.119113 5.058556 3.898469 2.589744 1.478807 17 C 5.840236 5.742627 4.984928 3.820047 2.449963 18 C 6.404633 5.876226 5.301486 4.368021 2.816774 19 C 5.879503 4.964884 4.502340 3.883117 2.436574 20 C 4.945184 3.923188 3.175611 2.672040 1.469111 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870906 2.617309 2.687447 23 C 8.502751 8.397952 6.064491 4.789600 4.902266 24 C 8.809127 8.383292 6.024070 4.833443 4.741537 25 C 10.211661 9.655734 7.300482 6.185180 5.973820 26 C 11.292598 10.882779 8.498282 7.339367 7.182937 27 C 12.585345 12.073092 9.696012 8.585195 8.356603 28 C 12.903630 12.176253 9.858049 8.844190 8.509098 29 C 11.978362 11.100992 8.854001 7.920746 7.523690 30 C 10.614373 9.797951 7.527550 6.552800 6.198335 31 C 14.300185 13.511608 11.214415 10.236630 9.864618 32 H 1.080583 3.137030 4.464561 4.892513 5.502618 33 H 3.150809 1.079886 2.880078 4.054568 4.431673 34 H 5.195888 5.483390 4.174776 2.766820 2.218762 35 H 7.461604 6.923775 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267813 9.315380 7.002117 5.728811 5.881809 38 H 11.217759 11.003846 8.617475 7.404307 7.351747 39 H 13.433025 13.014273 10.619998 9.482267 9.289089 40 H 12.408875 11.374624 9.222721 8.393187 7.925137 41 H 9.943200 8.982202 6.796772 5.918966 5.502750 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639135 3.742176 4.081580 3.659907 2.647775 22 C 3.118969 4.178466 4.709153 4.631647 3.880468 23 C 4.785137 5.668900 6.416717 6.694773 6.158035 24 C 4.863327 5.629860 6.078395 6.235093 5.775629 25 C 6.109166 6.702015 6.964783 7.140315 6.829950 26 C 7.157706 7.722966 8.095724 8.395591 8.120353 27 C 8.362831 8.826857 9.067008 9.361598 9.176830 28 C 8.660543 9.039451 9.057600 9.244999 9.132637 29 C 7.824194 8.191475 8.068144 8.127106 8.012998 30 C 6.522430 6.990652 6.963868 6.999225 6.783735 31 C 10.020201 10.327485 10.262292 10.451579 10.408371 32 H 5.667118 6.319750 7.009587 6.635766 5.801749 33 H 5.513834 6.104634 5.988971 4.901063 3.914424 34 H 1.081342 2.107930 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396283 4.401359 3.723678 2.718979 37 H 5.620592 6.454102 7.289132 7.668448 7.171264 38 H 7.193176 7.819300 8.373687 8.754117 8.428553 39 H 9.210384 9.666813 9.977709 10.339382 10.163861 40 H 8.327916 8.616978 8.316923 8.281142 8.233473 41 H 5.995881 6.453255 6.283491 6.169642 5.937944 42 H 4.304062 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343035 9.050656 9.479273 10.912342 33 H 5.011422 6.459032 8.787385 8.609846 9.786633 34 H 2.953469 3.075183 4.323904 4.700248 6.035566 35 H 4.926036 5.369084 6.841648 6.420009 7.126920 36 H 1.084759 2.125342 4.475127 3.907336 4.938959 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206991 7.351032 43 H 3.057451 4.072792 6.035226 6.085976 7.359048 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248399 13.644704 12.777363 11.402826 33 H 11.074524 12.194875 12.175692 11.024122 9.776399 34 H 6.941784 8.218896 8.687062 7.990338 6.669834 35 H 8.193546 9.051956 8.975102 8.017511 7.039220 36 H 6.269779 7.328696 7.303777 6.204584 4.915537 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631300 9.739449 9.746835 8.640124 7.374318 43 H 8.484746 9.690232 9.914065 8.977473 7.664003 31 32 33 34 35 31 C 0.000000 32 H 15.055512 0.000000 33 H 13.462516 4.166214 0.000000 34 H 10.077529 5.610825 6.084718 0.000000 35 H 10.094175 8.033223 6.981920 4.187721 0.000000 36 H 8.617826 6.902242 4.883701 3.962513 5.180002 37 H 6.628637 9.736497 9.759992 5.033677 7.658877 38 H 4.579181 11.773218 11.295936 6.817621 8.522580 39 H 2.673493 14.053231 13.177072 8.986845 9.937816 40 H 2.673744 13.256428 11.197334 8.613230 8.210649 41 H 4.593721 10.783834 8.886285 6.289833 6.408534 42 H 11.049270 5.198523 2.576441 4.789095 6.246652 43 H 11.269287 4.796671 3.546155 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633195 2.243272 0.000000 39 H 8.332288 4.693942 2.450941 0.000000 40 H 6.513235 6.336644 4.950816 4.297747 0.000000 41 H 4.096842 4.789742 4.289799 4.949459 2.475537 42 H 2.495792 7.477382 8.881636 10.716320 8.886671 43 H 3.193495 6.906276 8.548531 10.574665 9.391773 41 42 43 41 H 0.000000 42 H 6.535968 0.000000 43 H 7.008019 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200906 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3191664451 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000034 0.000021 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2026 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2169. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3181 3139. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000951 0.000000067 -0.000000449 2 9 0.000000763 0.000001991 -0.000000400 3 9 0.000001223 -0.000000205 0.000000669 4 8 -0.000000470 -0.000000042 -0.000000236 5 1 -0.000000445 0.000000065 -0.000000169 6 7 0.000000861 -0.000000198 0.000000390 7 7 0.000000071 -0.000000040 0.000000105 8 7 0.000000406 -0.000000541 0.000000334 9 7 -0.000000385 -0.000000171 -0.000000065 10 7 -0.000000687 -0.000000452 0.000000001 11 6 0.000000302 -0.000000021 0.000000168 12 6 0.000000886 -0.000000525 0.000000693 13 6 0.000000237 -0.000000702 0.000000316 14 6 0.000000095 -0.000000252 0.000000111 15 6 0.000000696 0.000000350 0.000000118 16 6 0.000000283 0.000000886 -0.000000254 17 6 0.000000476 0.000001428 -0.000000238 18 6 0.000001400 0.000001257 0.000000139 19 6 0.000001555 0.000000680 0.000000437 20 6 0.000001191 0.000000428 0.000000303 21 6 0.000000118 -0.000000244 0.000000135 22 6 -0.000000348 -0.000000154 -0.000000086 23 6 -0.000001140 0.000000066 -0.000000535 24 6 -0.000000749 -0.000000140 -0.000000316 25 6 -0.000000697 -0.000000200 -0.000000265 26 6 -0.000001217 -0.000000086 -0.000000469 27 6 -0.000001168 -0.000000005 -0.000000421 28 6 -0.000000705 -0.000000299 -0.000000067 29 6 -0.000000260 -0.000000545 0.000000213 30 6 -0.000000188 -0.000000363 0.000000085 31 6 -0.000000508 -0.000000585 -0.000000433 32 1 0.000000138 0.000000261 -0.000000043 33 1 0.000001273 -0.000000711 0.000000832 34 1 -0.000000127 0.000000870 -0.000000406 35 1 0.000001554 0.000001576 0.000000110 36 1 0.000000378 -0.000000567 0.000000398 37 1 -0.000001569 0.000000195 -0.000000789 38 1 -0.000001581 0.000000066 -0.000000744 39 1 -0.000001542 -0.000000059 -0.000000694 40 1 0.000000202 -0.000000640 0.000000308 41 1 0.000000176 -0.000000484 0.000000243 42 1 0.000000614 -0.000000893 0.000000620 43 1 -0.000000159 -0.000001060 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001991 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 0.000000256 RMS 0.000000061 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 27 114 DE= -1.36D-11 DEPred=-1.47D-11 R= 9.31D-01 Trust test= 9.31D-01 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00067 0.00187 0.00214 0.00351 0.00937 Eigenvalues --- 0.01184 0.01506 0.01538 0.01603 0.01823 Eigenvalues --- 0.01873 0.01958 0.01991 0.02036 0.02117 Eigenvalues --- 0.02137 0.02170 0.02189 0.02194 0.02218 Eigenvalues --- 0.02233 0.02239 0.02251 0.02312 0.02425 Eigenvalues --- 0.02454 0.02540 0.02590 0.02649 0.02884 Eigenvalues --- 0.03174 0.03854 0.04445 0.05323 0.05622 Eigenvalues --- 0.05814 0.05885 0.06640 0.06736 0.07519 Eigenvalues --- 0.07802 0.08532 0.09196 0.10090 0.12476 Eigenvalues --- 0.13016 0.14501 0.15692 0.15881 0.15946 Eigenvalues --- 0.16000 0.16008 0.16024 0.16025 0.16123 Eigenvalues --- 0.16568 0.17821 0.19678 0.20577 0.21285 Eigenvalues --- 0.21993 0.22419 0.22871 0.22901 0.23989 Eigenvalues --- 0.24221 0.24338 0.24396 0.24627 0.25001 Eigenvalues --- 0.25238 0.25896 0.26176 0.27140 0.28179 Eigenvalues --- 0.29269 0.30008 0.30858 0.31901 0.32500 Eigenvalues --- 0.33226 0.33892 0.34427 0.35029 0.35107 Eigenvalues --- 0.35322 0.35371 0.35421 0.35467 0.35477 Eigenvalues --- 0.35546 0.35626 0.35785 0.35869 0.35990 Eigenvalues --- 0.36018 0.36241 0.36956 0.40893 0.42451 Eigenvalues --- 0.42774 0.43489 0.44401 0.46071 0.46522 Eigenvalues --- 0.46999 0.48225 0.48439 0.49237 0.49864 Eigenvalues --- 0.51153 0.51456 0.52113 0.53099 0.53360 Eigenvalues --- 0.54733 0.56319 0.56688 0.59396 0.60603 Eigenvalues --- 0.65027 0.67991 1.36736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-8.21812046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38848 0.61152 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 -0.00000 2.60633 R7 2.55814 0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 -0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 0.00000 2.79454 R24 2.77622 0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 -0.00000 0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 -0.00000 0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 0.00000 2.02652 A46 2.14696 -0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 -0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 -0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 -0.00000 0.00000 -0.00000 0.00934 D2 3.12548 0.00000 -0.00000 0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D5 -0.81310 0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 -0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 0.00000 -0.00000 0.00972 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02772 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18530 D23 2.25165 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09530 D25 -1.97488 -0.00000 0.00000 0.00000 0.00001 -1.97487 D26 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 -0.00000 0.00000 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 -0.00000 2.85794 D38 1.54945 0.00000 -0.00000 0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03862 D40 -2.56382 0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 -0.00000 -0.00000 0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 -0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 -0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31372 -0.00000 -0.00000 0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 -0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 -0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 -0.00000 -0.24084 D75 -0.09335 0.00000 0.00002 -0.00000 0.00002 -0.09333 D76 3.02132 0.00000 0.00002 -0.00000 0.00001 3.02134 D77 1.24513 0.00000 0.00002 -0.00000 0.00001 1.24514 D78 -1.92339 0.00000 0.00001 -0.00000 0.00001 -1.92338 D79 -2.68967 0.00000 0.00002 -0.00000 0.00001 -2.68966 D80 0.42500 0.00000 0.00001 -0.00000 0.00001 0.42501 D81 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13933 -0.00000 -0.00002 -0.00000 -0.00002 -3.13934 D86 0.00226 -0.00000 -0.00002 -0.00000 -0.00002 0.00224 D87 0.00172 -0.00000 -0.00002 -0.00000 -0.00002 0.00170 D88 -3.13988 -0.00000 -0.00002 -0.00000 -0.00002 -3.13990 D89 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 -0.00000 0.00000 -0.00000 0.00051 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D95 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D101 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 0.00000 0.00000 -0.00000 0.00000 3.14150 D104 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 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 0.000016 0.000004 NO Predicted change in Energy=-2.208223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728865 5.277925 7.316792 2 9 0 -1.125671 7.880299 3.771385 3 9 0 3.832355 9.717973 3.954469 4 8 0 3.138753 5.678177 4.877469 5 1 0 3.377171 5.429822 3.958307 6 7 0 5.322737 7.403093 0.970477 7 7 0 4.498322 5.999978 2.520853 8 7 0 4.998405 7.112433 3.111059 9 7 0 2.015990 7.547906 8.471431 10 7 0 -0.444563 9.372469 15.439497 11 6 0 4.713139 6.224593 1.238922 12 6 0 5.480125 7.934858 2.169654 13 6 0 4.933348 7.261402 4.555584 14 6 0 3.529280 6.988485 5.058572 15 6 0 2.380147 8.044998 4.919171 16 6 0 1.043547 7.521087 4.564362 17 6 0 0.089430 8.349154 4.105277 18 6 0 0.282131 9.779887 4.196190 19 6 0 1.557712 10.217345 4.183371 20 6 0 2.589033 9.396518 4.382472 21 6 0 3.037547 7.616462 6.290600 22 6 0 2.288300 6.928976 7.362207 23 6 0 1.086634 5.483345 8.893711 24 6 0 1.331613 6.744129 9.356562 25 6 0 0.942204 7.293466 10.668428 26 6 0 0.248407 6.521615 11.607177 27 6 0 -0.110399 7.050918 12.833816 28 6 0 0.222764 8.373320 13.143676 29 6 0 0.915655 9.154592 12.215050 30 6 0 1.269346 8.614581 10.990495 31 6 0 -0.146564 8.926237 14.413887 32 1 0 4.420061 5.514104 0.479337 33 1 0 5.925476 8.891639 2.398535 34 1 0 0.837040 6.467184 4.690632 35 1 0 -0.579603 10.399862 4.437300 36 1 0 3.644152 8.421702 6.691002 37 1 0 0.576010 4.668832 9.384850 38 1 0 -0.017443 5.494992 11.384235 39 1 0 -0.647660 6.444918 13.553931 40 1 0 1.173694 10.179452 12.455501 41 1 0 1.805977 9.213379 10.265705 42 1 0 5.276781 8.258775 4.810324 43 1 0 5.594752 6.525115 5.018723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243152 0.000000 3 F 5.953479 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744250 5.129851 4.312244 0.981520 0.000000 6 N 7.596577 7.046615 4.060063 4.796844 4.075065 7 N 5.585006 6.060425 4.040081 2.739640 1.910061 8 N 5.634137 6.207251 2.976550 2.938640 2.485439 9 N 2.562897 5.663122 5.330227 4.203932 5.167918 10 N 9.352401 11.782839 12.260395 11.749229 12.726659 11 C 6.836854 6.576202 4.511505 4.002035 3.132336 12 C 6.901034 6.797431 3.013338 4.231654 3.727855 13 C 4.671955 6.140824 2.758308 2.414702 2.476512 14 C 3.356646 4.911289 2.959899 1.379209 1.913936 15 C 3.718797 3.692601 2.416279 2.485773 2.959132 16 C 3.616256 2.337382 3.602184 2.807889 3.191629 17 C 4.736457 1.344537 3.988220 4.126593 4.399243 18 C 5.665586 2.402249 3.558983 5.044647 5.344056 19 C 5.851964 3.582187 2.340037 4.856492 5.126545 20 C 5.129613 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873237 3.241230 2.400861 3.215016 22 C 1.743846 5.045217 4.666400 2.908899 3.875518 23 C 1.715031 6.072718 7.061669 4.514349 5.441290 24 C 2.543270 6.206717 6.654328 4.946138 5.920546 25 C 3.989323 7.224242 7.701198 6.400718 7.377530 26 C 4.705945 8.070548 9.034674 7.372547 8.335850 27 C 6.079799 9.156763 10.074786 8.703153 9.672940 28 C 6.767746 9.481624 9.963874 9.170440 10.148176 29 C 6.299427 8.779880 8.778482 8.418297 9.386521 30 C 4.984027 7.641389 7.569159 7.034646 8.002330 31 C 8.197326 10.738504 11.218648 10.596531 11.574142 32 H 7.351810 6.869614 5.485841 4.583910 3.632899 33 H 7.406735 7.254392 2.735857 4.923137 4.572846 34 H 3.017682 2.587305 4.481237 2.440353 2.839839 35 H 6.313060 2.662673 4.490376 6.026129 6.370777 36 H 3.734068 5.618584 3.033868 3.327350 4.060818 37 H 2.444776 6.687318 8.098558 5.282320 6.154102 38 H 4.431794 8.054399 9.373150 7.234164 8.165296 39 H 6.775813 9.898839 11.087520 9.497674 10.454936 40 H 7.123166 9.272920 8.919024 9.030476 9.980811 41 H 4.918316 7.248990 6.647746 6.580808 7.521119 42 H 5.268354 6.497233 2.224436 3.351889 3.512467 43 H 4.667085 6.968246 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630794 6.149636 0.000000 10 N 15.700087 14.237176 13.664701 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197962 1.339657 7.201552 14.603335 13 C 3.608974 2.433222 1.453643 4.891515 12.322260 14 C 4.483404 2.890710 2.442641 3.774997 11.368308 15 C 4.966192 3.797460 3.315753 3.605310 10.973533 16 C 5.589401 4.292456 4.233201 4.026357 11.131516 17 C 6.173289 5.240931 5.159068 4.839105 11.392843 18 C 6.439106 5.905145 5.525945 5.125007 11.274131 19 C 5.693691 5.403457 4.756964 5.071822 11.464000 20 C 4.805059 4.318275 3.555082 4.523862 11.465648 21 C 5.794077 4.354064 3.769415 2.409212 9.945400 22 C 7.091319 5.402402 5.044857 1.299078 8.870277 23 C 9.187363 7.247058 7.169027 2.303136 7.766413 24 C 9.310732 7.570253 7.251712 1.377638 6.860398 25 C 10.641961 8.983433 8.579007 2.458567 5.385952 26 C 11.818004 10.044659 9.751696 3.743064 4.826412 27 C 13.053039 11.344691 10.983427 4.878415 3.505829 28 C 13.233966 11.694337 11.182575 5.072164 2.591219 29 C 12.203710 10.805765 10.184396 4.219818 3.506383 30 C 10.876509 9.433837 8.845781 2.835659 4.827576 31 C 14.593097 13.098939 12.550478 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197466 33 H 2.149049 3.226985 2.129020 7.346411 14.521545 34 H 5.902284 4.281496 4.497595 4.105158 11.208090 35 H 7.472423 6.986922 6.609106 5.580767 11.050887 36 H 6.048109 4.897397 4.045266 2.566000 9.703489 37 H 10.040382 8.016915 8.055384 3.346183 7.734631 38 H 11.857687 9.960256 9.809194 4.102894 5.626935 39 H 13.960912 12.182279 11.890215 5.843237 3.488146 40 H 12.523118 11.279113 10.552422 4.848434 3.489157 41 H 10.101782 8.806668 8.111383 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953967 12.122434 43 H 4.151281 2.777999 2.083207 5.076892 12.376319 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612099 1.516208 0.000000 15 C 4.722388 4.145098 2.695377 1.567214 0.000000 16 C 5.119116 5.058563 3.898470 2.589745 1.478807 17 C 5.840242 5.742636 4.984930 3.820047 2.449963 18 C 6.404637 5.876234 5.301486 4.368021 2.816774 19 C 5.879504 4.964890 4.502340 3.883117 2.436574 20 C 4.945183 3.923191 3.175611 2.672040 1.469111 21 C 5.501304 4.801016 2.594303 1.467668 1.580075 22 C 6.623489 6.177552 3.870907 2.617309 2.687446 23 C 8.502751 8.397953 6.064490 4.789599 4.902266 24 C 8.809127 8.383295 6.024073 4.833443 4.741532 25 C 10.211661 9.655737 7.300488 6.185181 5.973813 26 C 11.292598 10.882783 8.498289 7.339368 7.182927 27 C 12.585345 12.073097 9.696021 8.585196 8.356592 28 C 12.903630 12.176258 9.858057 8.844192 8.509089 29 C 11.978362 11.100996 8.854007 7.920747 7.523682 30 C 10.614374 9.797955 7.527555 6.552802 6.198329 31 C 14.300184 13.511613 11.214424 10.236632 9.864607 32 H 1.080583 3.137030 4.464561 4.892512 5.502617 33 H 3.150809 1.079886 2.880078 4.054571 4.431677 34 H 5.195892 5.483396 4.174777 2.766820 2.218763 35 H 7.461609 6.923783 6.344805 5.376466 3.812834 36 H 5.974546 4.904121 2.751061 2.175347 2.208846 37 H 9.267813 9.315380 7.002115 5.728811 5.881810 38 H 11.217758 11.003849 8.617483 7.404309 7.351736 39 H 13.433024 13.014278 10.620007 9.482269 9.289077 40 H 12.408876 11.374629 9.222727 8.393188 7.925130 41 H 9.943201 8.982206 6.796775 5.918967 5.502746 42 H 4.148554 2.668222 1.085169 2.174632 2.906551 43 H 3.892871 3.180834 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639134 3.742174 4.081578 3.659906 2.647776 22 C 3.118965 4.178460 4.709148 4.631644 3.880467 23 C 4.785134 5.668896 6.416713 6.694772 6.158036 24 C 4.863315 5.629843 6.078379 6.235083 5.775625 25 C 6.109149 6.701989 6.964758 7.140300 6.829943 26 C 7.157684 7.722933 8.095691 8.395570 8.120343 27 C 8.362806 8.826820 9.066970 9.361573 9.176818 28 C 8.660521 9.039416 9.057565 9.244976 9.132626 29 C 7.824175 8.191447 8.068114 8.127087 8.012989 30 C 6.522415 6.990629 6.963844 6.999210 6.783728 31 C 10.020177 10.327447 10.262253 10.451553 10.408359 32 H 5.667120 6.319755 7.009591 6.635766 5.801747 33 H 5.513842 6.104645 5.988981 4.901071 3.914430 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396281 4.401357 3.723678 2.718981 37 H 5.620591 6.454101 7.289132 7.668449 7.171266 38 H 7.193152 7.819265 8.373654 8.754095 8.428542 39 H 9.210357 9.666773 9.977668 10.339355 10.163847 40 H 8.327899 8.616952 8.316896 8.281125 8.233466 41 H 5.995871 6.453240 6.283476 6.169633 5.937942 42 H 4.304062 5.235826 5.257136 4.249770 2.949832 43 H 4.681011 5.871121 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332616 7.343035 9.050655 9.479272 10.912341 33 H 5.011424 6.459035 8.787387 8.609850 9.786638 34 H 2.953468 3.075178 4.323900 4.700235 6.035549 35 H 4.926034 5.369078 6.841643 6.419990 7.126889 36 H 1.084759 2.125342 4.475127 3.907339 4.938962 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760063 4.148673 6.475677 6.206995 7.351038 43 H 3.057450 4.072793 6.035225 6.085981 7.359058 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926717 13.248397 13.644702 12.777361 11.402824 33 H 11.074530 12.194882 12.175698 11.024129 9.776405 34 H 6.941761 8.218871 8.687039 7.990320 6.669819 35 H 8.193506 9.051909 8.975057 8.017473 7.039190 36 H 6.269784 7.328701 7.303782 6.204589 4.915541 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631308 9.739459 9.746844 8.640131 7.374324 43 H 8.484759 9.690248 9.914080 8.977484 7.664011 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462523 4.166214 0.000000 34 H 10.077505 5.610829 6.084725 0.000000 35 H 10.094125 8.033227 6.981931 4.187721 0.000000 36 H 8.617832 6.902242 4.883703 3.962512 5.179999 37 H 6.628637 9.736496 9.759993 5.033675 7.658876 38 H 4.579181 11.773215 11.295942 6.817597 8.522539 39 H 2.673493 14.053228 13.177079 8.986818 9.937765 40 H 2.673744 13.256427 11.197341 8.613214 8.210613 41 H 4.593721 10.783834 8.886290 6.289823 6.408513 42 H 11.049280 5.198523 2.576441 4.789095 6.246650 43 H 11.269303 4.796672 3.546152 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633200 2.243272 0.000000 39 H 8.332293 4.693942 2.450941 0.000000 40 H 6.513239 6.336644 4.950816 4.297747 0.000000 41 H 4.096845 4.789742 4.289799 4.949459 2.475537 42 H 2.495791 7.477380 8.881644 10.716330 8.886678 43 H 3.193493 6.906274 8.548546 10.574683 9.391783 41 42 43 41 H 0.000000 42 H 6.535972 0.000000 43 H 7.008024 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200912 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3195636367 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1739. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3045 3002. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1739. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2836 2051. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001030 0.000000150 -0.000000511 2 9 0.000000547 0.000001921 -0.000000493 3 9 0.000001383 -0.000000123 0.000000653 4 8 -0.000000474 -0.000000045 -0.000000173 5 1 -0.000000437 0.000000050 -0.000000226 6 7 0.000000856 -0.000000209 0.000000520 7 7 0.000000034 -0.000000200 0.000000065 8 7 0.000000453 -0.000000471 0.000000382 9 7 -0.000000232 -0.000000219 -0.000000056 10 7 -0.000000613 -0.000000495 -0.000000046 11 6 0.000000344 0.000000019 0.000000127 12 6 0.000000870 -0.000000445 0.000000511 13 6 0.000000206 -0.000000715 0.000000385 14 6 0.000000065 -0.000000089 0.000000156 15 6 0.000000370 0.000000154 0.000000093 16 6 0.000000390 0.000000934 -0.000000186 17 6 0.000000900 0.000001312 -0.000000137 18 6 0.000001330 0.000001311 0.000000079 19 6 0.000001517 0.000000802 0.000000386 20 6 0.000001124 0.000000222 0.000000456 21 6 0.000000083 -0.000000230 0.000000104 22 6 -0.000000311 -0.000000171 -0.000000104 23 6 -0.000001214 0.000000060 -0.000000579 24 6 -0.000000717 -0.000000107 -0.000000267 25 6 -0.000000726 -0.000000184 -0.000000248 26 6 -0.000001179 -0.000000089 -0.000000485 27 6 -0.000001143 -0.000000147 -0.000000446 28 6 -0.000000662 -0.000000336 -0.000000130 29 6 -0.000000214 -0.000000478 0.000000103 30 6 -0.000000239 -0.000000367 0.000000046 31 6 -0.000000622 -0.000000466 -0.000000198 32 1 0.000000169 0.000000254 -0.000000012 33 1 0.000001252 -0.000000734 0.000000843 34 1 -0.000000111 0.000001005 -0.000000429 35 1 0.000001539 0.000001591 0.000000091 36 1 0.000000364 -0.000000575 0.000000393 37 1 -0.000001600 0.000000192 -0.000000785 38 1 -0.000001558 0.000000063 -0.000000731 39 1 -0.000001508 -0.000000074 -0.000000656 40 1 0.000000187 -0.000000620 0.000000317 41 1 0.000000134 -0.000000474 0.000000236 42 1 0.000000617 -0.000000901 0.000000616 43 1 -0.000000141 -0.000001076 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 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 0.000000109 RMS 0.000000025 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 27 115 DE= 8.64D-12 DEPred=-2.21D-11 R=-3.91D-01 Trust test=-3.91D-01 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00063 0.00204 0.00257 0.00337 0.00926 Eigenvalues --- 0.01212 0.01511 0.01555 0.01599 0.01824 Eigenvalues --- 0.01874 0.01961 0.01990 0.02037 0.02117 Eigenvalues --- 0.02139 0.02156 0.02172 0.02189 0.02217 Eigenvalues --- 0.02233 0.02239 0.02253 0.02309 0.02440 Eigenvalues --- 0.02456 0.02540 0.02591 0.02650 0.02854 Eigenvalues --- 0.03248 0.03852 0.04282 0.05285 0.05607 Eigenvalues --- 0.05806 0.05867 0.06614 0.06728 0.07510 Eigenvalues --- 0.07804 0.08526 0.09193 0.10124 0.12545 Eigenvalues --- 0.13059 0.14413 0.15769 0.15880 0.15949 Eigenvalues --- 0.15998 0.16007 0.16023 0.16028 0.16126 Eigenvalues --- 0.16653 0.17795 0.19722 0.20553 0.21291 Eigenvalues --- 0.22001 0.22445 0.22846 0.22898 0.23999 Eigenvalues --- 0.24271 0.24339 0.24413 0.24702 0.25003 Eigenvalues --- 0.25231 0.25889 0.26186 0.27171 0.28278 Eigenvalues --- 0.29332 0.29970 0.31041 0.31871 0.32443 Eigenvalues --- 0.33218 0.33886 0.34442 0.35034 0.35109 Eigenvalues --- 0.35313 0.35369 0.35426 0.35466 0.35479 Eigenvalues --- 0.35545 0.35634 0.35780 0.35859 0.35990 Eigenvalues --- 0.36028 0.36229 0.36944 0.40893 0.42486 Eigenvalues --- 0.42775 0.43660 0.44086 0.46064 0.46563 Eigenvalues --- 0.47002 0.48258 0.48499 0.49436 0.49872 Eigenvalues --- 0.51145 0.51688 0.52063 0.53033 0.53397 Eigenvalues --- 0.54741 0.56304 0.56773 0.59448 0.60632 Eigenvalues --- 0.65004 0.67940 1.35394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.26965664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66891 0.33109 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 -0.00000 2.05067 R20 2.06497 0.00000 -0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 -0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 -0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 -0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 -0.00000 0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 -0.00000 0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 A39 2.17257 0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10717 0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 0.00000 0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 -0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 0.00000 -3.12968 D19 0.00972 0.00000 0.00000 -0.00000 0.00000 0.00972 D20 -0.87137 -0.00000 -0.00000 0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 0.00000 -0.00000 -3.02772 D22 1.18530 -0.00000 -0.00000 0.00000 -0.00000 1.18530 D23 2.25165 -0.00000 -0.00000 0.00000 -0.00000 2.25165 D24 0.09530 -0.00000 -0.00000 0.00000 -0.00000 0.09529 D25 -1.97487 -0.00000 -0.00000 0.00000 -0.00000 -1.97487 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 -0.00000 0.00000 0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 0.00000 0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85794 -0.00000 0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 -0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03862 -0.00000 -0.00000 0.00000 0.00000 -0.03862 D40 -2.56382 -0.00000 -0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 -0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 -0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 0.00000 0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 0.00000 0.00000 -2.56588 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 0.00000 0.00000 3.13344 D64 -0.20372 -0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 0.00000 -0.00000 0.00000 -0.00000 -2.84762 D68 0.47167 0.00000 -0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 -0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09333 -0.00000 -0.00001 0.00001 0.00000 -0.09333 D76 3.02134 -0.00000 -0.00000 0.00001 0.00000 3.02134 D77 1.24514 -0.00000 -0.00000 0.00001 0.00000 1.24515 D78 -1.92338 -0.00000 -0.00000 0.00001 0.00000 -1.92337 D79 -2.68966 0.00000 -0.00000 0.00001 0.00000 -2.68965 D80 0.42501 -0.00000 -0.00000 0.00001 0.00000 0.42501 D81 0.00549 0.00000 0.00000 -0.00000 0.00000 0.00549 D82 -3.13557 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13934 0.00000 0.00001 0.00000 0.00001 -3.13934 D86 0.00224 0.00000 0.00001 0.00000 0.00001 0.00225 D87 0.00170 0.00000 0.00001 0.00000 0.00001 0.00171 D88 -3.13990 0.00000 0.00001 0.00000 0.00001 -3.13989 D89 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D90 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 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 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.734683D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728869 5.277923 7.316793 2 9 0 -1.125671 7.880308 3.771392 3 9 0 3.832360 9.717972 3.954470 4 8 0 3.138751 5.678176 4.877468 5 1 0 3.377168 5.429821 3.958306 6 7 0 5.322734 7.403092 0.970475 7 7 0 4.498320 5.999976 2.520851 8 7 0 4.998404 7.112430 3.111057 9 7 0 2.015991 7.547905 8.471430 10 7 0 -0.444572 9.372470 15.439493 11 6 0 4.713135 6.224592 1.238920 12 6 0 5.480124 7.934856 2.169653 13 6 0 4.933349 7.261399 4.555583 14 6 0 3.529280 6.988484 5.058571 15 6 0 2.380149 8.044999 4.919172 16 6 0 1.043548 7.521091 4.564365 17 6 0 0.089432 8.349160 4.105282 18 6 0 0.282135 9.779893 4.196196 19 6 0 1.557717 10.217348 4.183376 20 6 0 2.589037 9.396519 4.382474 21 6 0 3.037550 7.616461 6.290600 22 6 0 2.288302 6.928974 7.362207 23 6 0 1.086637 5.483343 8.893711 24 6 0 1.331615 6.744128 9.356562 25 6 0 0.942204 7.293465 10.668427 26 6 0 0.248417 6.521611 11.607181 27 6 0 -0.110392 7.050915 12.833819 28 6 0 0.222760 8.373320 13.143674 29 6 0 0.915642 9.154596 12.215043 30 6 0 1.269335 8.614584 10.990490 31 6 0 -0.146570 8.926238 14.413883 32 1 0 4.420056 5.514103 0.479335 33 1 0 5.925476 8.891636 2.398534 34 1 0 0.837039 6.467188 4.690634 35 1 0 -0.579597 10.399869 4.437309 36 1 0 3.644156 8.421699 6.691003 37 1 0 0.576014 4.668830 9.384850 38 1 0 -0.017424 5.494985 11.384243 39 1 0 -0.647645 6.444912 13.553937 40 1 0 1.173673 10.179459 12.455490 41 1 0 1.805960 9.213385 10.265697 42 1 0 5.276784 8.258770 4.810323 43 1 0 5.594751 6.525110 5.018720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243156 0.000000 3 F 5.953480 5.290803 0.000000 4 O 2.845747 4.925250 4.201544 0.000000 5 H 3.744249 5.129852 4.312244 0.981520 0.000000 6 N 7.596576 7.046616 4.060063 4.796844 4.075065 7 N 5.585005 6.060427 4.040082 2.739640 1.910061 8 N 5.634136 6.207252 2.976550 2.938640 2.485439 9 N 2.562897 5.663117 5.330227 4.203932 5.167918 10 N 9.352401 11.782827 12.260394 11.749229 12.726658 11 C 6.836853 6.576205 4.511505 4.002035 3.132335 12 C 6.901033 6.797431 3.013337 4.231654 3.727854 13 C 4.671953 6.140825 2.758309 2.414702 2.476512 14 C 3.356645 4.911289 2.959899 1.379209 1.913936 15 C 3.718798 3.692600 2.416279 2.485773 2.959133 16 C 3.616259 2.337382 3.602184 2.807889 3.191630 17 C 4.736460 1.344537 3.988220 4.126593 4.399244 18 C 5.665589 2.402249 3.558983 5.044647 5.344057 19 C 5.851967 3.582187 2.340037 4.856492 5.126546 20 C 5.129615 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873237 3.241231 2.400861 3.215016 22 C 1.743846 5.045216 4.666401 2.908898 3.875517 23 C 1.715031 6.072719 7.061670 4.514348 5.441289 24 C 2.543270 6.206714 6.654328 4.946138 5.920546 25 C 3.989323 7.224236 7.701198 6.400718 7.377530 26 C 4.705945 8.070549 9.034675 7.372547 8.335849 27 C 6.079799 9.156761 10.074787 8.703152 9.672939 28 C 6.767746 9.481614 9.963873 9.170440 10.148175 29 C 6.299427 8.779864 8.778480 8.418297 9.386521 30 C 4.984027 7.641374 7.569157 7.034646 8.002330 31 C 8.197326 10.738493 11.218648 10.596530 11.574142 32 H 7.351809 6.869618 5.485841 4.583910 3.632899 33 H 7.406734 7.254391 2.735855 4.923137 4.572846 34 H 3.017685 2.587305 4.481236 2.440353 2.839840 35 H 6.313064 2.662673 4.490376 6.026129 6.370778 36 H 3.734068 5.618584 3.033869 3.327350 4.060819 37 H 2.444776 6.687319 8.098559 5.282319 6.154101 38 H 4.431794 8.054408 9.373152 7.234163 8.165295 39 H 6.775813 9.898841 11.087522 9.497673 10.454935 40 H 7.123166 9.272898 8.919021 9.030476 9.980811 41 H 4.918316 7.248969 6.647744 6.580809 7.521119 42 H 5.268352 6.497233 2.224436 3.351889 3.512467 43 H 4.667082 6.968247 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630794 6.149636 0.000000 10 N 15.700087 14.237177 13.664702 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197962 1.339657 7.201552 14.603335 13 C 3.608974 2.433222 1.453643 4.891516 12.322262 14 C 4.483403 2.890711 2.442641 3.774997 11.368308 15 C 4.966192 3.797461 3.315754 3.605309 10.973530 16 C 5.589401 4.292457 4.233201 4.026354 11.131510 17 C 6.173290 5.240933 5.159069 4.839101 11.392834 18 C 6.439107 5.905148 5.525946 5.125003 11.274122 19 C 5.693692 5.403459 4.756964 5.071819 11.463993 20 C 4.805059 4.318276 3.555083 4.523861 11.465645 21 C 5.794077 4.354065 3.769415 2.409212 9.945400 22 C 7.091319 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247057 7.169026 2.303136 7.766413 24 C 9.310732 7.570253 7.251712 1.377638 6.860398 25 C 10.641961 8.983433 8.579007 2.458567 5.385952 26 C 11.818004 10.044659 9.751695 3.743064 4.826412 27 C 13.053038 11.344690 10.983427 4.878415 3.505828 28 C 13.233966 11.694338 11.182576 5.072164 2.591219 29 C 12.203710 10.805766 10.184397 4.219818 3.506383 30 C 10.876509 9.433838 8.845783 2.835659 4.827576 31 C 14.593097 13.098940 12.550479 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197466 33 H 2.149049 3.226985 2.129020 7.346411 14.521547 34 H 5.902284 4.281498 4.497595 4.105155 11.208084 35 H 7.472424 6.986924 6.609107 5.580762 11.050874 36 H 6.048109 4.897398 4.045267 2.566001 9.703491 37 H 10.040381 8.016914 8.055383 3.346183 7.734631 38 H 11.857686 9.960255 9.809193 4.102894 5.626935 39 H 13.960911 12.182278 11.890214 5.843237 3.488146 40 H 12.523119 11.279114 10.552424 4.848434 3.489157 41 H 10.101783 8.806670 8.111386 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953968 12.122437 43 H 4.151281 2.777999 2.083207 5.076893 12.376323 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612099 1.516208 0.000000 15 C 4.722389 4.145097 2.695377 1.567214 0.000000 16 C 5.119117 5.058562 3.898470 2.589745 1.478807 17 C 5.840244 5.742636 4.984930 3.820047 2.449963 18 C 6.404639 5.876234 5.301487 4.368021 2.816774 19 C 5.879506 4.964890 4.502340 3.883117 2.436574 20 C 4.945184 3.923191 3.175611 2.672040 1.469111 21 C 5.501305 4.801015 2.594303 1.467668 1.580075 22 C 6.623489 6.177552 3.870907 2.617309 2.687446 23 C 8.502750 8.397952 6.064490 4.789599 4.902267 24 C 8.809126 8.383295 6.024074 4.833443 4.741532 25 C 10.211660 9.655737 7.300488 6.185181 5.973811 26 C 11.292597 10.882782 8.498289 7.339368 7.182928 27 C 12.585344 12.073096 9.696021 8.585196 8.356592 28 C 12.903630 12.176258 9.858059 8.844192 8.509086 29 C 11.978362 11.100997 8.854011 7.920748 7.523678 30 C 10.614374 9.797956 7.527559 6.552802 6.198325 31 C 14.300184 13.511614 11.214426 10.236632 9.864605 32 H 1.080583 3.137030 4.464561 4.892513 5.502618 33 H 3.150809 1.079886 2.880078 4.054570 4.431676 34 H 5.195893 5.483396 4.174777 2.766820 2.218762 35 H 7.461611 6.923783 6.344805 5.376466 3.812834 36 H 5.974546 4.904121 2.751061 2.175347 2.208846 37 H 9.267812 9.315379 7.002114 5.728810 5.881811 38 H 11.217758 11.003848 8.617481 7.404308 7.351739 39 H 13.433024 13.014277 10.620006 9.482268 9.289078 40 H 12.408876 11.374631 9.222732 8.393189 7.925124 41 H 9.943201 8.982207 6.796780 5.918968 5.502740 42 H 4.148554 2.668222 1.085169 2.174632 2.906551 43 H 3.892871 3.180834 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639134 3.742174 4.081578 3.659906 2.647776 22 C 3.118964 4.178459 4.709147 4.631644 3.880467 23 C 4.785135 5.668896 6.416714 6.694773 6.158037 24 C 4.863313 5.629840 6.078377 6.235081 5.775625 25 C 6.109146 6.701984 6.964753 7.140296 6.829941 26 C 7.157685 7.722934 8.095692 8.395571 8.120344 27 C 8.362805 8.826819 9.066969 9.361573 9.176819 28 C 8.660516 9.039408 9.057557 9.244971 9.132624 29 C 7.824166 8.191434 8.068100 8.127077 8.012984 30 C 6.522407 6.990616 6.963831 6.999201 6.783723 31 C 10.020171 10.327438 10.262244 10.451547 10.408356 32 H 5.667122 6.319758 7.009593 6.635768 5.801748 33 H 5.513841 6.104644 5.988980 4.901070 3.914429 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396280 4.401356 3.723678 2.718981 37 H 5.620592 6.454102 7.289133 7.668450 7.171267 38 H 7.193157 7.819272 8.373661 8.754100 8.428545 39 H 9.210358 9.666775 9.977670 10.339357 10.163849 40 H 8.327888 8.616935 8.316877 8.281111 8.233458 41 H 5.995859 6.453222 6.283456 6.169619 5.937934 42 H 4.304062 5.235826 5.257136 4.249770 2.949832 43 H 4.681011 5.871121 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702905 4.228453 32 H 6.332616 7.343035 9.050655 9.479271 10.912340 33 H 5.011424 6.459034 8.787386 8.609850 9.786638 34 H 2.953468 3.075178 4.323900 4.700233 6.035545 35 H 4.926033 5.369076 6.841644 6.419987 7.126882 36 H 1.084759 2.125342 4.475127 3.907339 4.938963 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760063 4.148673 6.475676 6.206995 7.351039 43 H 3.057450 4.072793 6.035224 6.085982 7.359059 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926717 13.248397 13.644702 12.777361 11.402824 33 H 11.074529 12.194881 12.175699 11.024130 9.776406 34 H 6.941762 8.218870 8.687034 7.990312 6.669811 35 H 8.193507 9.051907 8.975047 8.017455 7.039174 36 H 6.269783 7.328702 7.303783 6.204591 4.915544 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631307 9.739459 9.746846 8.640136 7.374328 43 H 8.484758 9.690248 9.914083 8.977490 7.664017 31 32 33 34 35 31 C 0.000000 32 H 15.055509 0.000000 33 H 13.462524 4.166214 0.000000 34 H 10.077499 5.610830 6.084724 0.000000 35 H 10.094113 8.033230 6.981930 4.187721 0.000000 36 H 8.617833 6.902242 4.883703 3.962511 5.179998 37 H 6.628636 9.736495 9.759992 5.033676 7.658878 38 H 4.579181 11.773215 11.295940 6.817601 8.522547 39 H 2.673493 14.053227 13.177078 8.986819 9.937767 40 H 2.673744 13.256426 11.197343 8.613204 8.210589 41 H 4.593721 10.783833 8.886292 6.289812 6.408489 42 H 11.049282 5.198523 2.576441 4.789095 6.246650 43 H 11.269307 4.796672 3.546153 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633199 2.243272 0.000000 39 H 8.332293 4.693942 2.450941 0.000000 40 H 6.513242 6.336644 4.950816 4.297746 0.000000 41 H 4.096849 4.789743 4.289799 4.949459 2.475537 42 H 2.495791 7.477380 8.881642 10.716329 8.886683 43 H 3.193493 6.906272 8.548541 10.574681 9.391792 41 42 43 41 H 0.000000 42 H 6.535978 0.000000 43 H 7.008033 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200913 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3196554079 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000004 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2026 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2641 2483. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001034 0.000000164 -0.000000507 2 9 0.000000479 0.000001898 -0.000000527 3 9 0.000001365 -0.000000121 0.000000666 4 8 -0.000000453 -0.000000048 -0.000000182 5 1 -0.000000429 0.000000059 -0.000000213 6 7 0.000000861 -0.000000229 0.000000538 7 7 0.000000007 -0.000000215 0.000000053 8 7 0.000000451 -0.000000461 0.000000401 9 7 -0.000000184 -0.000000245 -0.000000061 10 7 -0.000000624 -0.000000457 0.000000035 11 6 0.000000372 0.000000044 0.000000116 12 6 0.000000872 -0.000000449 0.000000461 13 6 0.000000204 -0.000000726 0.000000401 14 6 0.000000063 -0.000000067 0.000000150 15 6 0.000000340 0.000000172 0.000000064 16 6 0.000000414 0.000000940 -0.000000162 17 6 0.000000972 0.000001277 -0.000000087 18 6 0.000001314 0.000001333 0.000000084 19 6 0.000001552 0.000000812 0.000000361 20 6 0.000001145 0.000000178 0.000000482 21 6 0.000000061 -0.000000233 0.000000098 22 6 -0.000000321 -0.000000147 -0.000000121 23 6 -0.000001209 0.000000043 -0.000000575 24 6 -0.000000751 -0.000000093 -0.000000269 25 6 -0.000000717 -0.000000186 -0.000000248 26 6 -0.000001244 -0.000000082 -0.000000488 27 6 -0.000001175 -0.000000077 -0.000000445 28 6 -0.000000663 -0.000000316 -0.000000099 29 6 -0.000000193 -0.000000525 0.000000167 30 6 -0.000000189 -0.000000364 0.000000078 31 6 -0.000000587 -0.000000544 -0.000000355 32 1 0.000000163 0.000000255 -0.000000007 33 1 0.000001253 -0.000000730 0.000000852 34 1 -0.000000114 0.000001022 -0.000000428 35 1 0.000001521 0.000001595 0.000000072 36 1 0.000000359 -0.000000585 0.000000387 37 1 -0.000001605 0.000000190 -0.000000780 38 1 -0.000001604 0.000000079 -0.000000756 39 1 -0.000001546 -0.000000061 -0.000000685 40 1 0.000000231 -0.000000643 0.000000326 41 1 0.000000171 -0.000000488 0.000000246 42 1 0.000000614 -0.000000894 0.000000614 43 1 -0.000000140 -0.000001074 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 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 0.000000238 RMS 0.000000058 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 27 116 DE= -2.73D-12 DEPred=-1.73D-12 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00042 0.00214 0.00313 0.00430 0.00967 Eigenvalues --- 0.01202 0.01526 0.01554 0.01602 0.01824 Eigenvalues --- 0.01874 0.01959 0.01990 0.02043 0.02117 Eigenvalues --- 0.02138 0.02170 0.02188 0.02194 0.02218 Eigenvalues --- 0.02232 0.02239 0.02255 0.02315 0.02437 Eigenvalues --- 0.02459 0.02541 0.02593 0.02651 0.02899 Eigenvalues --- 0.03196 0.03874 0.04277 0.05314 0.05626 Eigenvalues --- 0.05808 0.05882 0.06643 0.06734 0.07513 Eigenvalues --- 0.07838 0.08553 0.09203 0.10121 0.12488 Eigenvalues --- 0.13028 0.14381 0.15726 0.15880 0.15947 Eigenvalues --- 0.15999 0.16007 0.16024 0.16033 0.16123 Eigenvalues --- 0.16615 0.17837 0.19634 0.20585 0.21301 Eigenvalues --- 0.21998 0.22425 0.22846 0.22900 0.23996 Eigenvalues --- 0.24266 0.24341 0.24411 0.24659 0.25002 Eigenvalues --- 0.25232 0.25908 0.26194 0.27124 0.28204 Eigenvalues --- 0.29299 0.29978 0.30995 0.31918 0.32541 Eigenvalues --- 0.33224 0.33876 0.34441 0.35028 0.35115 Eigenvalues --- 0.35323 0.35370 0.35424 0.35457 0.35477 Eigenvalues --- 0.35539 0.35631 0.35775 0.35864 0.35990 Eigenvalues --- 0.36016 0.36238 0.36963 0.40920 0.42473 Eigenvalues --- 0.42775 0.43603 0.44462 0.46068 0.46533 Eigenvalues --- 0.47005 0.48260 0.48491 0.49271 0.49862 Eigenvalues --- 0.51152 0.51587 0.52083 0.53181 0.53443 Eigenvalues --- 0.54630 0.56296 0.56787 0.59407 0.60619 Eigenvalues --- 0.65028 0.67974 1.37613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-8.95549145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45209 0.54791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11431 A43 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10876 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 -0.00000 0.00000 0.00000 -3.12968 D19 0.00972 -0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 0.00000 -0.00000 -0.00000 -3.02772 D22 1.18530 -0.00000 0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 0.00000 -0.00001 -0.00001 2.25164 D24 0.09529 -0.00000 0.00000 -0.00001 -0.00001 0.09529 D25 -1.97487 0.00000 0.00000 -0.00001 -0.00001 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85794 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36107 D46 0.21177 -0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00001 -0.00001 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 -0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84762 0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25823 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09333 -0.00000 -0.00000 -0.00002 -0.00002 -0.09335 D76 3.02134 -0.00000 -0.00000 -0.00002 -0.00002 3.02132 D77 1.24515 -0.00000 -0.00000 -0.00002 -0.00002 1.24512 D78 -1.92337 -0.00000 -0.00000 -0.00002 -0.00002 -1.92339 D79 -2.68965 -0.00000 -0.00000 -0.00002 -0.00002 -2.68967 D80 0.42501 -0.00000 -0.00000 -0.00002 -0.00002 0.42499 D81 0.00549 0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13934 -0.00000 -0.00000 -0.00001 -0.00001 -3.13935 D86 0.00225 -0.00000 -0.00000 -0.00001 -0.00001 0.00224 D87 0.00171 -0.00000 -0.00000 -0.00001 -0.00001 0.00170 D88 -3.13989 -0.00000 -0.00000 -0.00001 -0.00002 -3.13990 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000027 0.000004 NO Predicted change in Energy=-2.647853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728834 5.277938 7.316783 2 9 0 -1.125668 7.880280 3.771343 3 9 0 3.832348 9.717978 3.954472 4 8 0 3.138754 5.678180 4.877475 5 1 0 3.377178 5.429823 3.958315 6 7 0 5.322748 7.403094 0.970489 7 7 0 4.498338 5.999976 2.520866 8 7 0 4.998411 7.112437 3.111070 9 7 0 2.015981 7.547911 8.471431 10 7 0 -0.444521 9.372454 15.439520 11 6 0 4.713158 6.224590 1.238935 12 6 0 5.480128 7.934863 2.169665 13 6 0 4.933345 7.261411 4.555595 14 6 0 3.529275 6.988491 5.058575 15 6 0 2.380137 8.044999 4.919163 16 6 0 1.043544 7.521080 4.564344 17 6 0 0.089428 8.349141 4.105245 18 6 0 0.282120 9.779876 4.196154 19 6 0 1.557700 10.217340 4.183348 20 6 0 2.589022 9.396518 4.382462 21 6 0 3.037531 7.616470 6.290597 22 6 0 2.288283 6.928984 7.362204 23 6 0 1.086609 5.483355 8.893704 24 6 0 1.331601 6.744135 9.356561 25 6 0 0.942202 7.293468 10.668431 26 6 0 0.248397 6.521620 11.607177 27 6 0 -0.110399 7.050919 12.833821 28 6 0 0.222785 8.373314 13.143690 29 6 0 0.915683 9.154583 12.215067 30 6 0 1.269363 8.614576 10.990508 31 6 0 -0.146532 8.926226 14.413905 32 1 0 4.420088 5.514096 0.479352 33 1 0 5.925471 8.891648 2.398545 34 1 0 0.837039 6.467177 4.690615 35 1 0 -0.579619 10.399847 4.437253 36 1 0 3.644129 8.421714 6.691001 37 1 0 0.575981 4.668844 9.384841 38 1 0 -0.017469 5.495003 11.384228 39 1 0 -0.647666 6.444921 13.553933 40 1 0 1.173739 10.179437 12.455525 41 1 0 1.806002 9.213372 10.265721 42 1 0 5.276774 8.258785 4.810334 43 1 0 5.594748 6.525128 5.018739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243139 0.000000 3 F 5.953474 5.290803 0.000000 4 O 2.845749 4.925248 4.201544 0.000000 5 H 3.744250 5.129846 4.312246 0.981520 0.000000 6 N 7.596575 7.046599 4.060066 4.796843 4.075064 7 N 5.585008 6.060420 4.040087 2.739641 1.910062 8 N 5.634140 6.207245 2.976554 2.938640 2.485439 9 N 2.562897 5.663149 5.330225 4.203930 5.167917 10 N 9.352401 11.782907 12.260397 11.749226 12.726657 11 C 6.836854 6.576191 4.511510 4.002035 3.132335 12 C 6.901034 6.797418 3.013339 4.231653 3.727854 13 C 4.671960 6.140822 2.758308 2.414702 2.476512 14 C 3.356647 4.911288 2.959898 1.379209 1.913936 15 C 3.718790 3.692600 2.416279 2.485773 2.959132 16 C 3.616245 2.337382 3.602184 2.807888 3.191627 17 C 4.736446 1.344537 3.988220 4.126592 4.399240 18 C 5.665576 2.402249 3.558983 5.044646 5.344054 19 C 5.851956 3.582187 2.340037 4.856492 5.126545 20 C 5.129606 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873240 3.241226 2.400860 3.215016 22 C 1.743845 5.045226 4.666397 2.908898 3.875517 23 C 1.715031 6.072726 7.061666 4.514349 5.441290 24 C 2.543270 6.206743 6.654325 4.946137 5.920546 25 C 3.989323 7.224283 7.701197 6.400716 7.377529 26 C 4.705945 8.070583 9.034672 7.372546 8.335849 27 C 6.079798 9.156807 10.074785 8.703151 9.672939 28 C 6.767746 9.481682 9.963874 9.170438 10.148174 29 C 6.299427 8.779945 8.778484 8.418294 9.386519 30 C 4.984027 7.641446 7.569160 7.034644 8.002329 31 C 8.197326 10.738568 11.218650 10.596528 11.574141 32 H 7.351808 6.869603 5.485848 4.583910 3.632898 33 H 7.406735 7.254378 2.735853 4.923136 4.572845 34 H 3.017672 2.587304 4.481237 2.440352 2.839837 35 H 6.313050 2.662672 4.490376 6.026129 6.370775 36 H 3.734070 5.618587 3.033862 3.327350 4.060818 37 H 2.444776 6.687323 8.098554 5.282320 6.154102 38 H 4.431794 8.054419 9.373147 7.234164 8.165296 39 H 6.775813 9.898879 11.087519 9.497673 10.454935 40 H 7.123166 9.272994 8.919028 9.030473 9.980809 41 H 4.918315 7.249053 6.647749 6.580805 7.521117 42 H 5.268359 6.497232 2.224434 3.351889 3.512467 43 H 4.667094 6.968244 3.799080 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630794 6.149633 0.000000 10 N 15.700084 14.237173 13.664694 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201548 14.603328 13 C 3.608974 2.433222 1.453643 4.891510 12.322248 14 C 4.483402 2.890712 2.442641 3.774996 11.368305 15 C 4.966189 3.797463 3.315754 3.605318 10.973548 16 C 5.589392 4.292455 4.233198 4.026374 11.131549 17 C 6.173277 5.240928 5.159064 4.839128 11.392895 18 C 6.439094 5.905144 5.525942 5.125030 11.274187 19 C 5.693684 5.403458 4.756963 5.071837 11.464036 20 C 4.805056 4.318278 3.555083 4.523869 11.465666 21 C 5.794075 4.354066 3.769415 2.409212 9.945399 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247059 7.169027 2.303136 7.766413 24 C 9.310730 7.570253 7.251710 1.377638 6.860398 25 C 10.641959 8.983432 8.579004 2.458567 5.385952 26 C 11.818002 10.044659 9.751693 3.743064 4.826412 27 C 13.053037 11.344690 10.983424 4.878415 3.505829 28 C 13.233963 11.694335 11.182570 5.072164 2.591219 29 C 12.203708 10.805762 10.184389 4.219818 3.506383 30 C 10.876507 9.433835 8.845776 2.835659 4.827576 31 C 14.593095 13.098937 12.550472 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197469 33 H 2.149049 3.226986 2.129020 7.346407 14.521536 34 H 5.902276 4.281495 4.497592 4.105174 11.208122 35 H 7.472411 6.986920 6.609103 5.580795 11.050958 36 H 6.048108 4.897399 4.045267 2.565995 9.703482 37 H 10.040380 8.016917 8.055385 3.346183 7.734631 38 H 11.857685 9.960256 9.809194 4.102894 5.626935 39 H 13.960910 12.182278 11.890212 5.843238 3.488146 40 H 12.523116 11.279110 10.552414 4.848434 3.489157 41 H 10.101780 8.806666 8.111376 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953962 12.122420 43 H 4.151282 2.777998 2.083207 5.076882 12.376296 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722388 4.145094 2.695378 1.567214 0.000000 16 C 5.119111 5.058555 3.898469 2.589744 1.478807 17 C 5.840234 5.742625 4.984928 3.820047 2.449963 18 C 6.404631 5.876224 5.301486 4.368021 2.816774 19 C 5.879502 4.964883 4.502340 3.883117 2.436574 20 C 4.945184 3.923187 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580074 22 C 6.623489 6.177550 3.870906 2.617309 2.687447 23 C 8.502751 8.397952 6.064491 4.789600 4.902266 24 C 8.809126 8.383292 6.024070 4.833443 4.741538 25 C 10.211660 9.655733 7.300481 6.185180 5.973822 26 C 11.292597 10.882780 8.498285 7.339368 7.182933 27 C 12.585344 12.073093 9.696014 8.585195 8.356601 28 C 12.903629 12.176252 9.858047 8.844190 8.509101 29 C 11.978362 11.100990 8.853995 7.920745 7.523697 30 C 10.614373 9.797949 7.527544 6.552799 6.198344 31 C 14.300184 13.511607 11.214413 10.236629 9.864621 32 H 1.080583 3.137030 4.464561 4.892512 5.502617 33 H 3.150809 1.079886 2.880078 4.054568 4.431673 34 H 5.195887 5.483390 4.174776 2.766820 2.218762 35 H 7.461602 6.923773 6.344806 5.376468 3.812835 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267813 9.315380 7.002117 5.728812 5.881809 38 H 11.217758 11.003847 8.617482 7.404309 7.351739 39 H 13.433024 13.014274 10.620001 9.482268 9.289084 40 H 12.408876 11.374622 9.222712 8.393185 7.925148 41 H 9.943200 8.982199 6.796762 5.918964 5.502764 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892871 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639136 3.742176 4.081581 3.659907 2.647774 22 C 3.118970 4.178467 4.709155 4.631648 3.880468 23 C 4.785137 5.668901 6.416718 6.694773 6.158035 24 C 4.863329 5.629863 6.078399 6.235095 5.775630 25 C 6.109170 6.702021 6.964790 7.140320 6.829952 26 C 7.157701 7.722958 8.095717 8.395585 8.120349 27 C 8.362828 8.826854 9.067004 9.361595 9.176828 28 C 8.660550 9.039461 9.057612 9.245007 9.132641 29 C 7.824209 8.191499 8.068169 8.127124 8.013008 30 C 6.522446 6.990675 6.963893 6.999243 6.783745 31 C 10.020208 10.327496 10.262305 10.451587 10.408376 32 H 5.667116 6.319747 7.009585 6.635764 5.801748 33 H 5.513833 6.104633 5.988969 4.901062 3.914424 34 H 1.081342 2.107930 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478054 4.396283 4.401360 3.723679 2.718979 37 H 5.620592 6.454103 7.289134 7.668448 7.171264 38 H 7.193160 7.819279 8.373667 8.754101 8.428543 39 H 9.210375 9.666802 9.977697 10.339373 10.163855 40 H 8.327938 8.617012 8.316961 8.281170 8.233488 41 H 5.995906 6.453292 6.283532 6.169673 5.937962 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702905 4.228453 32 H 6.332616 7.343034 9.050655 9.479272 10.912342 33 H 5.011422 6.459032 8.787385 8.609846 9.786632 34 H 2.953469 3.075184 4.323904 4.700250 6.035570 35 H 4.926038 5.369087 6.841649 6.420015 7.126929 36 H 1.084759 2.125341 4.475127 3.907336 4.938958 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475678 6.206991 7.351031 43 H 3.057451 4.072792 6.035226 6.085974 7.359045 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452619 3.717733 32 H 11.926718 13.248398 13.644704 12.777364 11.402826 33 H 11.074525 12.194876 12.175691 11.024120 9.776397 34 H 6.941778 8.218892 8.687067 7.990351 6.669848 35 H 8.193538 9.051953 8.975118 8.017544 7.039253 36 H 6.269780 7.328697 7.303776 6.204581 4.915533 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631303 9.739451 9.746833 8.640118 7.374312 43 H 8.484750 9.690235 9.914061 8.977461 7.663991 31 32 33 34 35 31 C 0.000000 32 H 15.055512 0.000000 33 H 13.462515 4.166214 0.000000 34 H 10.077535 5.610824 6.084717 0.000000 35 H 10.094193 8.033220 6.981919 4.187721 0.000000 36 H 8.617825 6.902242 4.883701 3.962513 5.180004 37 H 6.628636 9.736496 9.759992 5.033677 7.658879 38 H 4.579181 11.773216 11.295939 6.817606 8.522557 39 H 2.673493 14.053229 13.177074 8.986837 9.937803 40 H 2.673744 13.256430 11.197331 8.613249 8.210696 41 H 4.593721 10.783836 8.886281 6.289855 6.408584 42 H 11.049267 5.198523 2.576441 4.789095 6.246653 43 H 11.269282 4.796671 3.546155 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633198 2.243272 0.000000 39 H 8.332290 4.693942 2.450941 0.000000 40 H 6.513230 6.336644 4.950816 4.297747 0.000000 41 H 4.096835 4.789742 4.289799 4.949459 2.475537 42 H 2.495793 7.477382 8.881643 10.716324 8.886661 43 H 3.193495 6.906276 8.548542 10.574672 9.391756 41 42 43 41 H 0.000000 42 H 6.535957 0.000000 43 H 7.008000 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200904 0.0637569 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3190633447 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000006 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1995 1918. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3178 1018. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001041 0.000000042 -0.000000474 2 9 0.000000713 0.000001938 -0.000000424 3 9 0.000001220 -0.000000179 0.000000706 4 8 -0.000000449 -0.000000083 -0.000000299 5 1 -0.000000447 0.000000035 -0.000000140 6 7 0.000000895 -0.000000150 0.000000291 7 7 0.000000093 -0.000000027 0.000000086 8 7 0.000000347 -0.000000459 0.000000290 9 7 -0.000000313 -0.000000216 -0.000000013 10 7 -0.000000567 -0.000000611 -0.000000329 11 6 0.000000270 -0.000000113 0.000000258 12 6 0.000000899 -0.000000598 0.000000805 13 6 0.000000207 -0.000000717 0.000000355 14 6 0.000000031 -0.000000172 0.000000093 15 6 0.000000699 0.000000351 0.000000051 16 6 0.000000249 0.000000951 -0.000000209 17 6 0.000000569 0.000001452 -0.000000269 18 6 0.000001370 0.000001171 0.000000131 19 6 0.000001565 0.000000745 0.000000386 20 6 0.000001197 0.000000390 0.000000339 21 6 0.000000168 -0.000000298 0.000000274 22 6 -0.000000336 -0.000000138 -0.000000107 23 6 -0.000001107 0.000000137 -0.000000586 24 6 -0.000000769 -0.000000125 -0.000000273 25 6 -0.000000698 -0.000000158 -0.000000250 26 6 -0.000001138 -0.000000070 -0.000000556 27 6 -0.000001142 -0.000000099 -0.000000412 28 6 -0.000000696 -0.000000408 -0.000000159 29 6 -0.000000217 -0.000000428 0.000000122 30 6 -0.000000245 -0.000000488 0.000000004 31 6 -0.000000677 -0.000000305 0.000000146 32 1 0.000000157 0.000000273 -0.000000068 33 1 0.000001242 -0.000000693 0.000000831 34 1 -0.000000124 0.000000857 -0.000000420 35 1 0.000001570 0.000001608 0.000000112 36 1 0.000000372 -0.000000541 0.000000381 37 1 -0.000001592 0.000000190 -0.000000804 38 1 -0.000001561 0.000000055 -0.000000728 39 1 -0.000001511 -0.000000075 -0.000000653 40 1 0.000000171 -0.000000620 0.000000314 41 1 0.000000136 -0.000000457 0.000000228 42 1 0.000000603 -0.000000894 0.000000623 43 1 -0.000000113 -0.000001075 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 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 0.000000272 RMS 0.000000043 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 27 117 DE= 1.32D-11 DEPred=-2.65D-11 R=-4.98D-01 Trust test=-4.98D-01 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00063 0.00185 0.00231 0.00353 0.00939 Eigenvalues --- 0.01214 0.01517 0.01568 0.01597 0.01823 Eigenvalues --- 0.01874 0.01958 0.01992 0.02038 0.02117 Eigenvalues --- 0.02135 0.02159 0.02173 0.02189 0.02217 Eigenvalues --- 0.02233 0.02238 0.02252 0.02309 0.02442 Eigenvalues --- 0.02456 0.02540 0.02589 0.02651 0.02861 Eigenvalues --- 0.03222 0.03870 0.04274 0.05304 0.05629 Eigenvalues --- 0.05814 0.05884 0.06623 0.06724 0.07517 Eigenvalues --- 0.07810 0.08585 0.09206 0.10195 0.12573 Eigenvalues --- 0.13061 0.14396 0.15765 0.15880 0.15948 Eigenvalues --- 0.15999 0.16007 0.16024 0.16036 0.16133 Eigenvalues --- 0.16673 0.17827 0.19705 0.20579 0.21291 Eigenvalues --- 0.21999 0.22444 0.22845 0.22903 0.23994 Eigenvalues --- 0.24272 0.24332 0.24429 0.24668 0.25003 Eigenvalues --- 0.25241 0.25910 0.26174 0.27250 0.28321 Eigenvalues --- 0.29387 0.29970 0.30967 0.31935 0.32425 Eigenvalues --- 0.33227 0.33882 0.34464 0.35039 0.35119 Eigenvalues --- 0.35318 0.35369 0.35425 0.35469 0.35481 Eigenvalues --- 0.35547 0.35638 0.35789 0.35862 0.35991 Eigenvalues --- 0.36023 0.36236 0.36959 0.40913 0.42492 Eigenvalues --- 0.42775 0.43753 0.44246 0.46067 0.46599 Eigenvalues --- 0.47006 0.48258 0.48534 0.49538 0.49885 Eigenvalues --- 0.51170 0.51717 0.52081 0.53081 0.53458 Eigenvalues --- 0.54845 0.56335 0.56800 0.59422 0.60618 Eigenvalues --- 0.65024 0.67974 1.38586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.86659334D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69897 0.30103 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 0.00000 -0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 -0.00000 0.00000 -0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 -0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10876 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 0.00000 -0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02772 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18530 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97487 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36107 0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31373 0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25823 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09335 0.00000 0.00001 0.00001 0.00001 -0.09334 D76 3.02132 0.00000 0.00001 0.00000 0.00001 3.02133 D77 1.24512 0.00000 0.00001 0.00000 0.00001 1.24514 D78 -1.92339 0.00000 0.00001 0.00000 0.00001 -1.92338 D79 -2.68967 0.00000 0.00001 0.00000 0.00001 -2.68966 D80 0.42499 0.00000 0.00001 0.00000 0.00001 0.42500 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 0.00000 -0.00000 0.00000 3.14028 D84 -0.00079 -0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13935 0.00000 0.00000 -0.00000 0.00000 -3.13935 D86 0.00224 0.00000 0.00000 -0.00000 0.00000 0.00224 D87 0.00170 0.00000 0.00000 -0.00000 0.00000 0.00170 D88 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13990 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D91 0.00021 -0.00000 0.00000 -0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 -0.00000 0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000055 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.001434D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728853 5.277930 7.316789 2 9 0 -1.125670 7.880292 3.771368 3 9 0 3.832353 9.717975 3.954471 4 8 0 3.138753 5.678178 4.877472 5 1 0 3.377174 5.429822 3.958311 6 7 0 5.322741 7.403094 0.970482 7 7 0 4.498328 5.999977 2.520858 8 7 0 4.998407 7.112435 3.111064 9 7 0 2.015986 7.547908 8.471431 10 7 0 -0.444547 9.372463 15.439506 11 6 0 4.713146 6.224592 1.238928 12 6 0 5.480126 7.934860 2.169659 13 6 0 4.933347 7.261405 4.555588 14 6 0 3.529278 6.988487 5.058573 15 6 0 2.380143 8.044998 4.919167 16 6 0 1.043546 7.521084 4.564354 17 6 0 0.089429 8.349149 4.105264 18 6 0 0.282127 9.779883 4.196175 19 6 0 1.557707 10.217343 4.183362 20 6 0 2.589029 9.396518 4.382468 21 6 0 3.037541 7.616466 6.290599 22 6 0 2.288293 6.928979 7.362206 23 6 0 1.086625 5.483348 8.893708 24 6 0 1.331608 6.744131 9.356562 25 6 0 0.942203 7.293467 10.668429 26 6 0 0.248403 6.521617 11.607177 27 6 0 -0.110399 7.050919 12.833818 28 6 0 0.222772 8.373318 13.143682 29 6 0 0.915666 9.154589 12.215057 30 6 0 1.269353 8.614579 10.990500 31 6 0 -0.146551 8.926233 14.413894 32 1 0 4.420071 5.514101 0.479343 33 1 0 5.925474 8.891643 2.398539 34 1 0 0.837040 6.467181 4.690624 35 1 0 -0.579609 10.399856 4.437282 36 1 0 3.644142 8.421707 6.691002 37 1 0 0.576000 4.668836 9.384847 38 1 0 -0.017454 5.494997 11.384232 39 1 0 -0.647663 6.444919 13.553932 40 1 0 1.173712 10.179446 12.455510 41 1 0 1.805988 9.213376 10.265712 42 1 0 5.276778 8.258779 4.810328 43 1 0 5.594750 6.525120 5.018729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243148 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744250 5.129849 4.312245 0.981520 0.000000 6 N 7.596576 7.046608 4.060065 4.796844 4.075065 7 N 5.585006 6.060422 4.040084 2.739640 1.910061 8 N 5.634138 6.207248 2.976552 2.938640 2.485440 9 N 2.562897 5.663133 5.330226 4.203931 5.167918 10 N 9.352401 11.782867 12.260395 11.749228 12.726658 11 C 6.836854 6.576197 4.511507 4.002035 3.132336 12 C 6.901034 6.797425 3.013339 4.231654 3.727854 13 C 4.671957 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718795 3.692600 2.416279 2.485773 2.959132 16 C 3.616253 2.337382 3.602184 2.807889 3.191628 17 C 4.736453 1.344537 3.988220 4.126593 4.399242 18 C 5.665582 2.402249 3.558983 5.044647 5.344055 19 C 5.851961 3.582187 2.340037 4.856492 5.126545 20 C 5.129611 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743845 5.045221 4.666399 2.908898 3.875517 23 C 1.715031 6.072722 7.061668 4.514349 5.441289 24 C 2.543270 6.206728 6.654326 4.946138 5.920546 25 C 3.989323 7.224259 7.701197 6.400717 7.377530 26 C 4.705945 8.070562 9.034673 7.372547 8.335849 27 C 6.079799 9.156781 10.074785 8.703152 9.672939 28 C 6.767746 9.481647 9.963873 9.170439 10.148175 29 C 6.299427 8.779907 8.778482 8.418295 9.386520 30 C 4.984027 7.641412 7.569158 7.034645 8.002329 31 C 8.197326 10.738530 11.218648 10.596529 11.574141 32 H 7.351809 6.869609 5.485844 4.583910 3.632899 33 H 7.406735 7.254386 2.735855 4.923137 4.572846 34 H 3.017679 2.587304 4.481237 2.440353 2.839838 35 H 6.313057 2.662673 4.490376 6.026129 6.370776 36 H 3.734069 5.618585 3.033865 3.327350 4.060818 37 H 2.444776 6.687321 8.098556 5.282320 6.154102 38 H 4.431795 8.054407 9.373148 7.234164 8.165296 39 H 6.775813 9.898855 11.087519 9.497673 10.454935 40 H 7.123166 9.272950 8.919024 9.030474 9.980810 41 H 4.918316 7.249016 6.647747 6.580807 7.521118 42 H 5.268356 6.497233 2.224435 3.351889 3.512467 43 H 4.667089 6.968245 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149635 0.000000 10 N 15.700086 14.237175 13.664698 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432670 12 C 1.321201 2.197962 1.339657 7.201550 14.603332 13 C 3.608974 2.433222 1.453643 4.891513 12.322255 14 C 4.483403 2.890711 2.442641 3.774997 11.368306 15 C 4.966190 3.797461 3.315753 3.605313 10.973539 16 C 5.589397 4.292455 4.233199 4.026364 11.131529 17 C 6.173284 5.240929 5.159066 4.839114 11.392864 18 C 6.439101 5.905144 5.525943 5.125016 11.274153 19 C 5.693688 5.403457 4.756963 5.071827 11.464014 20 C 4.805058 4.318276 3.555083 4.523865 11.465655 21 C 5.794076 4.354065 3.769415 2.409212 9.945399 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247058 7.169027 2.303136 7.766413 24 C 9.310731 7.570253 7.251711 1.377638 6.860398 25 C 10.641960 8.983432 8.579006 2.458567 5.385952 26 C 11.818003 10.044659 9.751695 3.743064 4.826412 27 C 13.053038 11.344690 10.983426 4.878415 3.505828 28 C 13.233964 11.694336 11.182573 5.072164 2.591219 29 C 12.203709 10.805764 10.184393 4.219818 3.506383 30 C 10.876508 9.433836 8.845779 2.835659 4.827576 31 C 14.593096 13.098938 12.550475 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197467 33 H 2.149049 3.226985 2.129020 7.346409 14.521541 34 H 5.902280 4.281495 4.497593 4.105165 11.208104 35 H 7.472418 6.986921 6.609104 5.580778 11.050915 36 H 6.048109 4.897398 4.045267 2.565998 9.703486 37 H 10.040381 8.016916 8.055384 3.346183 7.734631 38 H 11.857686 9.960256 9.809194 4.102894 5.626935 39 H 13.960911 12.182278 11.890213 5.843237 3.488145 40 H 12.523117 11.279111 10.552418 4.848434 3.489157 41 H 10.101781 8.806667 8.111380 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953965 12.122428 43 H 4.151281 2.777998 2.083207 5.076888 12.376310 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722388 4.145096 2.695377 1.567214 0.000000 16 C 5.119113 5.058559 3.898469 2.589745 1.478807 17 C 5.840238 5.742631 4.984929 3.820047 2.449963 18 C 6.404634 5.876230 5.301486 4.368021 2.816774 19 C 5.879503 4.964887 4.502340 3.883117 2.436574 20 C 4.945183 3.923189 3.175611 2.672040 1.469110 21 C 5.501304 4.801015 2.594303 1.467668 1.580075 22 C 6.623489 6.177551 3.870907 2.617309 2.687447 23 C 8.502751 8.397952 6.064490 4.789599 4.902266 24 C 8.809126 8.383293 6.024072 4.833443 4.741535 25 C 10.211660 9.655735 7.300485 6.185180 5.973816 26 C 11.292597 10.882782 8.498288 7.339368 7.182930 27 C 12.585344 12.073095 9.696018 8.585196 8.356596 28 C 12.903629 12.176255 9.858053 8.844191 8.509094 29 C 11.978361 11.100993 8.854002 7.920746 7.523688 30 C 10.614373 9.797952 7.527551 6.552800 6.198335 31 C 14.300184 13.511610 11.214419 10.236631 9.864613 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054569 4.431675 34 H 5.195889 5.483393 4.174777 2.766820 2.218763 35 H 7.461606 6.923779 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267813 9.315380 7.002116 5.728811 5.881810 38 H 11.217758 11.003848 8.617483 7.404309 7.351738 39 H 13.433024 13.014276 10.620005 9.482268 9.289080 40 H 12.408875 11.374625 9.222721 8.393187 7.925138 41 H 9.943200 8.982203 6.796769 5.918965 5.502754 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659907 2.647775 22 C 3.118967 4.178463 4.709151 4.631645 3.880467 23 C 4.785136 5.668899 6.416715 6.694773 6.158036 24 C 4.863321 5.629851 6.078387 6.235088 5.775627 25 C 6.109158 6.702002 6.964771 7.140307 6.829946 26 C 7.157691 7.722943 8.095701 8.395576 8.120345 27 C 8.362815 8.826834 9.066984 9.361581 9.176822 28 C 8.660533 9.039434 9.057583 9.244988 9.132632 29 C 7.824189 8.191468 8.068136 8.127101 8.012997 30 C 6.522428 6.990648 6.963864 6.999223 6.783735 31 C 10.020190 10.327467 10.262273 10.451566 10.408365 32 H 5.667118 6.319751 7.009588 6.635765 5.801747 33 H 5.513838 6.104640 5.988976 4.901067 3.914427 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396282 4.401357 3.723678 2.718979 37 H 5.620593 6.454103 7.289133 7.668449 7.171266 38 H 7.193156 7.819271 8.373658 8.754097 8.428542 39 H 9.210365 9.666784 9.977679 10.339362 10.163850 40 H 8.327915 8.616976 8.316922 8.281142 8.233475 41 H 5.995886 6.453261 6.283498 6.169649 5.937950 42 H 4.304062 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702905 4.228453 32 H 6.332616 7.343034 9.050655 9.479272 10.912341 33 H 5.011423 6.459034 8.787386 8.609848 9.786635 34 H 2.953469 3.075181 4.323903 4.700242 6.035558 35 H 4.926035 5.369081 6.841646 6.420000 7.126904 36 H 1.084759 2.125342 4.475127 3.907337 4.938960 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206993 7.351035 43 H 3.057451 4.072793 6.035225 6.085978 7.359053 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452619 3.717733 32 H 11.926718 13.248397 13.644703 12.777362 11.402825 33 H 11.074528 12.194879 12.175695 11.024125 9.776401 34 H 6.941769 8.218881 8.687051 7.990333 6.669831 35 H 8.193518 9.051926 8.975081 8.017501 7.039215 36 H 6.269782 7.328699 7.303779 6.204585 4.915538 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082522 42 H 8.631306 9.739456 9.746839 8.640126 7.374319 43 H 8.484756 9.690243 9.914072 8.977475 7.664003 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462519 4.166214 0.000000 34 H 10.077518 5.610826 6.084721 0.000000 35 H 10.094151 8.033224 6.981926 4.187721 0.000000 36 H 8.617828 6.902242 4.883702 3.962513 5.180000 37 H 6.628637 9.736496 9.759993 5.033677 7.658878 38 H 4.579181 11.773216 11.295940 6.817601 8.522546 39 H 2.673493 14.053228 13.177077 8.986827 9.937779 40 H 2.673744 13.256428 11.197336 8.613229 8.210646 41 H 4.593721 10.783834 8.886286 6.289837 6.408541 42 H 11.049275 5.198523 2.576441 4.789095 6.246651 43 H 11.269295 4.796672 3.546153 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633199 2.243272 0.000000 39 H 8.332292 4.693942 2.450941 0.000000 40 H 6.513235 6.336644 4.950816 4.297746 0.000000 41 H 4.096841 4.789742 4.289799 4.949459 2.475537 42 H 2.495792 7.477381 8.881644 10.716328 8.886671 43 H 3.193494 6.906274 8.548545 10.574678 9.391772 41 42 43 41 H 0.000000 42 H 6.535966 0.000000 43 H 7.008014 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200909 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3193803719 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000007 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1729. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3427 2653. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1729. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2747 1230. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001046 0.000000126 -0.000000522 2 9 0.000000590 0.000001926 -0.000000493 3 9 0.000001375 -0.000000129 0.000000665 4 8 -0.000000468 -0.000000031 -0.000000182 5 1 -0.000000424 0.000000048 -0.000000220 6 7 0.000000847 -0.000000215 0.000000504 7 7 0.000000052 -0.000000208 0.000000065 8 7 0.000000401 -0.000000456 0.000000368 9 7 -0.000000207 -0.000000256 -0.000000011 10 7 -0.000000570 -0.000000531 -0.000000113 11 6 0.000000366 0.000000015 0.000000137 12 6 0.000000880 -0.000000453 0.000000529 13 6 0.000000223 -0.000000712 0.000000390 14 6 0.000000063 -0.000000181 0.000000125 15 6 0.000000420 0.000000230 0.000000141 16 6 0.000000363 0.000000895 -0.000000164 17 6 0.000000826 0.000001372 -0.000000173 18 6 0.000001318 0.000001290 0.000000086 19 6 0.000001472 0.000000771 0.000000369 20 6 0.000001177 0.000000257 0.000000447 21 6 0.000000086 -0.000000244 0.000000126 22 6 -0.000000344 -0.000000129 -0.000000114 23 6 -0.000001214 0.000000087 -0.000000562 24 6 -0.000000730 -0.000000094 -0.000000273 25 6 -0.000000728 -0.000000190 -0.000000245 26 6 -0.000001183 -0.000000068 -0.000000537 27 6 -0.000001188 -0.000000275 -0.000000498 28 6 -0.000000628 -0.000000383 -0.000000230 29 6 -0.000000115 -0.000000416 0.000000012 30 6 -0.000000222 -0.000000412 0.000000029 31 6 -0.000000721 -0.000000338 0.000000089 32 1 0.000000177 0.000000252 -0.000000014 33 1 0.000001242 -0.000000715 0.000000840 34 1 -0.000000106 0.000000989 -0.000000420 35 1 0.000001554 0.000001591 0.000000067 36 1 0.000000371 -0.000000572 0.000000383 37 1 -0.000001606 0.000000197 -0.000000793 38 1 -0.000001590 0.000000088 -0.000000734 39 1 -0.000001538 -0.000000067 -0.000000640 40 1 0.000000211 -0.000000612 0.000000348 41 1 0.000000141 -0.000000479 0.000000259 42 1 0.000000611 -0.000000894 0.000000616 43 1 -0.000000139 -0.000001068 0.000000344 ------------------------------------------------------------------- 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 0.000000194 RMS 0.000000043 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 27 118 DE= -2.09D-11 DEPred=-7.00D-12 R= 2.99D+00 Trust test= 2.99D+00 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00064 0.00215 0.00304 0.00423 0.00954 Eigenvalues --- 0.01180 0.01493 0.01541 0.01594 0.01824 Eigenvalues --- 0.01875 0.01960 0.01990 0.02044 0.02117 Eigenvalues --- 0.02139 0.02168 0.02177 0.02189 0.02217 Eigenvalues --- 0.02233 0.02240 0.02256 0.02314 0.02428 Eigenvalues --- 0.02455 0.02541 0.02595 0.02653 0.02876 Eigenvalues --- 0.03239 0.03903 0.04262 0.05326 0.05628 Eigenvalues --- 0.05806 0.05889 0.06640 0.06731 0.07506 Eigenvalues --- 0.07788 0.08580 0.09172 0.10040 0.12466 Eigenvalues --- 0.12939 0.14337 0.15652 0.15880 0.15946 Eigenvalues --- 0.15999 0.16007 0.16024 0.16029 0.16123 Eigenvalues --- 0.16574 0.17844 0.19590 0.20591 0.21303 Eigenvalues --- 0.21969 0.22330 0.22840 0.22907 0.23971 Eigenvalues --- 0.24225 0.24345 0.24380 0.24650 0.25001 Eigenvalues --- 0.25241 0.25898 0.26185 0.26987 0.28234 Eigenvalues --- 0.29227 0.29974 0.30799 0.31886 0.32465 Eigenvalues --- 0.33231 0.33857 0.34427 0.35026 0.35120 Eigenvalues --- 0.35318 0.35369 0.35422 0.35456 0.35477 Eigenvalues --- 0.35539 0.35630 0.35772 0.35860 0.35990 Eigenvalues --- 0.36015 0.36236 0.36972 0.40878 0.42367 Eigenvalues --- 0.42774 0.43332 0.44514 0.46068 0.46578 Eigenvalues --- 0.47007 0.48253 0.48479 0.49215 0.49883 Eigenvalues --- 0.51129 0.51450 0.52089 0.53022 0.53451 Eigenvalues --- 0.54707 0.56299 0.56824 0.59363 0.60594 Eigenvalues --- 0.65043 0.67963 1.38048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-4.54338565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57715 0.42285 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29539 -0.00000 -0.00000 0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 -0.00000 0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 -0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 -0.00000 0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 0.00000 1.96128 A19 1.87404 0.00000 -0.00000 0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08084 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 -0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 0.00000 2.09387 A68 2.09394 0.00000 -0.00000 0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 -0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00001 -3.02773 D22 1.18530 -0.00000 -0.00000 -0.00000 -0.00001 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00001 -0.00001 2.25164 D24 0.09529 -0.00000 -0.00000 -0.00001 -0.00001 0.09529 D25 -1.97487 -0.00000 -0.00000 -0.00001 -0.00001 -1.97488 D26 -0.00793 0.00000 -0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D30 1.14929 -0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 -0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36107 D46 0.21177 -0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 -0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 -0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84762 0.00000 -0.00000 0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 -0.00000 -0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09334 -0.00000 -0.00001 -0.00001 -0.00002 -0.09335 D76 3.02133 -0.00000 -0.00000 -0.00001 -0.00002 3.02131 D77 1.24514 -0.00000 -0.00000 -0.00001 -0.00001 1.24512 D78 -1.92338 -0.00000 -0.00000 -0.00001 -0.00001 -1.92340 D79 -2.68966 -0.00000 -0.00000 -0.00001 -0.00001 -2.68968 D80 0.42500 -0.00000 -0.00000 -0.00001 -0.00001 0.42499 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 0.00000 -0.00000 3.14028 D84 -0.00079 0.00000 -0.00000 0.00000 0.00000 -0.00079 D85 -3.13935 -0.00000 -0.00000 0.00000 0.00000 -3.13934 D86 0.00224 -0.00000 -0.00000 0.00000 0.00000 0.00224 D87 0.00170 -0.00000 -0.00000 0.00000 0.00000 0.00170 D88 -3.13990 -0.00000 -0.00000 0.00000 0.00000 -3.13990 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D91 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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=-1.094506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728827 5.277940 7.316780 2 9 0 -1.125667 7.880281 3.771335 3 9 0 3.832349 9.717979 3.954474 4 8 0 3.138752 5.678181 4.877475 5 1 0 3.377179 5.429822 3.958316 6 7 0 5.322750 7.403092 0.970491 7 7 0 4.498343 5.999973 2.520869 8 7 0 4.998412 7.112436 3.111073 9 7 0 2.015979 7.547911 8.471431 10 7 0 -0.444513 9.372452 15.439525 11 6 0 4.713163 6.224587 1.238938 12 6 0 5.480126 7.934863 2.169667 13 6 0 4.933344 7.261411 4.555597 14 6 0 3.529273 6.988491 5.058575 15 6 0 2.380136 8.044999 4.919161 16 6 0 1.043543 7.521081 4.564340 17 6 0 0.089428 8.349142 4.105239 18 6 0 0.282121 9.779876 4.196150 19 6 0 1.557700 10.217341 4.183346 20 6 0 2.589022 9.396519 4.382461 21 6 0 3.037528 7.616471 6.290597 22 6 0 2.288279 6.928985 7.362202 23 6 0 1.086603 5.483357 8.893702 24 6 0 1.331598 6.744136 9.356560 25 6 0 0.942201 7.293468 10.668432 26 6 0 0.248400 6.521618 11.607179 27 6 0 -0.110393 7.050917 12.833824 28 6 0 0.222789 8.373312 13.143692 29 6 0 0.915683 9.154583 12.215068 30 6 0 1.269361 8.614577 10.990507 31 6 0 -0.146525 8.926224 14.413909 32 1 0 4.420096 5.514091 0.479355 33 1 0 5.925466 8.891650 2.398546 34 1 0 0.837039 6.467177 4.690610 35 1 0 -0.579619 10.399848 4.437247 36 1 0 3.644125 8.421715 6.691001 37 1 0 0.575973 4.668847 9.384838 38 1 0 -0.017464 5.495001 11.384231 39 1 0 -0.647657 6.444918 13.553937 40 1 0 1.173737 10.179438 12.455525 41 1 0 1.805996 9.213373 10.265719 42 1 0 5.276772 8.258786 4.810336 43 1 0 5.594747 6.525128 5.018743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243138 0.000000 3 F 5.953474 5.290803 0.000000 4 O 2.845750 4.925248 4.201544 0.000000 5 H 3.744251 5.129848 4.312248 0.981520 0.000000 6 N 7.596574 7.046596 4.060068 4.796842 4.075063 7 N 5.585009 6.060422 4.040091 2.739641 1.910062 8 N 5.634140 6.207244 2.976555 2.938639 2.485439 9 N 2.562897 5.663154 5.330224 4.203930 5.167917 10 N 9.352401 11.782919 12.260396 11.749226 12.726657 11 C 6.836854 6.576192 4.511514 4.002035 3.132335 12 C 6.901034 6.797414 3.013339 4.231652 3.727853 13 C 4.671961 6.140821 2.758308 2.414702 2.476512 14 C 3.356648 4.911288 2.959898 1.379209 1.913936 15 C 3.718790 3.692600 2.416279 2.485772 2.959133 16 C 3.616244 2.337382 3.602184 2.807888 3.191628 17 C 4.736444 1.344537 3.988221 4.126592 4.399241 18 C 5.665573 2.402249 3.558983 5.044646 5.344055 19 C 5.851954 3.582187 2.340037 4.856492 5.126546 20 C 5.129605 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873240 3.241226 2.400860 3.215016 22 C 1.743845 5.045227 4.666396 2.908898 3.875517 23 C 1.715031 6.072728 7.061665 4.514349 5.441290 24 C 2.543270 6.206748 6.654325 4.946137 5.920546 25 C 3.989323 7.224290 7.701197 6.400716 7.377529 26 C 4.705945 8.070593 9.034672 7.372546 8.335849 27 C 6.079799 9.156819 10.074785 8.703151 9.672939 28 C 6.767746 9.481692 9.963874 9.170438 10.148174 29 C 6.299427 8.779953 8.778483 8.418294 9.386519 30 C 4.984027 7.641452 7.569159 7.034643 8.002329 31 C 8.197326 10.738580 11.218649 10.596528 11.574141 32 H 7.351808 6.869606 5.485852 4.583910 3.632899 33 H 7.406734 7.254371 2.735850 4.923134 4.572844 34 H 3.017671 2.587304 4.481237 2.440352 2.839837 35 H 6.313047 2.662673 4.490376 6.026129 6.370776 36 H 3.734071 5.618587 3.033860 3.327350 4.060818 37 H 2.444776 6.687324 8.098554 5.282321 6.154102 38 H 4.431795 8.054431 9.373147 7.234164 8.165296 39 H 6.775813 9.898892 11.087519 9.497672 10.454935 40 H 7.123166 9.273000 8.919026 9.030472 9.980809 41 H 4.918315 7.249055 6.647747 6.580805 7.521117 42 H 5.268360 6.497232 2.224433 3.351889 3.512467 43 H 4.667097 6.968244 3.799080 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630794 6.149633 0.000000 10 N 15.700084 14.237173 13.664693 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201547 14.603326 13 C 3.608974 2.433222 1.453643 4.891509 12.322245 14 C 4.483401 2.890713 2.442641 3.774996 11.368305 15 C 4.966187 3.797465 3.315754 3.605319 10.973551 16 C 5.589390 4.292457 4.233198 4.026377 11.131556 17 C 6.173274 5.240931 5.159063 4.839132 11.392905 18 C 6.439093 5.905148 5.525942 5.125033 11.274195 19 C 5.693683 5.403462 4.756963 5.071839 11.464042 20 C 4.805056 4.318282 3.555084 4.523870 11.465669 21 C 5.794074 4.354067 3.769415 2.409212 9.945399 22 C 7.091317 5.402403 5.044857 1.299078 8.870277 23 C 9.187361 7.247059 7.169027 2.303136 7.766413 24 C 9.310729 7.570253 7.251709 1.377638 6.860398 25 C 10.641958 8.983432 8.579003 2.458567 5.385952 26 C 11.818001 10.044659 9.751692 3.743064 4.826412 27 C 13.053036 11.344690 10.983422 4.878415 3.505829 28 C 13.233962 11.694336 11.182569 5.072164 2.591219 29 C 12.203707 10.805763 10.184388 4.219818 3.506383 30 C 10.876506 9.433836 8.845775 2.835658 4.827576 31 C 14.593094 13.098937 12.550471 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590081 16.197471 33 H 2.149049 3.226985 2.129020 7.346404 14.521533 34 H 5.902273 4.281496 4.497591 4.105179 11.208129 35 H 7.472409 6.986924 6.609103 5.580798 11.050968 36 H 6.048108 4.897400 4.045267 2.565994 9.703480 37 H 10.040380 8.016917 8.055385 3.346183 7.734632 38 H 11.857684 9.960256 9.809193 4.102894 5.626935 39 H 13.960909 12.182278 11.890210 5.843237 3.488146 40 H 12.523115 11.279110 10.552413 4.848433 3.489157 41 H 10.101779 8.806666 8.111376 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953961 12.122418 43 H 4.151282 2.777996 2.083207 5.076881 12.376292 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612096 1.516208 0.000000 15 C 4.722389 4.145092 2.695377 1.567214 0.000000 16 C 5.119112 5.058552 3.898469 2.589745 1.478807 17 C 5.840235 5.742622 4.984928 3.820047 2.449963 18 C 6.404633 5.876221 5.301486 4.368021 2.816774 19 C 5.879504 4.964880 4.502340 3.883117 2.436574 20 C 4.945186 3.923185 3.175611 2.672040 1.469110 21 C 5.501304 4.801013 2.594304 1.467668 1.580075 22 C 6.623489 6.177549 3.870906 2.617309 2.687448 23 C 8.502751 8.397951 6.064491 4.789600 4.902266 24 C 8.809126 8.383291 6.024069 4.833442 4.741539 25 C 10.211661 9.655732 7.300480 6.185179 5.973824 26 C 11.292598 10.882778 8.498283 7.339367 7.182936 27 C 12.585345 12.073091 9.696012 8.585195 8.356604 28 C 12.903630 12.176250 9.858045 8.844190 8.509104 29 C 11.978362 11.100988 8.853993 7.920744 7.523699 30 C 10.614373 9.797948 7.527543 6.552799 6.198345 31 C 14.300184 13.511605 11.214410 10.236629 9.864624 32 H 1.080583 3.137030 4.464560 4.892513 5.502619 33 H 3.150809 1.079886 2.880078 4.054566 4.431668 34 H 5.195886 5.483386 4.174776 2.766820 2.218763 35 H 7.461604 6.923770 6.344806 5.376467 3.812834 36 H 5.974546 4.904119 2.751062 2.175347 2.208846 37 H 9.267813 9.315379 7.002117 5.728812 5.881809 38 H 11.217758 11.003846 8.617480 7.404308 7.351742 39 H 13.433025 13.014272 10.619999 9.482268 9.289088 40 H 12.408876 11.374620 9.222710 8.393185 7.925150 41 H 9.943200 8.982198 6.796761 5.918963 5.502764 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180837 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639136 3.742177 4.081581 3.659907 2.647774 22 C 3.118971 4.178469 4.709155 4.631648 3.880468 23 C 4.785139 5.668902 6.416718 6.694773 6.158035 24 C 4.863332 5.629867 6.078401 6.235096 5.775631 25 C 6.109175 6.702027 6.964795 7.140323 6.829953 26 C 7.157707 7.722966 8.095723 8.395590 8.120352 27 C 8.362834 8.826863 9.067012 9.361600 9.176831 28 C 8.660556 9.039469 9.057619 9.245012 9.132644 29 C 7.824213 8.191504 8.068174 8.127127 8.013009 30 C 6.522450 6.990680 6.963897 6.999245 6.783746 31 C 10.020215 10.327505 10.262313 10.451593 10.408378 32 H 5.667118 6.319750 7.009589 6.635768 5.801752 33 H 5.513828 6.104626 5.988963 4.901056 3.914419 34 H 1.081342 2.107930 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478054 4.396283 4.401359 3.723678 2.718978 37 H 5.620593 6.454104 7.289133 7.668448 7.171264 38 H 7.193167 7.819288 8.373674 8.754107 8.428546 39 H 9.210383 9.666812 9.977706 10.339379 10.163858 40 H 8.327942 8.617017 8.316965 8.281172 8.233489 41 H 5.995908 6.453294 6.283533 6.169673 5.937962 42 H 4.304062 5.235825 5.257137 4.249771 2.949833 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702906 4.228453 32 H 6.332617 7.343035 9.050655 9.479273 10.912343 33 H 5.011420 6.459030 8.787383 8.609844 9.786630 34 H 2.953470 3.075186 4.323906 4.700254 6.035575 35 H 4.926037 5.369087 6.841649 6.420017 7.126934 36 H 1.084759 2.125341 4.475127 3.907335 4.938956 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475678 6.206990 7.351029 43 H 3.057451 4.072792 6.035226 6.085973 7.359043 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248399 13.644705 12.777365 11.402827 33 H 11.074523 12.194873 12.175688 11.024117 9.776394 34 H 6.941786 8.218900 8.687074 7.990357 6.669852 35 H 8.193546 9.051962 8.975126 8.017550 7.039257 36 H 6.269779 7.328695 7.303774 6.204579 4.915532 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631301 9.739449 9.746830 8.640116 7.374310 43 H 8.484747 9.690231 9.914057 8.977458 7.663989 31 32 33 34 35 31 C 0.000000 32 H 15.055514 0.000000 33 H 13.462512 4.166214 0.000000 34 H 10.077542 5.610824 6.084712 0.000000 35 H 10.094202 8.033224 6.981912 4.187721 0.000000 36 H 8.617823 6.902243 4.883700 3.962514 5.180003 37 H 6.628637 9.736496 9.759991 5.033679 7.658878 38 H 4.579181 11.773217 11.295936 6.817614 8.522565 39 H 2.673493 14.053230 13.177071 8.986846 9.937814 40 H 2.673744 13.256431 11.197327 8.613254 8.210701 41 H 4.593721 10.783836 8.886278 6.289858 6.408585 42 H 11.049265 5.198523 2.576441 4.789095 6.246652 43 H 11.269277 4.796670 3.546157 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633197 2.243273 0.000000 39 H 8.332288 4.693942 2.450941 0.000000 40 H 6.513228 6.336644 4.950816 4.297747 0.000000 41 H 4.096834 4.789742 4.289798 4.949459 2.475537 42 H 2.495793 7.477382 8.881641 10.716322 8.886659 43 H 3.193495 6.906277 8.548539 10.574667 9.391753 41 42 43 41 H 0.000000 42 H 6.535957 0.000000 43 H 7.007999 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200902 0.0637569 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3189397626 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000015 0.000008 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2855 1784. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000965 0.000000068 -0.000000473 2 9 0.000000600 0.000001941 -0.000000438 3 9 0.000001344 -0.000000150 0.000000626 4 8 -0.000000473 -0.000000042 -0.000000199 5 1 -0.000000432 0.000000034 -0.000000217 6 7 0.000000876 -0.000000202 0.000000408 7 7 -0.000000005 -0.000000080 0.000000079 8 7 0.000000383 -0.000000482 0.000000321 9 7 -0.000000349 -0.000000209 -0.000000043 10 7 -0.000000653 -0.000000499 -0.000000126 11 6 0.000000273 -0.000000021 0.000000159 12 6 0.000000967 -0.000000533 0.000000710 13 6 0.000000273 -0.000000711 0.000000390 14 6 0.000000040 -0.000000204 0.000000059 15 6 0.000000524 0.000000250 0.000000105 16 6 0.000000351 0.000000872 -0.000000206 17 6 0.000000765 0.000001405 -0.000000187 18 6 0.000001341 0.000001272 0.000000141 19 6 0.000001489 0.000000755 0.000000400 20 6 0.000001151 0.000000340 0.000000361 21 6 0.000000107 -0.000000261 0.000000168 22 6 -0.000000348 -0.000000132 -0.000000084 23 6 -0.000001140 0.000000073 -0.000000534 24 6 -0.000000736 -0.000000106 -0.000000320 25 6 -0.000000702 -0.000000197 -0.000000245 26 6 -0.000001168 -0.000000085 -0.000000465 27 6 -0.000001133 -0.000000091 -0.000000450 28 6 -0.000000697 -0.000000337 -0.000000137 29 6 -0.000000258 -0.000000501 0.000000131 30 6 -0.000000222 -0.000000372 0.000000062 31 6 -0.000000575 -0.000000473 -0.000000177 32 1 0.000000138 0.000000276 -0.000000045 33 1 0.000001265 -0.000000723 0.000000820 34 1 -0.000000111 0.000000968 -0.000000413 35 1 0.000001563 0.000001595 0.000000115 36 1 0.000000399 -0.000000563 0.000000387 37 1 -0.000001590 0.000000190 -0.000000793 38 1 -0.000001556 0.000000057 -0.000000729 39 1 -0.000001517 -0.000000074 -0.000000664 40 1 0.000000170 -0.000000616 0.000000304 41 1 0.000000136 -0.000000469 0.000000239 42 1 0.000000609 -0.000000902 0.000000617 43 1 -0.000000135 -0.000001062 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001941 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 0.000000252 RMS 0.000000063 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 27 119 DE= 3.87D-11 DEPred=-1.09D-11 R=-3.53D+00 Trust test=-3.53D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00058 0.00199 0.00223 0.00411 0.00947 Eigenvalues --- 0.01206 0.01531 0.01574 0.01613 0.01823 Eigenvalues --- 0.01873 0.01962 0.01993 0.02036 0.02117 Eigenvalues --- 0.02137 0.02169 0.02176 0.02190 0.02217 Eigenvalues --- 0.02232 0.02239 0.02250 0.02307 0.02441 Eigenvalues --- 0.02458 0.02540 0.02592 0.02650 0.02909 Eigenvalues --- 0.03190 0.03884 0.04324 0.05335 0.05634 Eigenvalues --- 0.05820 0.05888 0.06631 0.06715 0.07514 Eigenvalues --- 0.07832 0.08596 0.09197 0.10216 0.12610 Eigenvalues --- 0.13150 0.14403 0.15783 0.15882 0.15950 Eigenvalues --- 0.15998 0.16007 0.16024 0.16034 0.16136 Eigenvalues --- 0.16674 0.17839 0.19798 0.20584 0.21297 Eigenvalues --- 0.22010 0.22593 0.22865 0.22911 0.24003 Eigenvalues --- 0.24272 0.24338 0.24433 0.24669 0.25004 Eigenvalues --- 0.25256 0.25907 0.26183 0.27357 0.28342 Eigenvalues --- 0.29421 0.29967 0.31126 0.31931 0.32495 Eigenvalues --- 0.33227 0.33880 0.34465 0.35039 0.35119 Eigenvalues --- 0.35311 0.35369 0.35428 0.35469 0.35481 Eigenvalues --- 0.35543 0.35635 0.35789 0.35862 0.35991 Eigenvalues --- 0.36031 0.36234 0.36971 0.40946 0.42546 Eigenvalues --- 0.42775 0.43623 0.44746 0.46068 0.46574 Eigenvalues --- 0.47006 0.48262 0.48571 0.49576 0.49916 Eigenvalues --- 0.51159 0.51728 0.52070 0.53149 0.53606 Eigenvalues --- 0.54808 0.56310 0.56912 0.59445 0.60625 Eigenvalues --- 0.65046 0.67961 1.38333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.08212514D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44113 0.55887 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 -0.00000 0.00000 -0.00000 1.94635 A29 2.08084 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 -0.00000 0.00000 2.11431 A43 2.10718 -0.00000 -0.00000 0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 -0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 -0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 -0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00001 1.18530 D23 2.25164 0.00000 0.00000 0.00000 0.00001 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00001 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00001 -1.97487 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 0.00000 0.00000 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54578 0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36107 0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31372 0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09335 0.00000 0.00001 0.00001 0.00001 -0.09334 D76 3.02131 0.00000 0.00001 0.00001 0.00001 3.02133 D77 1.24512 0.00000 0.00001 0.00001 0.00001 1.24513 D78 -1.92340 0.00000 0.00001 0.00000 0.00001 -1.92338 D79 -2.68968 0.00000 0.00001 0.00000 0.00001 -2.68966 D80 0.42499 0.00000 0.00001 0.00000 0.00001 0.42500 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13934 0.00000 -0.00000 -0.00000 -0.00001 -3.13935 D86 0.00224 0.00000 -0.00000 -0.00000 -0.00001 0.00224 D87 0.00170 0.00000 -0.00000 -0.00000 -0.00001 0.00170 D88 -3.13990 0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D91 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D96 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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=-1.741394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728852 5.277931 7.316789 2 9 0 -1.125670 7.880288 3.771365 3 9 0 3.832351 9.717976 3.954471 4 8 0 3.138754 5.678178 4.877472 5 1 0 3.377175 5.429822 3.958311 6 7 0 5.322742 7.403095 0.970482 7 7 0 4.498330 5.999978 2.520859 8 7 0 4.998407 7.112436 3.111064 9 7 0 2.015986 7.547908 8.471431 10 7 0 -0.444544 9.372462 15.439508 11 6 0 4.713147 6.224593 1.238928 12 6 0 5.480126 7.934861 2.169659 13 6 0 4.933347 7.261407 4.555589 14 6 0 3.529278 6.988488 5.058573 15 6 0 2.380142 8.044998 4.919167 16 6 0 1.043546 7.521083 4.564353 17 6 0 0.089429 8.349146 4.105262 18 6 0 0.282125 9.779880 4.196173 19 6 0 1.557705 10.217342 4.183361 20 6 0 2.589027 9.396518 4.382468 21 6 0 3.037540 7.616466 6.290599 22 6 0 2.288292 6.928979 7.362205 23 6 0 1.086624 5.483349 8.893708 24 6 0 1.331608 6.744131 9.356562 25 6 0 0.942203 7.293467 10.668429 26 6 0 0.248399 6.521618 11.607176 27 6 0 -0.110402 7.050920 12.833817 28 6 0 0.222774 8.373317 13.143683 29 6 0 0.915671 9.154587 12.215059 30 6 0 1.269357 8.614578 10.990502 31 6 0 -0.146549 8.926232 14.413895 32 1 0 4.420073 5.514101 0.479344 33 1 0 5.925473 8.891644 2.398540 34 1 0 0.837040 6.467179 4.690623 35 1 0 -0.579612 10.399853 4.437278 36 1 0 3.644141 8.421708 6.691001 37 1 0 0.575999 4.668837 9.384846 38 1 0 -0.017461 5.494999 11.384229 39 1 0 -0.647668 6.444922 13.553929 40 1 0 1.173721 10.179443 12.455514 41 1 0 1.805994 9.213374 10.265715 42 1 0 5.276777 8.258780 4.810329 43 1 0 5.594750 6.525122 5.018730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243147 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845749 4.925248 4.201544 0.000000 5 H 3.744250 5.129849 4.312246 0.981520 0.000000 6 N 7.596576 7.046607 4.060065 4.796844 4.075065 7 N 5.585007 6.060421 4.040084 2.739640 1.910062 8 N 5.634138 6.207247 2.976552 2.938640 2.485440 9 N 2.562897 5.663134 5.330225 4.203931 5.167918 10 N 9.352401 11.782872 12.260394 11.749228 12.726658 11 C 6.836854 6.576196 4.511508 4.002035 3.132336 12 C 6.901034 6.797424 3.013339 4.231654 3.727855 13 C 4.671957 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718794 3.692600 2.416279 2.485773 2.959132 16 C 3.616252 2.337382 3.602184 2.807889 3.191628 17 C 4.736452 1.344537 3.988220 4.126592 4.399241 18 C 5.665581 2.402249 3.558983 5.044646 5.344055 19 C 5.851961 3.582187 2.340037 4.856492 5.126545 20 C 5.129610 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241228 2.400861 3.215016 22 C 1.743846 5.045221 4.666398 2.908898 3.875517 23 C 1.715031 6.072722 7.061667 4.514349 5.441290 24 C 2.543270 6.206729 6.654326 4.946138 5.920546 25 C 3.989323 7.224261 7.701197 6.400717 7.377530 26 C 4.705945 8.070562 9.034672 7.372547 8.335849 27 C 6.079799 9.156782 10.074784 8.703152 9.672939 28 C 6.767746 9.481651 9.963873 9.170439 10.148175 29 C 6.299427 8.779913 8.778482 8.418295 9.386520 30 C 4.984027 7.641418 7.569158 7.034644 8.002329 31 C 8.197326 10.738534 11.218648 10.596529 11.574142 32 H 7.351809 6.869608 5.485845 4.583911 3.632899 33 H 7.406735 7.254385 2.735855 4.923136 4.572846 34 H 3.017679 2.587304 4.481237 2.440352 2.839837 35 H 6.313056 2.662673 4.490376 6.026129 6.370776 36 H 3.734069 5.618585 3.033864 3.327350 4.060819 37 H 2.444776 6.687321 8.098556 5.282320 6.154102 38 H 4.431795 8.054404 9.373147 7.234164 8.165296 39 H 6.775813 9.898855 11.087518 9.497673 10.454935 40 H 7.123166 9.272958 8.919024 9.030474 9.980810 41 H 4.918315 7.249024 6.647747 6.580806 7.521118 42 H 5.268356 6.497233 2.224435 3.351889 3.512467 43 H 4.667090 6.968245 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149634 0.000000 10 N 15.700086 14.237175 13.664697 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197962 1.339657 7.201550 14.603331 13 C 3.608974 2.433222 1.453643 4.891513 12.322254 14 C 4.483403 2.890711 2.442641 3.774997 11.368306 15 C 4.966190 3.797460 3.315753 3.605314 10.973540 16 C 5.589396 4.292454 4.233199 4.026365 11.131532 17 C 6.173283 5.240929 5.159065 4.839115 11.392868 18 C 6.439100 5.905144 5.525942 5.125017 11.274157 19 C 5.693687 5.403457 4.756963 5.071828 11.464016 20 C 4.805057 4.318276 3.555082 4.523865 11.465656 21 C 5.794076 4.354065 3.769415 2.409212 9.945399 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247058 7.169027 2.303136 7.766413 24 C 9.310731 7.570253 7.251711 1.377638 6.860398 25 C 10.641960 8.983432 8.579005 2.458567 5.385952 26 C 11.818003 10.044659 9.751695 3.743064 4.826412 27 C 13.053038 11.344690 10.983426 4.878415 3.505828 28 C 13.233964 11.694336 11.182573 5.072164 2.591219 29 C 12.203709 10.805763 10.184392 4.219818 3.506383 30 C 10.876508 9.433836 8.845778 2.835659 4.827576 31 C 14.593096 13.098938 12.550475 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197468 33 H 2.149049 3.226985 2.129020 7.346409 14.521541 34 H 5.902280 4.281494 4.497592 4.105166 11.208106 35 H 7.472417 6.986920 6.609104 5.580779 11.050920 36 H 6.048108 4.897398 4.045267 2.565997 9.703486 37 H 10.040381 8.016916 8.055384 3.346183 7.734632 38 H 11.857686 9.960256 9.809194 4.102894 5.626935 39 H 13.960911 12.182279 11.890213 5.843237 3.488145 40 H 12.523116 11.279110 10.552417 4.848434 3.489157 41 H 10.101781 8.806667 8.111379 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953965 12.122427 43 H 4.151281 2.777998 2.083207 5.076888 12.376309 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722387 4.145096 2.695377 1.567214 0.000000 16 C 5.119113 5.058559 3.898469 2.589744 1.478807 17 C 5.840237 5.742630 4.984929 3.820047 2.449963 18 C 6.404633 5.876229 5.301486 4.368021 2.816774 19 C 5.879502 4.964886 4.502340 3.883117 2.436574 20 C 4.945183 3.923189 3.175611 2.672040 1.469110 21 C 5.501304 4.801015 2.594303 1.467668 1.580075 22 C 6.623489 6.177551 3.870907 2.617309 2.687447 23 C 8.502751 8.397952 6.064491 4.789599 4.902266 24 C 8.809126 8.383293 6.024072 4.833443 4.741535 25 C 10.211660 9.655735 7.300484 6.185180 5.973817 26 C 11.292597 10.882781 8.498288 7.339368 7.182930 27 C 12.585344 12.073095 9.696018 8.585196 8.356596 28 C 12.903629 12.176255 9.858052 8.844191 8.509095 29 C 11.978361 11.100992 8.854001 7.920746 7.523690 30 C 10.614373 9.797952 7.527550 6.552800 6.198337 31 C 14.300184 13.511610 11.214419 10.236631 9.864614 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054569 4.431674 34 H 5.195888 5.483392 4.174776 2.766820 2.218762 35 H 7.461605 6.923778 6.344805 5.376467 3.812834 36 H 5.974545 4.904120 2.751061 2.175347 2.208846 37 H 9.267813 9.315380 7.002116 5.728811 5.881810 38 H 11.217758 11.003849 8.617484 7.404309 7.351736 39 H 13.433024 13.014276 10.620005 9.482269 9.289080 40 H 12.408875 11.374624 9.222719 8.393186 7.925140 41 H 9.943200 8.982202 6.796767 5.918965 5.502756 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180834 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742176 4.081579 3.659907 2.647775 22 C 3.118967 4.178464 4.709151 4.631646 3.880467 23 C 4.785136 5.668899 6.416715 6.694773 6.158035 24 C 4.863322 5.629852 6.078388 6.235088 5.775627 25 C 6.109159 6.702004 6.964773 7.140309 6.829946 26 C 7.157691 7.722943 8.095701 8.395575 8.120344 27 C 8.362815 8.826834 9.066984 9.361582 9.176822 28 C 8.660535 9.039437 9.057586 9.244990 9.132633 29 C 7.824192 8.191473 8.068141 8.127105 8.012998 30 C 6.522431 6.990652 6.963869 6.999227 6.783736 31 C 10.020192 10.327470 10.262277 10.451569 10.408366 32 H 5.667117 6.319750 7.009587 6.635764 5.801747 33 H 5.513837 6.104639 5.988975 4.901067 3.914427 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478053 4.396282 4.401358 3.723678 2.718979 37 H 5.620593 6.454103 7.289133 7.668449 7.171265 38 H 7.193154 7.819268 8.373656 8.754095 8.428540 39 H 9.210364 9.666784 9.977679 10.339361 10.163849 40 H 8.327920 8.616983 8.316929 8.281148 8.233477 41 H 5.995890 6.453268 6.283506 6.169654 5.937952 42 H 4.304062 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343035 9.050655 9.479272 10.912341 33 H 5.011423 6.459033 8.787386 8.609848 9.786635 34 H 2.953469 3.075182 4.323903 4.700243 6.035559 35 H 4.926035 5.369081 6.841646 6.420001 7.126907 36 H 1.084759 2.125342 4.475127 3.907337 4.938960 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206993 7.351034 43 H 3.057451 4.072793 6.035226 6.085978 7.359052 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248397 13.644703 12.777362 11.402825 33 H 11.074528 12.194879 12.175694 11.024124 9.776400 34 H 6.941769 8.218881 8.687053 7.990336 6.669834 35 H 8.193518 9.051926 8.975085 8.017508 7.039221 36 H 6.269782 7.328699 7.303779 6.204584 4.915537 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082522 42 H 8.631306 9.739455 9.746838 8.640124 7.374317 43 H 8.484757 9.690243 9.914071 8.977473 7.664001 31 32 33 34 35 31 C 0.000000 32 H 15.055511 0.000000 33 H 13.462519 4.166214 0.000000 34 H 10.077520 5.610825 6.084720 0.000000 35 H 10.094156 8.033223 6.981925 4.187721 0.000000 36 H 8.617828 6.902242 4.883702 3.962513 5.180001 37 H 6.628637 9.736496 9.759992 5.033677 7.658878 38 H 4.579181 11.773216 11.295941 6.817600 8.522542 39 H 2.673493 14.053228 13.177077 8.986826 9.937778 40 H 2.673744 13.256428 11.197335 8.613233 8.210655 41 H 4.593721 10.783834 8.886285 6.289841 6.408550 42 H 11.049274 5.198523 2.576441 4.789095 6.246651 43 H 11.269294 4.796671 3.546153 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633200 2.243272 0.000000 39 H 8.332292 4.693942 2.450941 0.000000 40 H 6.513234 6.336644 4.950816 4.297746 0.000000 41 H 4.096839 4.789742 4.289798 4.949459 2.475537 42 H 2.495792 7.477381 8.881645 10.716328 8.886669 43 H 3.193495 6.906275 8.548547 10.574680 9.391769 41 42 43 41 H 0.000000 42 H 6.535963 0.000000 43 H 7.008011 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200908 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3193536036 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000017 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2000 1916. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001047 0.000000155 -0.000000516 2 9 0.000000632 0.000001948 -0.000000492 3 9 0.000001346 -0.000000143 0.000000689 4 8 -0.000000482 -0.000000026 -0.000000142 5 1 -0.000000416 0.000000053 -0.000000239 6 7 0.000000836 -0.000000232 0.000000537 7 7 0.000000080 -0.000000209 0.000000081 8 7 0.000000391 -0.000000464 0.000000370 9 7 -0.000000190 -0.000000240 -0.000000010 10 7 -0.000000593 -0.000000479 0.000000005 11 6 0.000000393 0.000000023 0.000000099 12 6 0.000000845 -0.000000426 0.000000524 13 6 0.000000254 -0.000000717 0.000000383 14 6 0.000000105 -0.000000215 0.000000102 15 6 0.000000444 0.000000279 0.000000183 16 6 0.000000360 0.000000873 -0.000000181 17 6 0.000000745 0.000001386 -0.000000193 18 6 0.000001298 0.000001291 0.000000073 19 6 0.000001533 0.000000696 0.000000410 20 6 0.000001185 0.000000314 0.000000397 21 6 0.000000076 -0.000000226 0.000000101 22 6 -0.000000352 -0.000000138 -0.000000124 23 6 -0.000001249 0.000000058 -0.000000545 24 6 -0.000000723 -0.000000129 -0.000000291 25 6 -0.000000738 -0.000000207 -0.000000249 26 6 -0.000001198 -0.000000082 -0.000000476 27 6 -0.000001157 -0.000000250 -0.000000499 28 6 -0.000000619 -0.000000350 -0.000000207 29 6 -0.000000157 -0.000000463 0.000000036 30 6 -0.000000230 -0.000000333 0.000000059 31 6 -0.000000671 -0.000000439 -0.000000124 32 1 0.000000178 0.000000243 -0.000000012 33 1 0.000001238 -0.000000716 0.000000831 34 1 -0.000000113 0.000000966 -0.000000413 35 1 0.000001542 0.000001592 0.000000069 36 1 0.000000375 -0.000000580 0.000000381 37 1 -0.000001603 0.000000208 -0.000000795 38 1 -0.000001572 0.000000082 -0.000000728 39 1 -0.000001516 -0.000000074 -0.000000642 40 1 0.000000198 -0.000000607 0.000000333 41 1 0.000000124 -0.000000474 0.000000253 42 1 0.000000610 -0.000000896 0.000000613 43 1 -0.000000161 -0.000001053 0.000000351 ------------------------------------------------------------------- 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 0.000000206 RMS 0.000000046 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 27 120 DE= -4.55D-11 DEPred=-1.74D-11 R= 2.61D+00 Trust test= 2.61D+00 RLast= 3.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00076 0.00216 0.00309 0.00378 0.00966 Eigenvalues --- 0.01214 0.01490 0.01549 0.01592 0.01825 Eigenvalues --- 0.01875 0.01969 0.01990 0.02044 0.02117 Eigenvalues --- 0.02142 0.02168 0.02177 0.02189 0.02217 Eigenvalues --- 0.02233 0.02240 0.02258 0.02312 0.02433 Eigenvalues --- 0.02459 0.02541 0.02595 0.02654 0.02872 Eigenvalues --- 0.03346 0.03929 0.04249 0.05335 0.05624 Eigenvalues --- 0.05811 0.05893 0.06636 0.06737 0.07515 Eigenvalues --- 0.07788 0.08625 0.09224 0.10087 0.12480 Eigenvalues --- 0.13045 0.14352 0.15719 0.15881 0.15947 Eigenvalues --- 0.15999 0.16007 0.16025 0.16041 0.16128 Eigenvalues --- 0.16611 0.17865 0.19634 0.20588 0.21302 Eigenvalues --- 0.21981 0.22314 0.22835 0.22919 0.23993 Eigenvalues --- 0.24277 0.24346 0.24424 0.24690 0.25003 Eigenvalues --- 0.25249 0.25923 0.26190 0.27062 0.28273 Eigenvalues --- 0.29405 0.29967 0.30927 0.31895 0.32469 Eigenvalues --- 0.33237 0.33864 0.34457 0.35029 0.35124 Eigenvalues --- 0.35319 0.35369 0.35428 0.35461 0.35478 Eigenvalues --- 0.35542 0.35641 0.35770 0.35863 0.35991 Eigenvalues --- 0.36017 0.36239 0.36967 0.40920 0.42434 Eigenvalues --- 0.42774 0.43769 0.44596 0.46066 0.46603 Eigenvalues --- 0.47005 0.48255 0.48487 0.49366 0.49921 Eigenvalues --- 0.51142 0.51740 0.52075 0.53081 0.53526 Eigenvalues --- 0.54791 0.56302 0.56897 0.59440 0.60603 Eigenvalues --- 0.65053 0.67950 1.41007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-5.29671344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.57662717D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08084 A30 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05394 A42 2.11431 0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 0.00001 0.00001 -0.81309 D6 1.73458 -0.00000 0.00000 0.00001 0.00001 1.73459 D7 2.95564 0.00000 0.00000 0.00001 0.00001 2.95564 D8 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12967 D19 0.00973 -0.00000 0.00000 0.00001 0.00001 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00002 -0.00002 -0.87139 D21 -3.02772 -0.00000 0.00000 -0.00002 -0.00002 -3.02774 D22 1.18530 -0.00000 0.00000 -0.00002 -0.00002 1.18528 D23 2.25165 -0.00000 0.00000 -0.00002 -0.00002 2.25162 D24 0.09529 -0.00000 0.00000 -0.00002 -0.00002 0.09527 D25 -1.97487 -0.00000 0.00000 -0.00002 -0.00002 -1.97490 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D30 1.14929 -0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00001 -0.00001 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00001 -0.00001 2.45077 D42 -0.07442 0.00000 0.00000 -0.00001 -0.00001 -0.07443 D43 0.10018 0.00000 0.00000 0.00001 0.00001 0.10019 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36107 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 -0.00000 -0.00000 -2.51651 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49313 D57 1.19642 -0.00000 0.00000 -0.00001 -0.00001 1.19641 D58 -2.07713 -0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09334 -0.00000 0.00000 -0.00004 -0.00004 -0.09337 D76 3.02133 -0.00000 0.00000 -0.00003 -0.00003 3.02129 D77 1.24513 -0.00000 0.00000 -0.00003 -0.00003 1.24510 D78 -1.92338 -0.00000 0.00000 -0.00003 -0.00003 -1.92342 D79 -2.68966 -0.00000 0.00000 -0.00003 -0.00003 -2.68970 D80 0.42500 -0.00000 0.00000 -0.00003 -0.00003 0.42497 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13935 0.00000 0.00000 0.00005 0.00005 -3.13930 D86 0.00224 0.00000 0.00000 0.00005 0.00005 0.00229 D87 0.00170 0.00000 0.00000 0.00005 0.00005 0.00175 D88 -3.13990 -0.00000 0.00000 0.00005 0.00005 -3.13985 D89 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00001 0.00001 -3.14107 D93 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00001 -0.00001 3.14099 D100 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000039 0.000004 NO Predicted change in Energy=-2.166776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728778 5.277955 7.316763 2 9 0 -1.125661 7.880293 3.771293 3 9 0 3.832357 9.717983 3.954486 4 8 0 3.138742 5.678183 4.877475 5 1 0 3.377180 5.429821 3.958321 6 7 0 5.322759 7.403085 0.970503 7 7 0 4.498364 5.999961 2.520883 8 7 0 4.998418 7.112431 3.111085 9 7 0 2.015969 7.547912 8.471431 10 7 0 -0.444471 9.372437 15.439547 11 6 0 4.713186 6.224572 1.238952 12 6 0 5.480126 7.934861 2.169679 13 6 0 4.933340 7.261409 4.555608 14 6 0 3.529265 6.988493 5.058577 15 6 0 2.380132 8.045003 4.919153 16 6 0 1.043541 7.521088 4.564318 17 6 0 0.089431 8.349151 4.105210 18 6 0 0.282126 9.779885 4.196123 19 6 0 1.557706 10.217348 4.183333 20 6 0 2.589024 9.396523 4.382458 21 6 0 3.037512 7.616475 6.290594 22 6 0 2.288256 6.928990 7.362196 23 6 0 1.086562 5.483369 8.893688 24 6 0 1.331579 6.744140 9.356557 25 6 0 0.942197 7.293468 10.668434 26 6 0 0.248435 6.521604 11.607199 27 6 0 -0.110347 7.050899 12.833849 28 6 0 0.222808 8.373305 13.143705 29 6 0 0.915664 9.154589 12.215063 30 6 0 1.269330 8.614586 10.990497 31 6 0 -0.146494 8.926213 14.413927 32 1 0 4.420130 5.514071 0.479370 33 1 0 5.925454 8.891653 2.398557 34 1 0 0.837033 6.467184 4.690584 35 1 0 -0.579615 10.399858 4.437212 36 1 0 3.644107 8.421718 6.691002 37 1 0 0.575918 4.668864 9.384818 38 1 0 -0.017404 5.494978 11.384263 39 1 0 -0.647579 6.444890 13.553977 40 1 0 1.173698 10.179450 12.455510 41 1 0 1.805937 9.213392 10.265696 42 1 0 5.276769 8.258783 4.810348 43 1 0 5.594738 6.525126 5.018760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243123 0.000000 3 F 5.953469 5.290804 0.000000 4 O 2.845752 4.925247 4.201546 0.000000 5 H 3.744252 5.129851 4.312254 0.981520 0.000000 6 N 7.596571 7.046579 4.060075 4.796837 4.075059 7 N 5.585013 6.060432 4.040108 2.739643 1.910063 8 N 5.634143 6.207240 2.976562 2.938638 2.485437 9 N 2.562897 5.663181 5.330221 4.203929 5.167917 10 N 9.352401 11.782982 12.260394 11.749225 12.726657 11 C 6.836853 6.576191 4.511530 4.002032 3.132332 12 C 6.901031 6.797394 3.013338 4.231647 3.727848 13 C 4.671968 6.140820 2.758308 2.414702 2.476510 14 C 3.356650 4.911288 2.959898 1.379209 1.913937 15 C 3.718783 3.692600 2.416278 2.485772 2.959135 16 C 3.616234 2.337382 3.602185 2.807888 3.191631 17 C 4.736431 1.344537 3.988221 4.126592 4.399245 18 C 5.665560 2.402249 3.558983 5.044646 5.344059 19 C 5.851945 3.582188 2.340037 4.856493 5.126552 20 C 5.129598 4.058493 1.353651 3.791211 4.066425 21 C 2.869578 4.873242 3.241221 2.400860 3.215016 22 C 1.743845 5.045235 4.666392 2.908897 3.875517 23 C 1.715030 6.072734 7.061661 4.514350 5.441291 24 C 2.543270 6.206774 6.654321 4.946137 5.920546 25 C 3.989323 7.224331 7.701194 6.400715 7.377530 26 C 4.705946 8.070663 9.034675 7.372545 8.335849 27 C 6.079799 9.156893 10.074787 8.703150 9.672939 28 C 6.767746 9.481748 9.963872 9.170436 10.148174 29 C 6.299427 8.779982 8.778475 8.418293 9.386519 30 C 4.984027 7.641471 7.569150 7.034643 8.002329 31 C 8.197327 10.738639 11.218647 10.596527 11.574141 32 H 7.351807 6.869611 5.485871 4.583909 3.632897 33 H 7.406730 7.254341 2.735834 4.923128 4.572838 34 H 3.017663 2.587304 4.481238 2.440351 2.839838 35 H 6.313032 2.662672 4.490376 6.026128 6.370780 36 H 3.734074 5.618588 3.033852 3.327350 4.060819 37 H 2.444776 6.687324 8.098549 5.282322 6.154104 38 H 4.431795 8.054519 9.373154 7.234163 8.165296 39 H 6.775814 9.898982 11.087524 9.497671 10.454935 40 H 7.123166 9.273015 8.919015 9.030472 9.980809 41 H 4.918315 7.249048 6.647733 6.580805 7.521117 42 H 5.268367 6.497230 2.224429 3.351889 3.512466 43 H 4.667108 6.968243 3.799079 2.601766 2.691057 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198765 6.630796 6.149630 0.000000 10 N 15.700080 14.237173 13.664686 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432672 12 C 1.321201 2.197963 1.339657 7.201541 14.603317 13 C 3.608974 2.433221 1.453642 4.891503 12.322233 14 C 4.483398 2.890717 2.442641 3.774995 11.368302 15 C 4.966181 3.797474 3.315753 3.605329 10.973566 16 C 5.589378 4.292466 4.233195 4.026396 11.131589 17 C 6.173261 5.240942 5.159061 4.839155 11.392952 18 C 6.439083 5.905161 5.525941 5.125053 11.274242 19 C 5.693679 5.403477 4.756966 5.071852 11.464072 20 C 4.805053 4.318296 3.555087 4.523876 11.465683 21 C 5.794071 4.354071 3.769415 2.409211 9.945398 22 C 7.091313 5.402406 5.044856 1.299079 8.870277 23 C 9.187357 7.247062 7.169027 2.303136 7.766413 24 C 9.310726 7.570255 7.251707 1.377638 6.860399 25 C 10.641955 8.983434 8.578999 2.458567 5.385952 26 C 11.817998 10.044658 9.751685 3.743064 4.826412 27 C 13.053032 11.344689 10.983415 4.878415 3.505829 28 C 13.233959 11.694336 11.182563 5.072164 2.591219 29 C 12.203703 10.805764 10.184385 4.219818 3.506383 30 C 10.876502 9.433838 8.845773 2.835658 4.827577 31 C 14.593090 13.098937 12.550464 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590084 16.197476 33 H 2.149050 3.226985 2.129019 7.346394 14.521519 34 H 5.902258 4.281500 4.497586 4.105200 11.208164 35 H 7.472399 6.986937 6.609103 5.580822 11.051028 36 H 6.048107 4.897404 4.045268 2.565988 9.703472 37 H 10.040376 8.016920 8.055386 3.346183 7.734632 38 H 11.857681 9.960255 9.809184 4.102894 5.626935 39 H 13.960906 12.182277 11.890201 5.843237 3.488145 40 H 12.523111 11.279112 10.552411 4.848433 3.489157 41 H 10.101775 8.806670 8.111376 2.457097 5.644321 42 H 3.934303 3.309055 2.068598 4.953956 12.122404 43 H 4.151285 2.777989 2.083206 5.076871 12.376269 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481911 2.538734 0.000000 14 C 4.071213 3.612091 1.516208 0.000000 15 C 4.722392 4.145082 2.695377 1.567214 0.000000 16 C 5.119112 5.058537 3.898468 2.589745 1.478807 17 C 5.840237 5.742604 4.984927 3.820047 2.449962 18 C 6.404639 5.876206 5.301485 4.368021 2.816774 19 C 5.879514 4.964869 4.502341 3.883118 2.436575 20 C 4.945196 3.923177 3.175612 2.672040 1.469110 21 C 5.501306 4.801008 2.594304 1.467668 1.580075 22 C 6.623489 6.177544 3.870906 2.617309 2.687450 23 C 8.502750 8.397947 6.064492 4.789601 4.902267 24 C 8.809127 8.383285 6.024065 4.833442 4.741546 25 C 10.211661 9.655725 7.300472 6.185178 5.973834 26 C 11.292598 10.882770 8.498270 7.339365 7.182955 27 C 12.585345 12.073082 9.695998 8.585192 8.356623 28 C 12.903630 12.176242 9.858034 8.844188 8.509118 29 C 11.978362 11.100981 8.853987 7.920743 7.523706 30 C 10.614374 9.797942 7.527540 6.552798 6.198349 31 C 14.300185 13.511596 11.214398 10.236627 9.864639 32 H 1.080583 3.137030 4.464560 4.892515 5.502625 33 H 3.150809 1.079886 2.880079 4.054558 4.431651 34 H 5.195881 5.483370 4.174775 2.766820 2.218762 35 H 7.461609 6.923755 6.344805 5.376467 3.812835 36 H 5.974548 4.904117 2.751063 2.175347 2.208846 37 H 9.267812 9.315376 7.002120 5.728813 5.881808 38 H 11.217759 11.003837 8.617464 7.404306 7.351765 39 H 13.433025 13.014263 10.619982 9.482265 9.289111 40 H 12.408876 11.374614 9.222707 8.393183 7.925152 41 H 9.943201 8.982194 6.796763 5.918963 5.502759 42 H 4.148555 2.668223 1.085169 2.174631 2.906552 43 H 3.892867 3.180841 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377414 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639138 3.742179 4.081581 3.659907 2.647773 22 C 3.118977 4.178475 4.709159 4.631649 3.880467 23 C 4.785143 5.668906 6.416719 6.694773 6.158032 24 C 4.863349 5.629888 6.078419 6.235107 5.775635 25 C 6.109199 6.702058 6.964824 7.140341 6.829962 26 C 7.157746 7.723021 8.095775 8.395624 8.120370 27 C 8.362875 8.826920 9.067067 9.361636 9.176850 28 C 8.660586 9.039511 9.057660 9.245037 9.132656 29 C 7.824229 8.191526 8.068194 8.127137 8.013012 30 C 6.522461 6.990694 6.963908 6.999250 6.783745 31 C 10.020247 10.327551 10.262357 10.451621 10.408392 32 H 5.667123 6.319758 7.009601 6.635784 5.801765 33 H 5.513805 6.104599 5.988935 4.901031 3.914398 34 H 1.081342 2.107930 3.395055 3.852324 3.427162 35 H 3.307281 2.182486 1.088617 2.160071 3.324147 36 H 3.478055 4.396283 4.401358 3.723676 2.718974 37 H 5.620593 6.454103 7.289129 7.668444 7.171260 38 H 7.193217 7.819356 8.373739 8.754151 8.428570 39 H 9.210432 9.666881 9.977774 10.339424 10.163882 40 H 8.327949 8.617027 8.316972 8.281172 8.233486 41 H 5.995902 6.453285 6.283520 6.169658 5.937950 42 H 4.304061 5.235824 5.257136 4.249770 2.949832 43 H 4.681010 5.871119 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539099 1.474585 0.000000 26 C 6.102784 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406202 3.776879 2.419858 28 C 7.447179 6.306977 5.211568 4.269197 2.794733 29 C 6.478222 5.512495 4.953644 3.762221 2.420028 30 C 5.119744 4.128439 3.772868 2.484392 1.398604 31 C 8.822802 7.722940 6.621679 5.702906 4.228453 32 H 6.332619 7.343037 9.050656 9.479275 10.912346 33 H 5.011411 6.459022 8.787377 8.609835 9.786619 34 H 2.953474 3.075195 4.323915 4.700275 6.035602 35 H 4.926039 5.369091 6.841650 6.420038 7.126969 36 H 1.084759 2.125340 4.475126 3.907331 4.938950 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228562 6.869616 5.064589 4.650264 3.402033 40 H 6.931727 6.144068 5.894688 4.629233 3.402371 41 H 4.457393 3.725779 4.038933 2.673716 2.143444 42 H 2.760065 4.148673 6.475679 6.206986 7.351022 43 H 3.057452 4.072791 6.035228 6.085965 7.359029 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926724 13.248405 13.644710 12.777368 11.402830 33 H 11.074510 12.194859 12.175675 11.024105 9.776384 34 H 6.941828 8.218943 8.687106 7.990376 6.669867 35 H 8.193609 9.052030 8.975177 8.017575 7.039271 36 H 6.269770 7.328686 7.303766 6.204574 4.915528 37 H 2.911850 4.247455 5.289310 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082522 42 H 8.631287 9.739434 9.746818 8.640110 7.374307 43 H 8.484722 9.690204 9.914037 8.977449 7.663984 31 32 33 34 35 31 C 0.000000 32 H 15.055519 0.000000 33 H 13.462498 4.166214 0.000000 34 H 10.077576 5.610823 6.084690 0.000000 35 H 10.094258 8.033236 6.981885 4.187721 0.000000 36 H 8.617815 6.902246 4.883694 3.962517 5.180003 37 H 6.628637 9.736496 9.759985 5.033683 7.658874 38 H 4.579181 11.773223 11.295923 6.817667 8.522643 39 H 2.673493 14.053236 13.177056 8.986896 9.937896 40 H 2.673744 13.256433 11.197317 8.613265 8.210712 41 H 4.593721 10.783838 8.886271 6.289857 6.408571 42 H 11.049252 5.198523 2.576442 4.789094 6.246652 43 H 11.269256 4.796665 3.546165 4.769361 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633187 2.243274 0.000000 39 H 8.332277 4.693943 2.450941 0.000000 40 H 6.513225 6.336644 4.950816 4.297746 0.000000 41 H 4.096834 4.789742 4.289798 4.949459 2.475537 42 H 2.495795 7.477385 8.881624 10.716303 8.886656 43 H 3.193496 6.906281 8.548507 10.574635 9.391749 41 42 43 41 H 0.000000 42 H 6.535960 0.000000 43 H 7.008005 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200892 0.0637569 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3183849692 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000072 0.000046 -0.000032 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1155 225. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 4 cycles NFock= 4 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 -0.000000904 0.000000164 -0.000000495 2 9 0.000000601 0.000001947 -0.000000469 3 9 0.000001257 -0.000000159 0.000000662 4 8 -0.000000498 0.000000029 -0.000000048 5 1 -0.000000392 0.000000012 -0.000000308 6 7 0.000000835 -0.000000312 0.000000544 7 7 -0.000000004 -0.000000129 0.000000092 8 7 0.000000281 -0.000000488 0.000000315 9 7 -0.000000317 -0.000000242 -0.000000115 10 7 -0.000000623 -0.000000509 -0.000000150 11 6 0.000000367 0.000000110 0.000000014 12 6 0.000001014 -0.000000491 0.000000652 13 6 0.000000351 -0.000000726 0.000000494 14 6 0.000000040 -0.000000353 0.000000036 15 6 0.000000506 0.000000432 0.000000269 16 6 0.000000372 0.000000774 -0.000000210 17 6 0.000000791 0.000001506 -0.000000175 18 6 0.000001312 0.000001231 0.000000094 19 6 0.000001477 0.000000592 0.000000436 20 6 0.000001248 0.000000427 0.000000285 21 6 0.000000064 -0.000000241 0.000000064 22 6 -0.000000369 -0.000000093 -0.000000081 23 6 -0.000001197 0.000000009 -0.000000434 24 6 -0.000000744 -0.000000130 -0.000000341 25 6 -0.000000722 -0.000000238 -0.000000244 26 6 -0.000001222 -0.000000089 -0.000000384 27 6 -0.000001134 -0.000000233 -0.000000585 28 6 -0.000000655 -0.000000306 -0.000000199 29 6 -0.000000190 -0.000000554 0.000000030 30 6 -0.000000185 -0.000000241 0.000000103 31 6 -0.000000632 -0.000000421 -0.000000020 32 1 0.000000137 0.000000271 -0.000000031 33 1 0.000001251 -0.000000721 0.000000783 34 1 -0.000000119 0.000000975 -0.000000382 35 1 0.000001552 0.000001613 0.000000096 36 1 0.000000414 -0.000000612 0.000000368 37 1 -0.000001608 0.000000196 -0.000000794 38 1 -0.000001592 0.000000078 -0.000000746 39 1 -0.000001552 -0.000000077 -0.000000655 40 1 0.000000201 -0.000000589 0.000000322 41 1 0.000000138 -0.000000483 0.000000271 42 1 0.000000612 -0.000000903 0.000000595 43 1 -0.000000162 -0.000001024 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 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 0.000000131 RMS 0.000000050 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 27 121 DE= 3.64D-12 DEPred=-2.17D-11 R=-1.68D-01 Trust test=-1.68D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00081 0.00216 0.00318 0.00398 0.00958 Eigenvalues --- 0.01210 0.01504 0.01545 0.01591 0.01825 Eigenvalues --- 0.01874 0.01969 0.01990 0.02043 0.02117 Eigenvalues --- 0.02142 0.02170 0.02184 0.02189 0.02217 Eigenvalues --- 0.02233 0.02240 0.02256 0.02313 0.02432 Eigenvalues --- 0.02457 0.02540 0.02594 0.02653 0.02889 Eigenvalues --- 0.03326 0.03905 0.04319 0.05328 0.05628 Eigenvalues --- 0.05810 0.05889 0.06644 0.06739 0.07514 Eigenvalues --- 0.07794 0.08584 0.09208 0.10108 0.12498 Eigenvalues --- 0.13052 0.14401 0.15694 0.15881 0.15947 Eigenvalues --- 0.15999 0.16007 0.16025 0.16031 0.16125 Eigenvalues --- 0.16572 0.17860 0.19525 0.20578 0.21299 Eigenvalues --- 0.21992 0.22395 0.22846 0.22916 0.23989 Eigenvalues --- 0.24243 0.24345 0.24401 0.24651 0.25001 Eigenvalues --- 0.25250 0.25904 0.26196 0.27129 0.28253 Eigenvalues --- 0.29310 0.29975 0.30915 0.31901 0.32495 Eigenvalues --- 0.33235 0.33867 0.34440 0.35031 0.35122 Eigenvalues --- 0.35316 0.35369 0.35426 0.35465 0.35478 Eigenvalues --- 0.35546 0.35634 0.35780 0.35864 0.35991 Eigenvalues --- 0.36024 0.36238 0.36961 0.40884 0.42415 Eigenvalues --- 0.42774 0.43584 0.44642 0.46066 0.46579 Eigenvalues --- 0.47006 0.48256 0.48512 0.49337 0.49918 Eigenvalues --- 0.51155 0.51585 0.52076 0.53120 0.53524 Eigenvalues --- 0.54738 0.56302 0.56886 0.59425 0.60602 Eigenvalues --- 0.65053 0.67955 1.38224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.10186871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.11531721D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 -0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08084 -0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05394 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 A43 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 -0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00001 0.00001 3.13975 D5 -0.81309 -0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73459 0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12967 0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 0.00000 -0.00001 -0.00001 0.00972 D20 -0.87139 0.00000 0.00000 0.00001 0.00001 -0.87137 D21 -3.02774 0.00000 0.00000 0.00001 0.00001 -3.02773 D22 1.18528 0.00000 0.00000 0.00001 0.00001 1.18529 D23 2.25162 0.00000 0.00000 0.00002 0.00002 2.25164 D24 0.09527 0.00000 0.00000 0.00002 0.00002 0.09529 D25 -1.97490 0.00000 0.00000 0.00002 0.00002 -1.97488 D26 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 0.00000 0.00000 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14052 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D30 1.14929 0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00000 -0.00000 -1.35165 D32 -2.66014 0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 0.00001 0.00001 -2.56382 D41 2.45077 0.00000 0.00000 0.00001 0.00001 2.45077 D42 -0.07443 0.00000 0.00000 0.00001 0.00001 -0.07442 D43 0.10019 -0.00000 0.00000 -0.00001 -0.00001 0.10018 D44 2.67303 0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36107 0.00000 0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 -0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51651 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49313 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19641 0.00000 0.00000 0.00001 0.00001 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09337 0.00000 0.00000 0.00003 0.00003 -0.09334 D76 3.02129 0.00000 0.00000 0.00003 0.00003 3.02132 D77 1.24510 0.00000 0.00000 0.00003 0.00003 1.24513 D78 -1.92342 0.00000 0.00000 0.00003 0.00003 -1.92339 D79 -2.68970 0.00000 0.00000 0.00003 0.00003 -2.68967 D80 0.42497 0.00000 0.00000 0.00003 0.00003 0.42500 D81 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 0.00000 0.00000 -0.00001 -0.00001 3.14028 D84 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13930 -0.00000 0.00000 -0.00007 -0.00007 -3.13937 D86 0.00229 -0.00000 0.00000 -0.00007 -0.00007 0.00222 D87 0.00175 -0.00000 0.00000 -0.00007 -0.00007 0.00168 D88 -3.13985 -0.00000 0.00000 -0.00007 -0.00007 -3.13992 D89 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D90 0.00052 0.00000 0.00000 -0.00001 -0.00001 0.00051 D91 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00020 D92 -3.14107 -0.00000 0.00000 -0.00001 -0.00001 -3.14108 D93 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00001 0.00001 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000219 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.060748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728847 5.277934 7.316787 2 9 0 -1.125672 7.880276 3.771353 3 9 0 3.832343 9.717980 3.954468 4 8 0 3.138756 5.678180 4.877473 5 1 0 3.377184 5.429822 3.958315 6 7 0 5.322747 7.403093 0.970486 7 7 0 4.498343 5.999974 2.520866 8 7 0 4.998410 7.112439 3.111068 9 7 0 2.015979 7.547912 8.471429 10 7 0 -0.444522 9.372456 15.439518 11 6 0 4.713163 6.224586 1.238935 12 6 0 5.480123 7.934865 2.169662 13 6 0 4.933344 7.261414 4.555592 14 6 0 3.529275 6.988492 5.058574 15 6 0 2.380137 8.044998 4.919163 16 6 0 1.043543 7.521079 4.564347 17 6 0 0.089424 8.349138 4.105252 18 6 0 0.282116 9.779873 4.196162 19 6 0 1.557694 10.217339 4.183352 20 6 0 2.589019 9.396518 4.382462 21 6 0 3.037533 7.616470 6.290597 22 6 0 2.288286 6.928983 7.362204 23 6 0 1.086619 5.483352 8.893707 24 6 0 1.331603 6.744134 9.356561 25 6 0 0.942201 7.293469 10.668430 26 6 0 0.248380 6.521626 11.607168 27 6 0 -0.110416 7.050926 12.833812 28 6 0 0.222783 8.373315 13.143688 29 6 0 0.915697 9.154579 12.215071 30 6 0 1.269377 8.614572 10.990512 31 6 0 -0.146533 8.926228 14.413904 32 1 0 4.420097 5.514090 0.479352 33 1 0 5.925461 8.891653 2.398540 34 1 0 0.837041 6.467174 4.690617 35 1 0 -0.579623 10.399843 4.437265 36 1 0 3.644131 8.421714 6.691000 37 1 0 0.575997 4.668839 9.384846 38 1 0 -0.017500 5.495014 11.384213 39 1 0 -0.647695 6.444932 13.553918 40 1 0 1.173763 10.179429 12.455534 41 1 0 1.806027 9.213363 10.265730 42 1 0 5.276770 8.258790 4.810330 43 1 0 5.594750 6.525133 5.018737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243144 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845749 4.925248 4.201545 0.000000 5 H 3.744251 5.129852 4.312248 0.981520 0.000000 6 N 7.596575 7.046607 4.060069 4.796842 4.075063 7 N 5.585008 6.060429 4.040091 2.739641 1.910061 8 N 5.634139 6.207248 2.976555 2.938639 2.485438 9 N 2.562897 5.663140 5.330226 4.203931 5.167918 10 N 9.352401 11.782896 12.260397 11.749227 12.726658 11 C 6.836854 6.576202 4.511514 4.002034 3.132335 12 C 6.901033 6.797421 3.013339 4.231651 3.727852 13 C 4.671958 6.140822 2.758309 2.414702 2.476511 14 C 3.356647 4.911288 2.959899 1.379209 1.913936 15 C 3.718793 3.692600 2.416279 2.485773 2.959135 16 C 3.616250 2.337382 3.602184 2.807889 3.191631 17 C 4.736450 1.344537 3.988220 4.126592 4.399245 18 C 5.665579 2.402249 3.558983 5.044647 5.344059 19 C 5.851959 3.582187 2.340037 4.856492 5.126549 20 C 5.129609 4.058494 1.353651 3.791211 4.066422 21 C 2.869578 4.873239 3.241228 2.400861 3.215017 22 C 1.743846 5.045223 4.666399 2.908898 3.875518 23 C 1.715030 6.072724 7.061668 4.514350 5.441290 24 C 2.543270 6.206735 6.654326 4.946138 5.920547 25 C 3.989323 7.224272 7.701198 6.400717 7.377530 26 C 4.705946 8.070560 9.034671 7.372548 8.335850 27 C 6.079799 9.156786 10.074784 8.703153 9.672940 28 C 6.767746 9.481671 9.963875 9.170439 10.148175 29 C 6.299427 8.779944 8.778486 8.418294 9.386520 30 C 4.984026 7.641446 7.569162 7.034644 8.002329 31 C 8.197327 10.738557 11.218650 10.596529 11.574142 32 H 7.351810 6.869618 5.485853 4.583910 3.632899 33 H 7.406733 7.254376 2.735850 4.923134 4.572843 34 H 3.017677 2.587304 4.481237 2.440352 2.839840 35 H 6.313053 2.662673 4.490376 6.026129 6.370779 36 H 3.734070 5.618586 3.033864 3.327350 4.060819 37 H 2.444776 6.687324 8.098556 5.282320 6.154102 38 H 4.431795 8.054387 9.373144 7.234166 8.165298 39 H 6.775814 9.898851 11.087517 9.497674 10.454937 40 H 7.123166 9.272999 8.919030 9.030473 9.980810 41 H 4.918315 7.249063 6.647753 6.580805 7.521117 42 H 5.268357 6.497231 2.224434 3.351889 3.512466 43 H 4.667091 6.968245 3.799081 2.601767 2.691059 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630795 6.149634 0.000000 10 N 15.700086 14.237175 13.664694 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831664 15.432672 12 C 1.321201 2.197962 1.339656 7.201548 14.603328 13 C 3.608974 2.433222 1.453643 4.891511 12.322248 14 C 4.483402 2.890713 2.442641 3.774996 11.368305 15 C 4.966190 3.797466 3.315754 3.605316 10.973547 16 C 5.589396 4.292461 4.233200 4.026369 11.131545 17 C 6.173284 5.240937 5.159066 4.839120 11.392887 18 C 6.439102 5.905153 5.525944 5.125021 11.274176 19 C 5.693690 5.403466 4.756965 5.071831 11.464030 20 C 4.805060 4.318284 3.555085 4.523867 11.465664 21 C 5.794076 4.354067 3.769415 2.409212 9.945399 22 C 7.091318 5.402404 5.044857 1.299078 8.870277 23 C 9.187362 7.247059 7.169026 2.303136 7.766413 24 C 9.310731 7.570254 7.251710 1.377638 6.860399 25 C 10.641960 8.983433 8.579004 2.458567 5.385952 26 C 11.818003 10.044660 9.751695 3.743064 4.826412 27 C 13.053038 11.344691 10.983425 4.878415 3.505828 28 C 13.233964 11.694337 11.182570 5.072164 2.591219 29 C 12.203708 10.805763 10.184388 4.219818 3.506383 30 C 10.876508 9.433836 8.845774 2.835658 4.827577 31 C 14.593096 13.098938 12.550472 6.472188 1.157498 32 H 2.150424 2.099996 3.132905 8.590082 16.197472 33 H 2.149049 3.226985 2.129019 7.346405 14.521535 34 H 5.902278 4.281499 4.497592 4.105171 11.208119 35 H 7.472419 6.986929 6.609106 5.580783 11.050943 36 H 6.048109 4.897400 4.045267 2.565996 9.703482 37 H 10.040380 8.016916 8.055384 3.346183 7.734632 38 H 11.857686 9.960259 9.809197 4.102894 5.626935 39 H 13.960911 12.182280 11.890214 5.843237 3.488145 40 H 12.523116 11.279110 10.552412 4.848433 3.489157 41 H 10.101780 8.806666 8.111373 2.457097 5.644322 42 H 3.934302 3.309055 2.068598 4.953963 12.122421 43 H 4.151281 2.777996 2.083207 5.076884 12.376297 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071214 3.612097 1.516208 0.000000 15 C 4.722392 4.145094 2.695376 1.567214 0.000000 16 C 5.119118 5.058556 3.898469 2.589744 1.478807 17 C 5.840244 5.742627 4.984928 3.820047 2.449963 18 C 6.404642 5.876227 5.301486 4.368021 2.816774 19 C 5.879511 4.964885 4.502340 3.883117 2.436574 20 C 4.945190 3.923188 3.175611 2.672041 1.469110 21 C 5.501306 4.801014 2.594303 1.467668 1.580075 22 C 6.623490 6.177550 3.870906 2.617309 2.687448 23 C 8.502751 8.397951 6.064490 4.789599 4.902267 24 C 8.809127 8.383292 6.024070 4.833443 4.741537 25 C 10.211661 9.655733 7.300482 6.185180 5.973820 26 C 11.292598 10.882781 8.498288 7.339368 7.182929 27 C 12.585346 12.073093 9.696017 8.585195 8.356597 28 C 12.903631 12.176252 9.858047 8.844190 8.509100 29 C 11.978363 11.100989 8.853993 7.920744 7.523698 30 C 10.614375 9.797948 7.527542 6.552799 6.198345 31 C 14.300186 13.511607 11.214413 10.236630 9.864620 32 H 1.080583 3.137030 4.464560 4.892514 5.502622 33 H 3.150809 1.079886 2.880078 4.054567 4.431669 34 H 5.195891 5.483388 4.174776 2.766819 2.218763 35 H 7.461613 6.923776 6.344805 5.376466 3.812834 36 H 5.974547 4.904120 2.751060 2.175347 2.208846 37 H 9.267813 9.315378 7.002115 5.728811 5.881811 38 H 11.217759 11.003849 8.617487 7.404310 7.351732 39 H 13.433025 13.014275 10.620006 9.482269 9.289079 40 H 12.408877 11.374620 9.222708 8.393184 7.925152 41 H 9.943202 8.982197 6.796756 5.918962 5.502769 42 H 4.148554 2.668222 1.085169 2.174631 2.906550 43 H 3.892869 3.180836 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742176 4.081579 3.659907 2.647775 22 C 3.118969 4.178465 4.709152 4.631646 3.880468 23 C 4.785138 5.668900 6.416716 6.694773 6.158036 24 C 4.863325 5.629857 6.078392 6.235091 5.775629 25 C 6.109165 6.702012 6.964780 7.140314 6.829950 26 C 7.157689 7.722941 8.095697 8.395573 8.120343 27 C 8.362818 8.826837 9.066986 9.361583 9.176822 28 C 8.660545 9.039452 9.057601 9.245000 9.132639 29 C 7.824209 8.191498 8.068167 8.127124 8.013009 30 C 6.522448 6.990676 6.963893 6.999244 6.783747 31 C 10.020204 10.327488 10.262294 10.451581 10.408373 32 H 5.667125 6.319761 7.009599 6.635775 5.801756 33 H 5.513830 6.104631 5.988967 4.901059 3.914420 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307280 2.182487 1.088617 2.160071 3.324147 36 H 3.478053 4.396282 4.401358 3.723679 2.718980 37 H 5.620594 6.454105 7.289134 7.668450 7.171266 38 H 7.193144 7.819254 8.373641 8.754084 8.428534 39 H 9.210362 9.666780 9.977674 10.339358 10.163847 40 H 8.327942 8.617016 8.316965 8.281174 8.233492 41 H 5.995913 6.453302 6.283541 6.169681 5.937968 42 H 4.304061 5.235824 5.257135 4.249769 2.949831 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478222 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228454 32 H 6.332618 7.343037 9.050656 9.479274 10.912344 33 H 5.011420 6.459031 8.787383 8.609845 9.786631 34 H 2.953469 3.075183 4.323905 4.700247 6.035566 35 H 4.926035 5.369082 6.841646 6.420005 7.126915 36 H 1.084759 2.125342 4.475127 3.907336 4.938958 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064589 4.650264 3.402033 40 H 6.931727 6.144068 5.894688 4.629233 3.402371 41 H 4.457394 3.725779 4.038933 2.673716 2.143444 42 H 2.760063 4.148673 6.475677 6.206991 7.351031 43 H 3.057450 4.072792 6.035225 6.085975 7.359047 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248400 13.644706 12.777366 11.402829 33 H 11.074525 12.194876 12.175689 11.024117 9.776394 34 H 6.941769 8.218884 8.687064 7.990353 6.669850 35 H 8.193513 9.051928 8.975102 8.017539 7.039250 36 H 6.269782 7.328699 7.303776 6.204580 4.915532 37 H 2.911850 4.247454 5.289310 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397453 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145743 41 H 3.386911 3.865738 3.390425 2.143846 1.082522 42 H 8.631307 9.739454 9.746833 8.640115 7.374309 43 H 8.484757 9.690241 9.914062 8.977458 7.663987 31 32 33 34 35 31 C 0.000000 32 H 15.055515 0.000000 33 H 13.462514 4.166214 0.000000 34 H 10.077532 5.610830 6.084713 0.000000 35 H 10.094178 8.033235 6.981917 4.187721 0.000000 36 H 8.617825 6.902244 4.883700 3.962513 5.180001 37 H 6.628637 9.736497 9.759990 5.033680 7.658879 38 H 4.579181 11.773216 11.295940 6.817592 8.522524 39 H 2.673493 14.053230 13.177075 8.986826 9.937772 40 H 2.673744 13.256433 11.197327 8.613254 8.210699 41 H 4.593722 10.783839 8.886277 6.289862 6.408593 42 H 11.049268 5.198523 2.576441 4.789093 6.246650 43 H 11.269283 4.796669 3.546156 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633202 2.243273 0.000000 39 H 8.332292 4.693943 2.450941 0.000000 40 H 6.513228 6.336644 4.950816 4.297746 0.000000 41 H 4.096832 4.789742 4.289798 4.949459 2.475537 42 H 2.495791 7.477380 8.881649 10.716329 8.886657 43 H 3.193493 6.906274 8.548554 10.574681 9.391749 41 42 43 41 H 0.000000 42 H 6.535951 0.000000 43 H 7.007991 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200903 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3189912526 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000076 -0.000051 0.000035 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3045 3002. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3177 1135. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000989 0.000000187 -0.000000525 2 9 0.000000597 0.000001965 -0.000000471 3 9 0.000001376 -0.000000163 0.000000645 4 8 -0.000000529 -0.000000055 -0.000000051 5 1 -0.000000431 0.000000060 -0.000000309 6 7 0.000000796 -0.000000308 0.000000602 7 7 -0.000000001 -0.000000208 0.000000083 8 7 0.000000413 -0.000000497 0.000000407 9 7 -0.000000192 -0.000000206 0.000000037 10 7 -0.000000686 -0.000000371 0.000000191 11 6 0.000000365 0.000000096 -0.000000020 12 6 0.000000929 -0.000000367 0.000000519 13 6 0.000000333 -0.000000735 0.000000393 14 6 0.000000262 -0.000000120 0.000000026 15 6 0.000000299 0.000000124 0.000000173 16 6 0.000000462 0.000000789 -0.000000173 17 6 0.000000740 0.000001422 -0.000000174 18 6 0.000001197 0.000001292 0.000000085 19 6 0.000001543 0.000000741 0.000000424 20 6 0.000001275 0.000000343 0.000000418 21 6 -0.000000024 -0.000000226 0.000000071 22 6 -0.000000370 -0.000000185 -0.000000124 23 6 -0.000001288 0.000000005 -0.000000499 24 6 -0.000000701 -0.000000111 -0.000000340 25 6 -0.000000730 -0.000000242 -0.000000244 26 6 -0.000001229 -0.000000102 -0.000000403 27 6 -0.000001152 -0.000000251 -0.000000539 28 6 -0.000000632 -0.000000283 -0.000000177 29 6 -0.000000198 -0.000000522 0.000000033 30 6 -0.000000197 -0.000000232 0.000000101 31 6 -0.000000572 -0.000000588 -0.000000409 32 1 0.000000161 0.000000245 0.000000007 33 1 0.000001269 -0.000000728 0.000000819 34 1 -0.000000112 0.000001020 -0.000000402 35 1 0.000001540 0.000001583 0.000000080 36 1 0.000000400 -0.000000558 0.000000373 37 1 -0.000001593 0.000000211 -0.000000789 38 1 -0.000001543 0.000000073 -0.000000722 39 1 -0.000001506 -0.000000085 -0.000000646 40 1 0.000000182 -0.000000590 0.000000312 41 1 0.000000109 -0.000000478 0.000000258 42 1 0.000000615 -0.000000905 0.000000609 43 1 -0.000000187 -0.000001038 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 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 0.000000311 RMS 0.000000042 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 27 122 DE= 4.82D-11 DEPred=-2.06D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00073 0.00216 0.00299 0.00381 0.00969 Eigenvalues --- 0.01210 0.01521 0.01563 0.01597 0.01824 Eigenvalues --- 0.01874 0.01967 0.01992 0.02043 0.02117 Eigenvalues --- 0.02141 0.02170 0.02182 0.02189 0.02217 Eigenvalues --- 0.02233 0.02240 0.02254 0.02308 0.02440 Eigenvalues --- 0.02456 0.02541 0.02593 0.02653 0.02882 Eigenvalues --- 0.03325 0.03896 0.04311 0.05335 0.05627 Eigenvalues --- 0.05814 0.05884 0.06641 0.06739 0.07515 Eigenvalues --- 0.07821 0.08595 0.09201 0.10159 0.12560 Eigenvalues --- 0.13097 0.14397 0.15783 0.15882 0.15948 Eigenvalues --- 0.15999 0.16007 0.16025 0.16033 0.16132 Eigenvalues --- 0.16676 0.17865 0.19706 0.20578 0.21298 Eigenvalues --- 0.22005 0.22466 0.22845 0.22917 0.23999 Eigenvalues --- 0.24279 0.24342 0.24435 0.24704 0.25003 Eigenvalues --- 0.25256 0.25905 0.26187 0.27255 0.28306 Eigenvalues --- 0.29413 0.29966 0.31064 0.31914 0.32497 Eigenvalues --- 0.33235 0.33881 0.34463 0.35034 0.35123 Eigenvalues --- 0.35313 0.35368 0.35431 0.35471 0.35480 Eigenvalues --- 0.35546 0.35643 0.35781 0.35864 0.35991 Eigenvalues --- 0.36029 0.36235 0.36955 0.40896 0.42456 Eigenvalues --- 0.42774 0.43736 0.44718 0.46065 0.46606 Eigenvalues --- 0.47006 0.48262 0.48538 0.49501 0.49949 Eigenvalues --- 0.51149 0.51770 0.52064 0.53174 0.53650 Eigenvalues --- 0.54848 0.56299 0.56980 0.59488 0.60626 Eigenvalues --- 0.65052 0.67926 1.38638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.09803334D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40268 0.59732 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 -0.00000 0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 -0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 0.00000 -0.00000 0.00000 2.96161 R22 2.77349 0.00000 -0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 -0.00000 2.79454 R24 2.77622 0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 0.00000 2.51910 R32 2.79165 0.00000 -0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 0.00000 -0.00000 0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 -0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 -0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 -0.00000 0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 0.00000 1.94635 A29 2.08083 -0.00000 0.00000 -0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 0.00000 2.08275 A33 2.09987 0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10770 0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 A39 2.17257 0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 0.00000 -0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 -0.00000 2.05395 A42 2.11431 0.00000 -0.00000 0.00000 0.00000 2.11431 A43 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 0.00000 -0.00000 0.00000 -0.00000 1.93019 A48 1.94048 0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 -0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 0.00000 -0.00000 -0.00799 D4 3.13975 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 -0.00000 0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 -0.00000 0.00000 -0.00000 3.12661 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00513 0.00000 -0.00000 0.00000 0.00000 -0.00513 D17 3.13428 0.00000 0.00000 -0.00000 0.00000 3.13428 D18 -3.12968 0.00000 0.00000 -0.00000 0.00000 -3.12968 D19 0.00972 0.00000 0.00000 -0.00000 0.00000 0.00973 D20 -0.87137 0.00000 -0.00001 0.00001 0.00000 -0.87137 D21 -3.02773 0.00000 -0.00001 0.00001 0.00000 -3.02773 D22 1.18529 0.00000 -0.00001 0.00001 0.00000 1.18529 D23 2.25164 0.00000 -0.00001 0.00001 0.00000 2.25164 D24 0.09529 0.00000 -0.00001 0.00001 0.00000 0.09529 D25 -1.97488 -0.00000 -0.00001 0.00001 0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 -0.00000 0.00000 0.00000 -3.12562 D28 0.00156 0.00000 -0.00000 0.00000 -0.00000 0.00156 D29 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35165 0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 -0.00000 0.00000 0.76272 D35 -0.54578 0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85794 0.00000 0.00000 -0.00000 0.00000 2.85794 D38 1.54945 0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 -0.00000 0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 0.00000 -0.00000 0.00000 0.10018 D44 2.67303 0.00000 0.00000 -0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 -0.00000 0.00000 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 -0.00000 0.00000 -0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 0.00000 -0.00000 0.03502 D54 3.04466 0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 0.00000 -0.00000 0.49314 D57 1.19642 0.00000 -0.00000 0.00000 -0.00000 1.19642 D58 -2.07713 0.00000 -0.00000 0.00000 -0.00000 -2.07713 D59 -0.21352 0.00000 -0.00000 0.00000 -0.00000 -0.21352 D60 -2.56588 0.00000 -0.00000 0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 -0.00000 0.00000 0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 -0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 -0.00000 0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 -0.00000 -0.00000 -0.00000 -2.84762 D68 0.47167 -0.00000 -0.00000 0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 0.00000 2.69313 D73 2.76420 -0.00000 0.00000 -0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 0.00000 -0.24084 D75 -0.09334 0.00000 -0.00002 0.00002 0.00000 -0.09334 D76 3.02132 0.00000 -0.00002 0.00002 0.00000 3.02132 D77 1.24513 0.00000 -0.00002 0.00002 0.00000 1.24513 D78 -1.92339 0.00000 -0.00002 0.00002 0.00000 -1.92339 D79 -2.68967 0.00000 -0.00002 0.00002 0.00000 -2.68967 D80 0.42500 0.00000 -0.00002 0.00002 0.00000 0.42500 D81 0.00549 -0.00000 0.00000 -0.00000 0.00000 0.00550 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 0.00000 0.00000 0.00001 3.14028 D84 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13937 0.00000 0.00004 0.00001 0.00005 -3.13932 D86 0.00222 0.00000 0.00004 0.00001 0.00005 0.00226 D87 0.00168 0.00000 0.00004 0.00001 0.00005 0.00173 D88 -3.13992 0.00000 0.00004 0.00001 0.00005 -3.13987 D89 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 0.00000 0.00001 0.00051 D91 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14108 0.00000 0.00001 0.00000 0.00001 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D99 3.14099 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000159 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.789092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728837 5.277935 7.316783 2 9 0 -1.125667 7.880302 3.771354 3 9 0 3.832359 9.717976 3.954476 4 8 0 3.138747 5.678179 4.877471 5 1 0 3.377171 5.429821 3.958311 6 7 0 5.322747 7.403089 0.970486 7 7 0 4.498332 5.999972 2.520861 8 7 0 4.998408 7.112431 3.111067 9 7 0 2.015982 7.547908 8.471430 10 7 0 -0.444533 9.372457 15.439514 11 6 0 4.713152 6.224587 1.238931 12 6 0 5.480128 7.934856 2.169663 13 6 0 4.933345 7.261402 4.555592 14 6 0 3.529274 6.988487 5.058573 15 6 0 2.380142 8.045001 4.919166 16 6 0 1.043545 7.521090 4.564348 17 6 0 0.089432 8.349156 4.105254 18 6 0 0.282132 9.779890 4.196167 19 6 0 1.557713 10.217348 4.183358 20 6 0 2.589032 9.396521 4.382468 21 6 0 3.037536 7.616466 6.290598 22 6 0 2.288285 6.928980 7.362204 23 6 0 1.086610 5.483352 8.893704 24 6 0 1.331601 6.744132 9.356560 25 6 0 0.942201 7.293467 10.668430 26 6 0 0.248424 6.521608 11.607188 27 6 0 -0.110374 7.050909 12.833831 28 6 0 0.222778 8.373315 13.143686 29 6 0 0.915649 9.154594 12.215050 30 6 0 1.269331 8.614585 10.990492 31 6 0 -0.146541 8.926229 14.413900 32 1 0 4.420080 5.514095 0.479346 33 1 0 5.925474 8.891640 2.398544 34 1 0 0.837036 6.467187 4.690617 35 1 0 -0.579603 10.399865 4.437270 36 1 0 3.644139 8.421705 6.691003 37 1 0 0.575980 4.668842 9.384839 38 1 0 -0.017415 5.494982 11.384251 39 1 0 -0.647619 6.444903 13.553953 40 1 0 1.173680 10.179457 12.455497 41 1 0 1.805948 9.213388 10.265695 42 1 0 5.276778 8.258774 4.810333 43 1 0 5.594745 6.525115 5.018734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243145 0.000000 3 F 5.953476 5.290803 0.000000 4 O 2.845749 4.925248 4.201545 0.000000 5 H 3.744250 5.129849 4.312247 0.981520 0.000000 6 N 7.596575 7.046604 4.060068 4.796843 4.075064 7 N 5.585007 6.060424 4.040089 2.739641 1.910062 8 N 5.634138 6.207246 2.976554 2.938639 2.485439 9 N 2.562897 5.663141 5.330225 4.203931 5.167918 10 N 9.352401 11.782887 12.260395 11.749227 12.726658 11 C 6.836854 6.576197 4.511512 4.002035 3.132336 12 C 6.901033 6.797420 3.013339 4.231652 3.727853 13 C 4.671958 6.140822 2.758309 2.414702 2.476512 14 C 3.356646 4.911288 2.959899 1.379209 1.913936 15 C 3.718793 3.692600 2.416279 2.485773 2.959134 16 C 3.616251 2.337382 3.602184 2.807889 3.191629 17 C 4.736451 1.344537 3.988221 4.126592 4.399243 18 C 5.665580 2.402249 3.558983 5.044646 5.344056 19 C 5.851960 3.582187 2.340037 4.856492 5.126547 20 C 5.129610 4.058494 1.353651 3.791211 4.066421 21 C 2.869578 4.873239 3.241227 2.400860 3.215016 22 C 1.743846 5.045224 4.666398 2.908898 3.875517 23 C 1.715031 6.072726 7.061667 4.514349 5.441290 24 C 2.543270 6.206737 6.654326 4.946138 5.920546 25 C 3.989323 7.224272 7.701197 6.400717 7.377530 26 C 4.705945 8.070593 9.034675 7.372546 8.335849 27 C 6.079799 9.156812 10.074787 8.703151 9.672939 28 C 6.767746 9.481665 9.963873 9.170439 10.148175 29 C 6.299427 8.779908 8.778478 8.418296 9.386520 30 C 4.984027 7.641410 7.569155 7.034645 8.002330 31 C 8.197327 10.738549 11.218648 10.596529 11.574142 32 H 7.351810 6.869611 5.485850 4.583911 3.632899 33 H 7.406733 7.254378 2.735852 4.923135 4.572845 34 H 3.017677 2.587304 4.481237 2.440352 2.839838 35 H 6.313055 2.662673 4.490376 6.026129 6.370777 36 H 3.734070 5.618586 3.033863 3.327350 4.060819 37 H 2.444776 6.687323 8.098555 5.282320 6.154102 38 H 4.431795 8.054451 9.373153 7.234163 8.165295 39 H 6.775813 9.898896 11.087523 9.497672 10.454935 40 H 7.123166 9.272942 8.919019 9.030475 9.980810 41 H 4.918316 7.248997 6.647740 6.580808 7.521118 42 H 5.268357 6.497232 2.224434 3.351889 3.512467 43 H 4.667091 6.968245 3.799080 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630795 6.149634 0.000000 10 N 15.700086 14.237175 13.664696 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432672 12 C 1.321201 2.197962 1.339657 7.201549 14.603330 13 C 3.608974 2.433222 1.453643 4.891511 12.322251 14 C 4.483402 2.890712 2.442641 3.774996 11.368306 15 C 4.966190 3.797464 3.315754 3.605315 10.973543 16 C 5.589395 4.292458 4.233199 4.026368 11.131539 17 C 6.173281 5.240932 5.159065 4.839121 11.392879 18 C 6.439099 5.905148 5.525942 5.125023 11.274169 19 C 5.693687 5.403461 4.756963 5.071832 11.464025 20 C 4.805058 4.318280 3.555083 4.523867 11.465660 21 C 5.794076 4.354066 3.769415 2.409212 9.945399 22 C 7.091318 5.402403 5.044857 1.299078 8.870277 23 C 9.187362 7.247059 7.169026 2.303136 7.766413 24 C 9.310731 7.570254 7.251710 1.377638 6.860399 25 C 10.641960 8.983433 8.579004 2.458567 5.385952 26 C 11.818003 10.044658 9.751691 3.743064 4.826412 27 C 13.053037 11.344690 10.983423 4.878415 3.505829 28 C 13.233964 11.694337 11.182571 5.072164 2.591219 29 C 12.203709 10.805765 10.184393 4.219818 3.506383 30 C 10.876508 9.433837 8.845779 2.835659 4.827577 31 C 14.593096 13.098939 12.550474 6.472188 1.157498 32 H 2.150424 2.099996 3.132905 8.590081 16.197470 33 H 2.149049 3.226985 2.129020 7.346407 14.521538 34 H 5.902278 4.281497 4.497592 4.105170 11.208113 35 H 7.472416 6.986924 6.609104 5.580786 11.050935 36 H 6.048108 4.897399 4.045267 2.565997 9.703484 37 H 10.040381 8.016916 8.055384 3.346183 7.734632 38 H 11.857686 9.960254 9.809189 4.102894 5.626935 39 H 13.960911 12.182277 11.890209 5.843237 3.488146 40 H 12.523117 11.279113 10.552420 4.848434 3.489157 41 H 10.101781 8.806670 8.111382 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953964 12.122425 43 H 4.151281 2.777997 2.083207 5.076885 12.376304 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722390 4.145094 2.695377 1.567214 0.000000 16 C 5.119115 5.058556 3.898469 2.589744 1.478807 17 C 5.840239 5.742627 4.984928 3.820047 2.449963 18 C 6.404636 5.876226 5.301486 4.368021 2.816774 19 C 5.879506 4.964884 4.502340 3.883117 2.436574 20 C 4.945187 3.923188 3.175611 2.672040 1.469111 21 C 5.501305 4.801014 2.594303 1.467668 1.580075 22 C 6.623490 6.177550 3.870906 2.617309 2.687447 23 C 8.502751 8.397951 6.064490 4.789599 4.902267 24 C 8.809127 8.383292 6.024070 4.833443 4.741537 25 C 10.211661 9.655734 7.300482 6.185180 5.973819 26 C 11.292598 10.882779 8.498281 7.339367 7.182938 27 C 12.585345 12.073092 9.696012 8.585195 8.356603 28 C 12.903630 12.176253 9.858050 8.844190 8.509098 29 C 11.978362 11.100992 8.854002 7.920746 7.523687 30 C 10.614374 9.797952 7.527552 6.552801 6.198333 31 C 14.300185 13.511608 11.214416 10.236630 9.864617 32 H 1.080583 3.137030 4.464561 4.892514 5.502620 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195889 5.483390 4.174776 2.766820 2.218763 35 H 7.461607 6.923775 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267813 9.315379 7.002116 5.728811 5.881810 38 H 11.217759 11.003845 8.617474 7.404307 7.351749 39 H 13.433025 13.014273 10.619997 9.482267 9.289091 40 H 12.408876 11.374625 9.222723 8.393187 7.925134 41 H 9.943201 8.982203 6.796775 5.918966 5.502746 42 H 4.148554 2.668222 1.085169 2.174632 2.906551 43 H 3.892870 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742176 4.081580 3.659907 2.647775 22 C 3.118969 4.178466 4.709153 4.631647 3.880468 23 C 4.785138 5.668902 6.416718 6.694774 6.158036 24 C 4.863326 5.629858 6.078394 6.235092 5.775629 25 C 6.109165 6.702012 6.964781 7.140314 6.829949 26 C 7.157707 7.722967 8.095725 8.395593 8.120354 27 C 8.362831 8.826858 9.067008 9.361599 9.176831 28 C 8.660541 9.039447 9.057597 9.244997 9.132636 29 C 7.824189 8.191468 8.068136 8.127101 8.012995 30 C 6.522425 6.990645 6.963860 6.999220 6.783732 31 C 10.020199 10.327482 10.262289 10.451577 10.408370 32 H 5.667121 6.319754 7.009592 6.635769 5.801752 33 H 5.513832 6.104632 5.988969 4.901061 3.914422 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478053 4.396283 4.401359 3.723679 2.718979 37 H 5.620593 6.454104 7.289134 7.668450 7.171265 38 H 7.193179 7.819305 8.373692 8.754121 8.428555 39 H 9.210386 9.666816 9.977712 10.339385 10.163862 40 H 8.327909 8.616968 8.316913 8.281135 8.233469 41 H 5.995873 6.453244 6.283480 6.169634 5.937939 42 H 4.304062 5.235825 5.257136 4.249770 2.949832 43 H 4.681011 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228454 32 H 6.332617 7.343036 9.050656 9.479273 10.912343 33 H 5.011421 6.459032 8.787384 8.609846 9.786632 34 H 2.953469 3.075183 4.323905 4.700247 6.035565 35 H 4.926036 5.369084 6.841649 6.420008 7.126917 36 H 1.084759 2.125342 4.475127 3.907336 4.938959 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206992 7.351032 43 H 3.057451 4.072792 6.035225 6.085976 7.359048 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248400 13.644705 12.777363 11.402826 33 H 11.074523 12.194874 12.175692 11.024123 9.776400 34 H 6.941785 8.218896 8.687059 7.990333 6.669829 35 H 8.193548 9.051956 8.975098 8.017502 7.039211 36 H 6.269779 7.328696 7.303778 6.204586 4.915539 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082522 42 H 8.631300 9.739449 9.746836 8.640126 7.374320 43 H 8.484745 9.690231 9.914066 8.977476 7.664006 31 32 33 34 35 31 C 0.000000 32 H 15.055513 0.000000 33 H 13.462516 4.166214 0.000000 34 H 10.077527 5.610828 6.084716 0.000000 35 H 10.094171 8.033228 6.981918 4.187721 0.000000 36 H 8.617827 6.902243 4.883700 3.962513 5.180002 37 H 6.628637 9.736497 9.759991 5.033678 7.658880 38 H 4.579181 11.773219 11.295935 6.817625 8.522586 39 H 2.673493 14.053232 13.177071 8.986847 9.937819 40 H 2.673744 13.256429 11.197335 8.613224 8.210636 41 H 4.593722 10.783835 8.886286 6.289826 6.408519 42 H 11.049271 5.198523 2.576441 4.789094 6.246651 43 H 11.269288 4.796670 3.546155 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633195 2.243273 0.000000 39 H 8.332287 4.693942 2.450941 0.000000 40 H 6.513237 6.336644 4.950816 4.297747 0.000000 41 H 4.096844 4.789742 4.289798 4.949459 2.475537 42 H 2.495792 7.477381 8.881635 10.716319 8.886674 43 H 3.193494 6.906275 8.548528 10.574663 9.391777 41 42 43 41 H 0.000000 42 H 6.535972 0.000000 43 H 7.008024 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200906 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3191380152 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000031 0.000024 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 343. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1212 343. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1940 59. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000999 0.000000128 -0.000000487 2 9 0.000000656 0.000001972 -0.000000454 3 9 0.000001392 -0.000000156 0.000000644 4 8 -0.000000490 -0.000000017 -0.000000166 5 1 -0.000000432 0.000000070 -0.000000228 6 7 0.000000834 -0.000000228 0.000000552 7 7 0.000000008 -0.000000177 0.000000084 8 7 0.000000444 -0.000000484 0.000000369 9 7 -0.000000262 -0.000000198 -0.000000037 10 7 -0.000000690 -0.000000369 0.000000196 11 6 0.000000356 0.000000040 0.000000088 12 6 0.000000889 -0.000000432 0.000000502 13 6 0.000000265 -0.000000711 0.000000365 14 6 0.000000127 -0.000000205 0.000000125 15 6 0.000000476 0.000000226 0.000000125 16 6 0.000000375 0.000000874 -0.000000200 17 6 0.000000682 0.000001387 -0.000000198 18 6 0.000001310 0.000001302 0.000000121 19 6 0.000001497 0.000000761 0.000000397 20 6 0.000001145 0.000000261 0.000000432 21 6 0.000000063 -0.000000224 0.000000089 22 6 -0.000000325 -0.000000144 -0.000000114 23 6 -0.000001231 0.000000037 -0.000000544 24 6 -0.000000711 -0.000000135 -0.000000298 25 6 -0.000000726 -0.000000219 -0.000000262 26 6 -0.000001202 -0.000000109 -0.000000440 27 6 -0.000001167 -0.000000165 -0.000000463 28 6 -0.000000649 -0.000000297 -0.000000141 29 6 -0.000000209 -0.000000498 0.000000100 30 6 -0.000000216 -0.000000290 0.000000084 31 6 -0.000000551 -0.000000621 -0.000000481 32 1 0.000000157 0.000000249 -0.000000004 33 1 0.000001268 -0.000000729 0.000000844 34 1 -0.000000113 0.000000963 -0.000000410 35 1 0.000001553 0.000001565 0.000000074 36 1 0.000000368 -0.000000583 0.000000386 37 1 -0.000001587 0.000000209 -0.000000790 38 1 -0.000001572 0.000000082 -0.000000730 39 1 -0.000001528 -0.000000068 -0.000000671 40 1 0.000000203 -0.000000621 0.000000318 41 1 0.000000148 -0.000000485 0.000000257 42 1 0.000000612 -0.000000903 0.000000615 43 1 -0.000000167 -0.000001055 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001972 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 0.000000318 RMS 0.000000028 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 27 123 DE= -5.28D-11 DEPred=-1.79D-11 R= 2.95D+00 Trust test= 2.95D+00 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00088 0.00216 0.00288 0.00381 0.00963 Eigenvalues --- 0.01207 0.01517 0.01552 0.01596 0.01824 Eigenvalues --- 0.01874 0.01966 0.01992 0.02043 0.02117 Eigenvalues --- 0.02141 0.02170 0.02186 0.02189 0.02217 Eigenvalues --- 0.02233 0.02240 0.02255 0.02312 0.02436 Eigenvalues --- 0.02457 0.02541 0.02592 0.02652 0.02883 Eigenvalues --- 0.03302 0.03892 0.04353 0.05343 0.05625 Eigenvalues --- 0.05811 0.05887 0.06647 0.06742 0.07516 Eigenvalues --- 0.07812 0.08596 0.09205 0.10133 0.12544 Eigenvalues --- 0.13086 0.14405 0.15744 0.15881 0.15948 Eigenvalues --- 0.15999 0.16007 0.16025 0.16035 0.16129 Eigenvalues --- 0.16620 0.17866 0.19689 0.20578 0.21300 Eigenvalues --- 0.21997 0.22432 0.22847 0.22917 0.23995 Eigenvalues --- 0.24274 0.24341 0.24424 0.24694 0.25003 Eigenvalues --- 0.25255 0.25909 0.26187 0.27163 0.28283 Eigenvalues --- 0.29381 0.29974 0.30985 0.31905 0.32503 Eigenvalues --- 0.33234 0.33874 0.34452 0.35029 0.35124 Eigenvalues --- 0.35317 0.35369 0.35427 0.35468 0.35479 Eigenvalues --- 0.35547 0.35639 0.35783 0.35866 0.35991 Eigenvalues --- 0.36023 0.36237 0.36957 0.40907 0.42470 Eigenvalues --- 0.42774 0.43703 0.44651 0.46066 0.46586 Eigenvalues --- 0.47006 0.48262 0.48508 0.49406 0.49928 Eigenvalues --- 0.51149 0.51714 0.52074 0.53205 0.53560 Eigenvalues --- 0.54804 0.56302 0.56910 0.59474 0.60614 Eigenvalues --- 0.65051 0.67923 1.38912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.56994782D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.76648247D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 -0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 A43 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 -0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 -0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85794 0.00000 0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 -0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 -0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09334 0.00000 0.00000 0.00000 0.00000 -0.09334 D76 3.02132 0.00000 0.00000 0.00000 0.00000 3.02133 D77 1.24513 0.00000 0.00000 0.00000 0.00000 1.24514 D78 -1.92339 0.00000 0.00000 0.00000 0.00000 -1.92338 D79 -2.68967 -0.00000 0.00000 0.00000 0.00000 -2.68966 D80 0.42500 0.00000 0.00000 0.00000 0.00000 0.42500 D81 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13932 -0.00000 0.00000 -0.00002 -0.00002 -3.13934 D86 0.00226 -0.00000 0.00000 -0.00002 -0.00002 0.00224 D87 0.00173 -0.00000 0.00000 -0.00002 -0.00002 0.00170 D88 -3.13987 0.00000 0.00000 -0.00002 -0.00002 -3.13990 D89 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D90 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D91 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000012 0.000004 NO Predicted change in Energy=-1.243834D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728849 5.277931 7.316787 2 9 0 -1.125669 7.880293 3.771364 3 9 0 3.832353 9.717976 3.954472 4 8 0 3.138752 5.678178 4.877471 5 1 0 3.377174 5.429822 3.958311 6 7 0 5.322743 7.403093 0.970483 7 7 0 4.498331 5.999976 2.520859 8 7 0 4.998407 7.112434 3.111065 9 7 0 2.015984 7.547908 8.471430 10 7 0 -0.444541 9.372461 15.439509 11 6 0 4.713150 6.224590 1.238929 12 6 0 5.480126 7.934860 2.169660 13 6 0 4.933346 7.261405 4.555589 14 6 0 3.529277 6.988487 5.058573 15 6 0 2.380142 8.044999 4.919167 16 6 0 1.043545 7.521085 4.564353 17 6 0 0.089429 8.349150 4.105261 18 6 0 0.282127 9.779884 4.196173 19 6 0 1.557707 10.217344 4.183361 20 6 0 2.589029 9.396519 4.382468 21 6 0 3.037539 7.616466 6.290599 22 6 0 2.288291 6.928979 7.362205 23 6 0 1.086621 5.483349 8.893707 24 6 0 1.331606 6.744131 9.356561 25 6 0 0.942202 7.293467 10.668429 26 6 0 0.248406 6.521616 11.607179 27 6 0 -0.110395 7.050917 12.833820 28 6 0 0.222775 8.373317 13.143683 29 6 0 0.915665 9.154589 12.215056 30 6 0 1.269350 8.614580 10.990499 31 6 0 -0.146547 8.926232 14.413896 32 1 0 4.420077 5.514098 0.479344 33 1 0 5.925472 8.891644 2.398540 34 1 0 0.837039 6.467182 4.690623 35 1 0 -0.579609 10.399857 4.437278 36 1 0 3.644141 8.421706 6.691002 37 1 0 0.575995 4.668838 9.384845 38 1 0 -0.017449 5.494995 11.384235 39 1 0 -0.647655 6.444917 13.553935 40 1 0 1.173709 10.179447 12.455509 41 1 0 1.805982 9.213378 10.265709 42 1 0 5.276777 8.258779 4.810330 43 1 0 5.594749 6.525120 5.018731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243147 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845749 4.925248 4.201544 0.000000 5 H 3.744251 5.129850 4.312246 0.981520 0.000000 6 N 7.596576 7.046607 4.060066 4.796843 4.075065 7 N 5.585007 6.060424 4.040086 2.739640 1.910062 8 N 5.634138 6.207247 2.976553 2.938639 2.485439 9 N 2.562897 5.663135 5.330225 4.203931 5.167918 10 N 9.352401 11.782874 12.260394 11.749228 12.726658 11 C 6.836854 6.576199 4.511510 4.002035 3.132335 12 C 6.901034 6.797423 3.013339 4.231653 3.727854 13 C 4.671957 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959899 1.379209 1.913936 15 C 3.718794 3.692600 2.416279 2.485773 2.959133 16 C 3.616252 2.337382 3.602184 2.807889 3.191629 17 C 4.736453 1.344537 3.988220 4.126592 4.399243 18 C 5.665582 2.402249 3.558983 5.044647 5.344056 19 C 5.851961 3.582187 2.340037 4.856492 5.126546 20 C 5.129611 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873239 3.241228 2.400861 3.215016 22 C 1.743846 5.045222 4.666398 2.908898 3.875518 23 C 1.715031 6.072723 7.061667 4.514349 5.441290 24 C 2.543270 6.206730 6.654326 4.946138 5.920546 25 C 3.989323 7.224263 7.701197 6.400717 7.377530 26 C 4.705945 8.070569 9.034673 7.372547 8.335850 27 C 6.079799 9.156788 10.074785 8.703152 9.672940 28 C 6.767746 9.481653 9.963873 9.170439 10.148175 29 C 6.299427 8.779910 8.778481 8.418296 9.386520 30 C 4.984027 7.641414 7.569157 7.034645 8.002330 31 C 8.197326 10.738536 11.218648 10.596530 11.574142 32 H 7.351810 6.869612 5.485847 4.583911 3.632899 33 H 7.406734 7.254382 2.735853 4.923136 4.572845 34 H 3.017679 2.587304 4.481237 2.440352 2.839839 35 H 6.313057 2.662673 4.490376 6.026129 6.370777 36 H 3.734069 5.618586 3.033864 3.327350 4.060818 37 H 2.444776 6.687322 8.098556 5.282320 6.154102 38 H 4.431795 8.054415 9.373149 7.234164 8.165296 39 H 6.775813 9.898864 11.087519 9.497673 10.454936 40 H 7.123166 9.272952 8.919023 9.030475 9.980810 41 H 4.918316 7.249015 6.647745 6.580807 7.521118 42 H 5.268356 6.497232 2.224434 3.351889 3.512467 43 H 4.667089 6.968245 3.799081 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630795 6.149634 0.000000 10 N 15.700086 14.237175 13.664697 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201550 14.603331 13 C 3.608974 2.433222 1.453643 4.891512 12.322254 14 C 4.483403 2.890712 2.442641 3.774997 11.368306 15 C 4.966190 3.797463 3.315754 3.605314 10.973540 16 C 5.589397 4.292457 4.233199 4.026365 11.131532 17 C 6.173283 5.240932 5.159066 4.839116 11.392869 18 C 6.439100 5.905147 5.525943 5.125018 11.274159 19 C 5.693688 5.403460 4.756963 5.071829 11.464017 20 C 4.805058 4.318279 3.555083 4.523865 11.465656 21 C 5.794076 4.354066 3.769415 2.409212 9.945399 22 C 7.091318 5.402403 5.044857 1.299078 8.870277 23 C 9.187362 7.247059 7.169027 2.303136 7.766413 24 C 9.310731 7.570254 7.251711 1.377638 6.860398 25 C 10.641960 8.983433 8.579005 2.458567 5.385952 26 C 11.818003 10.044659 9.751694 3.743064 4.826412 27 C 13.053038 11.344691 10.983425 4.878415 3.505829 28 C 13.233964 11.694337 11.182572 5.072164 2.591219 29 C 12.203709 10.805764 10.184392 4.219818 3.506383 30 C 10.876508 9.433837 8.845779 2.835659 4.827576 31 C 14.593096 13.098939 12.550475 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197469 33 H 2.149049 3.226985 2.129020 7.346408 14.521539 34 H 5.902280 4.281497 4.497593 4.105166 11.208106 35 H 7.472417 6.986923 6.609104 5.580780 11.050922 36 H 6.048108 4.897398 4.045266 2.565997 9.703485 37 H 10.040381 8.016916 8.055384 3.346183 7.734632 38 H 11.857686 9.960256 9.809193 4.102894 5.626935 39 H 13.960911 12.182279 11.890212 5.843237 3.488146 40 H 12.523116 11.279112 10.552418 4.848434 3.489157 41 H 10.101781 8.806668 8.111380 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953965 12.122427 43 H 4.151281 2.777997 2.083207 5.076887 12.376308 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722389 4.145095 2.695377 1.567214 0.000000 16 C 5.119115 5.058558 3.898469 2.589744 1.478807 17 C 5.840240 5.742629 4.984929 3.820047 2.449963 18 C 6.404636 5.876228 5.301486 4.368021 2.816774 19 C 5.879505 4.964885 4.502340 3.883117 2.436574 20 C 4.945186 3.923188 3.175611 2.672040 1.469110 21 C 5.501305 4.801014 2.594303 1.467668 1.580075 22 C 6.623490 6.177551 3.870906 2.617309 2.687447 23 C 8.502751 8.397952 6.064490 4.789599 4.902266 24 C 8.809127 8.383293 6.024071 4.833443 4.741535 25 C 10.211661 9.655735 7.300484 6.185180 5.973817 26 C 11.292598 10.882781 8.498286 7.339368 7.182931 27 C 12.585345 12.073094 9.696017 8.585195 8.356597 28 C 12.903630 12.176254 9.858052 8.844191 8.509095 29 C 11.978362 11.100992 8.854001 7.920746 7.523688 30 C 10.614374 9.797952 7.527550 6.552800 6.198335 31 C 14.300185 13.511609 11.214418 10.236630 9.864614 32 H 1.080583 3.137030 4.464561 4.892513 5.502619 33 H 3.150809 1.079886 2.880078 4.054569 4.431673 34 H 5.195890 5.483392 4.174776 2.766820 2.218763 35 H 7.461607 6.923777 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267813 9.315379 7.002116 5.728811 5.881810 38 H 11.217759 11.003848 8.617481 7.404308 7.351739 39 H 13.433025 13.014275 10.620003 9.482268 9.289082 40 H 12.408876 11.374625 9.222720 8.393187 7.925137 41 H 9.943201 8.982202 6.796769 5.918965 5.502752 42 H 4.148554 2.668222 1.085169 2.174632 2.906551 43 H 3.892870 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742176 4.081580 3.659907 2.647775 22 C 3.118967 4.178464 4.709152 4.631646 3.880467 23 C 4.785137 5.668899 6.416716 6.694773 6.158036 24 C 4.863322 5.629853 6.078389 6.235089 5.775628 25 C 6.109160 6.702005 6.964774 7.140309 6.829947 26 C 7.157694 7.722948 8.095706 8.395579 8.120347 27 C 8.362818 8.826839 9.066989 9.361585 9.176824 28 C 8.660535 9.039438 9.057588 9.244991 9.132633 29 C 7.824190 8.191470 8.068138 8.127103 8.012996 30 C 6.522429 6.990649 6.963865 6.999224 6.783735 31 C 10.020193 10.327472 10.262278 10.451570 10.408367 32 H 5.667121 6.319754 7.009591 6.635768 5.801750 33 H 5.513835 6.104636 5.988972 4.901064 3.914424 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396282 4.401359 3.723679 2.718980 37 H 5.620593 6.454103 7.289134 7.668450 7.171265 38 H 7.193160 7.819277 8.373665 8.754101 8.428544 39 H 9.210369 9.666791 9.977686 10.339367 10.163852 40 H 8.327915 8.616977 8.316923 8.281143 8.233474 41 H 5.995884 6.453260 6.283497 6.169648 5.937948 42 H 4.304062 5.235825 5.257136 4.249770 2.949832 43 H 4.681011 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332617 7.343036 9.050656 9.479273 10.912342 33 H 5.011422 6.459033 8.787385 8.609847 9.786634 34 H 2.953469 3.075181 4.323903 4.700243 6.035559 35 H 4.926036 5.369082 6.841647 6.420002 7.126908 36 H 1.084759 2.125342 4.475127 3.907337 4.938960 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760063 4.148673 6.475677 6.206992 7.351034 43 H 3.057451 4.072793 6.035225 6.085978 7.359051 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248399 13.644704 12.777363 11.402826 33 H 11.074526 12.194877 12.175693 11.024123 9.776399 34 H 6.941772 8.218884 8.687053 7.990334 6.669831 35 H 8.193525 9.051933 8.975087 8.017504 7.039217 36 H 6.269781 7.328699 7.303779 6.204585 4.915538 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631304 9.739454 9.746838 8.640125 7.374318 43 H 8.484754 9.690240 9.914070 8.977474 7.664003 31 32 33 34 35 31 C 0.000000 32 H 15.055512 0.000000 33 H 13.462518 4.166214 0.000000 34 H 10.077520 5.610828 6.084719 0.000000 35 H 10.094158 8.033227 6.981922 4.187721 0.000000 36 H 8.617828 6.902242 4.883701 3.962512 5.180002 37 H 6.628637 9.736497 9.759992 5.033677 7.658879 38 H 4.579181 11.773217 11.295939 6.817605 8.522553 39 H 2.673493 14.053230 13.177075 8.986831 9.937788 40 H 2.673744 13.256429 11.197334 8.613229 8.210648 41 H 4.593721 10.783835 8.886285 6.289835 6.408541 42 H 11.049273 5.198523 2.576441 4.789094 6.246651 43 H 11.269292 4.796671 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633198 2.243273 0.000000 39 H 8.332291 4.693942 2.450941 0.000000 40 H 6.513235 6.336644 4.950816 4.297747 0.000000 41 H 4.096841 4.789742 4.289798 4.949459 2.475537 42 H 2.495792 7.477381 8.881642 10.716326 8.886670 43 H 3.193494 6.906274 8.548542 10.574675 9.391771 41 42 43 41 H 0.000000 42 H 6.535966 0.000000 43 H 7.008015 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200907 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3192690666 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000020 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2633. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1190 248. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1845 675. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001018 0.000000134 -0.000000507 2 9 0.000000530 0.000001927 -0.000000496 3 9 0.000001246 -0.000000178 0.000000690 4 8 -0.000000483 -0.000000078 -0.000000168 5 1 -0.000000436 0.000000056 -0.000000223 6 7 0.000000851 -0.000000223 0.000000526 7 7 0.000000021 -0.000000180 0.000000079 8 7 0.000000455 -0.000000441 0.000000385 9 7 -0.000000233 -0.000000215 0.000000003 10 7 -0.000000646 -0.000000455 0.000000027 11 6 0.000000350 0.000000015 0.000000086 12 6 0.000000870 -0.000000463 0.000000555 13 6 0.000000253 -0.000000715 0.000000367 14 6 0.000000119 -0.000000117 0.000000073 15 6 0.000000362 0.000000267 0.000000068 16 6 0.000000418 0.000000883 -0.000000164 17 6 0.000000837 0.000001235 -0.000000126 18 6 0.000001320 0.000001369 0.000000064 19 6 0.000001702 0.000000697 0.000000417 20 6 0.000001197 0.000000347 0.000000368 21 6 0.000000056 -0.000000226 0.000000135 22 6 -0.000000349 -0.000000187 -0.000000093 23 6 -0.000001213 0.000000056 -0.000000564 24 6 -0.000000725 -0.000000099 -0.000000305 25 6 -0.000000717 -0.000000193 -0.000000249 26 6 -0.000001192 -0.000000092 -0.000000466 27 6 -0.000001129 -0.000000102 -0.000000439 28 6 -0.000000674 -0.000000312 -0.000000093 29 6 -0.000000250 -0.000000513 0.000000129 30 6 -0.000000229 -0.000000344 0.000000060 31 6 -0.000000569 -0.000000544 -0.000000359 32 1 0.000000156 0.000000257 -0.000000016 33 1 0.000001254 -0.000000741 0.000000836 34 1 -0.000000116 0.000000998 -0.000000426 35 1 0.000001484 0.000001622 0.000000108 36 1 0.000000383 -0.000000560 0.000000391 37 1 -0.000001594 0.000000196 -0.000000787 38 1 -0.000001540 0.000000056 -0.000000725 39 1 -0.000001491 -0.000000083 -0.000000659 40 1 0.000000171 -0.000000616 0.000000300 41 1 0.000000116 -0.000000470 0.000000231 42 1 0.000000610 -0.000000900 0.000000619 43 1 -0.000000154 -0.000001066 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 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 0.000000154 RMS 0.000000039 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 27 124 DE= -3.18D-12 DEPred=-1.24D-12 R= 2.56D+00 Trust test= 2.56D+00 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00066 0.00214 0.00266 0.00392 0.00980 Eigenvalues --- 0.01211 0.01526 0.01579 0.01609 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02184 0.02189 0.02217 Eigenvalues --- 0.02233 0.02240 0.02255 0.02308 0.02454 Eigenvalues --- 0.02457 0.02540 0.02593 0.02654 0.02885 Eigenvalues --- 0.03369 0.03887 0.04339 0.05335 0.05625 Eigenvalues --- 0.05822 0.05884 0.06642 0.06740 0.07516 Eigenvalues --- 0.07833 0.08605 0.09197 0.10169 0.12599 Eigenvalues --- 0.13124 0.14368 0.15812 0.15883 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16041 0.16139 Eigenvalues --- 0.16745 0.17867 0.19772 0.20575 0.21298 Eigenvalues --- 0.22014 0.22521 0.22845 0.22919 0.24007 Eigenvalues --- 0.24297 0.24340 0.24446 0.24750 0.25006 Eigenvalues --- 0.25258 0.25910 0.26181 0.27377 0.28363 Eigenvalues --- 0.29481 0.29958 0.31262 0.31950 0.32499 Eigenvalues --- 0.33228 0.33880 0.34490 0.35050 0.35124 Eigenvalues --- 0.35319 0.35369 0.35438 0.35462 0.35478 Eigenvalues --- 0.35539 0.35644 0.35778 0.35868 0.35991 Eigenvalues --- 0.36032 0.36234 0.36944 0.40947 0.42543 Eigenvalues --- 0.42775 0.43891 0.44664 0.46066 0.46607 Eigenvalues --- 0.47007 0.48267 0.48525 0.49633 0.50046 Eigenvalues --- 0.51155 0.51866 0.52097 0.53220 0.53877 Eigenvalues --- 0.54939 0.56299 0.57092 0.59446 0.60657 Eigenvalues --- 0.65048 0.67870 1.39594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.13743060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13084 0.86916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 -0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 -0.00000 0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 -0.00000 2.60336 R15 2.18736 0.00000 -0.00000 0.00000 -0.00000 2.18736 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 2.86522 0.00000 -0.00000 0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 -0.00000 0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 0.00000 1.86981 A3 1.79676 0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 -0.00000 0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 -0.00000 1.90185 A18 1.96128 0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 0.00000 -0.00000 1.97106 A22 2.00552 0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 -0.00000 0.00000 -0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 0.00000 2.08275 A33 2.09987 0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10770 0.00000 -0.00000 0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 A39 2.17257 0.00000 -0.00000 0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11431 -0.00000 -0.00000 0.00000 -0.00000 2.11431 A43 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 -0.00000 0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 0.00000 -0.00000 1.93019 A48 1.94048 0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 -0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 A77 3.14186 0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 -0.00000 0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 0.00000 -3.13155 D12 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 -0.00000 0.00000 -0.00000 -0.87137 D21 -3.02772 0.00000 -0.00000 0.00000 -0.00000 -3.02773 D22 1.18529 -0.00000 -0.00000 0.00000 -0.00000 1.18529 D23 2.25165 0.00000 -0.00000 0.00000 -0.00000 2.25165 D24 0.09529 -0.00000 -0.00000 0.00000 -0.00000 0.09529 D25 -1.97488 -0.00000 -0.00000 0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 -0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85794 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 -0.00000 0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 0.00000 -0.00000 0.00000 0.10018 D44 2.67303 0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 -0.00000 0.00000 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 -0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 -0.00000 0.00000 -0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 -0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 0.00000 -0.00000 0.03502 D54 3.04466 0.00000 -0.00000 0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 -0.00000 0.00000 -0.00000 -2.51650 D56 0.49314 0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 0.00000 -0.00000 0.00000 -0.00000 1.19642 D58 -2.07713 0.00000 -0.00000 0.00000 -0.00000 -2.07713 D59 -0.21352 0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 -0.00000 0.00000 0.00000 -2.56588 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 -0.00000 0.00000 -0.00000 3.13343 D64 -0.20372 0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 -0.00000 0.00000 0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 0.00000 0.00000 2.69313 D73 2.76420 0.00000 0.00000 -0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09334 0.00000 -0.00000 0.00000 -0.00000 -0.09334 D76 3.02133 -0.00000 -0.00000 0.00000 -0.00000 3.02133 D77 1.24514 0.00000 -0.00000 0.00000 -0.00000 1.24514 D78 -1.92338 0.00000 -0.00000 0.00000 -0.00000 -1.92338 D79 -2.68966 0.00000 -0.00000 0.00000 -0.00000 -2.68966 D80 0.42500 0.00000 -0.00000 0.00000 -0.00000 0.42500 D81 0.00549 -0.00000 0.00000 -0.00000 0.00000 0.00550 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13934 0.00000 0.00002 -0.00000 0.00002 -3.13932 D86 0.00224 0.00000 0.00002 -0.00000 0.00002 0.00226 D87 0.00170 0.00000 0.00002 0.00000 0.00002 0.00172 D88 -3.13990 0.00000 0.00002 0.00000 0.00002 -3.13988 D89 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000011 0.000004 NO Predicted change in Energy=-1.035789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728844 5.277932 7.316786 2 9 0 -1.125668 7.880303 3.771362 3 9 0 3.832359 9.717974 3.954475 4 8 0 3.138748 5.678178 4.877470 5 1 0 3.377170 5.429821 3.958309 6 7 0 5.322743 7.403091 0.970483 7 7 0 4.498328 5.999974 2.520859 8 7 0 4.998407 7.112431 3.111065 9 7 0 2.015985 7.547907 8.471431 10 7 0 -0.444543 9.372461 15.439508 11 6 0 4.713147 6.224589 1.238928 12 6 0 5.480127 7.934857 2.169661 13 6 0 4.933346 7.261401 4.555590 14 6 0 3.529276 6.988486 5.058573 15 6 0 2.380144 8.045000 4.919167 16 6 0 1.043546 7.521090 4.564352 17 6 0 0.089432 8.349157 4.105260 18 6 0 0.282133 9.779890 4.196173 19 6 0 1.557714 10.217348 4.183362 20 6 0 2.589034 9.396520 4.382470 21 6 0 3.037539 7.616464 6.290599 22 6 0 2.288289 6.928979 7.362205 23 6 0 1.086617 5.483350 8.893706 24 6 0 1.331605 6.744131 9.356561 25 6 0 0.942202 7.293466 10.668429 26 6 0 0.248423 6.521609 11.607187 27 6 0 -0.110378 7.050910 12.833828 28 6 0 0.222773 8.373316 13.143683 29 6 0 0.915647 9.154595 12.215048 30 6 0 1.269332 8.614585 10.990492 31 6 0 -0.146549 8.926231 14.413896 32 1 0 4.420073 5.514099 0.479343 33 1 0 5.925475 8.891639 2.398542 34 1 0 0.837037 6.467187 4.690622 35 1 0 -0.579602 10.399866 4.437278 36 1 0 3.644143 8.421703 6.691003 37 1 0 0.575988 4.668839 9.384842 38 1 0 -0.017417 5.494982 11.384249 39 1 0 -0.647625 6.444905 13.553949 40 1 0 1.173678 10.179457 12.455495 41 1 0 1.805951 9.213387 10.265696 42 1 0 5.276780 8.258773 4.810331 43 1 0 5.594747 6.525113 5.018731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243148 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845749 4.925248 4.201544 0.000000 5 H 3.744250 5.129849 4.312246 0.981520 0.000000 6 N 7.596576 7.046606 4.060066 4.796843 4.075065 7 N 5.585007 6.060423 4.040087 2.739640 1.910062 8 N 5.634138 6.207247 2.976553 2.938639 2.485439 9 N 2.562897 5.663136 5.330225 4.203931 5.167918 10 N 9.352401 11.782873 12.260394 11.749228 12.726658 11 C 6.836854 6.576197 4.511510 4.002035 3.132336 12 C 6.901033 6.797422 3.013339 4.231653 3.727854 13 C 4.671957 6.140822 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718794 3.692600 2.416279 2.485773 2.959133 16 C 3.616252 2.337382 3.602184 2.807889 3.191629 17 C 4.736453 1.344537 3.988221 4.126592 4.399242 18 C 5.665583 2.402249 3.558983 5.044646 5.344056 19 C 5.851962 3.582187 2.340037 4.856492 5.126546 20 C 5.129611 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873239 3.241228 2.400861 3.215016 22 C 1.743846 5.045222 4.666398 2.908898 3.875517 23 C 1.715031 6.072725 7.061667 4.514349 5.441290 24 C 2.543270 6.206732 6.654326 4.946138 5.920546 25 C 3.989323 7.224264 7.701197 6.400717 7.377530 26 C 4.705945 8.070583 9.034675 7.372546 8.335849 27 C 6.079799 9.156800 10.074786 8.703152 9.672939 28 C 6.767746 9.481653 9.963872 9.170439 10.148175 29 C 6.299427 8.779898 8.778478 8.418296 9.386521 30 C 4.984027 7.641402 7.569154 7.034645 8.002330 31 C 8.197326 10.738536 11.218647 10.596530 11.574142 32 H 7.351810 6.869611 5.485847 4.583911 3.632899 33 H 7.406734 7.254381 2.735853 4.923136 4.572845 34 H 3.017679 2.587304 4.481237 2.440352 2.839838 35 H 6.313057 2.662673 4.490376 6.026129 6.370776 36 H 3.734069 5.618586 3.033863 3.327350 4.060818 37 H 2.444776 6.687322 8.098556 5.282320 6.154102 38 H 4.431795 8.054441 9.373152 7.234163 8.165296 39 H 6.775813 9.898883 11.087522 9.497672 10.454935 40 H 7.123166 9.272932 8.919019 9.030475 9.980811 41 H 4.918316 7.248991 6.647740 6.580808 7.521119 42 H 5.268356 6.497232 2.224434 3.351889 3.512467 43 H 4.667089 6.968245 3.799080 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149634 0.000000 10 N 15.700086 14.237175 13.664697 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201549 14.603331 13 C 3.608974 2.433222 1.453643 4.891512 12.322254 14 C 4.483403 2.890712 2.442641 3.774997 11.368306 15 C 4.966190 3.797463 3.315753 3.605314 10.973540 16 C 5.589396 4.292457 4.233199 4.026365 11.131532 17 C 6.173282 5.240931 5.159065 4.839117 11.392869 18 C 6.439099 5.905146 5.525942 5.125019 11.274158 19 C 5.693687 5.403459 4.756963 5.071830 11.464017 20 C 4.805058 4.318279 3.555083 4.523865 11.465656 21 C 5.794076 4.354066 3.769415 2.409212 9.945399 22 C 7.091318 5.402403 5.044857 1.299078 8.870277 23 C 9.187362 7.247058 7.169027 2.303136 7.766413 24 C 9.310731 7.570253 7.251710 1.377638 6.860398 25 C 10.641960 8.983433 8.579005 2.458567 5.385952 26 C 11.818003 10.044658 9.751692 3.743064 4.826412 27 C 13.053037 11.344690 10.983424 4.878415 3.505829 28 C 13.233964 11.694337 11.182572 5.072164 2.591219 29 C 12.203709 10.805765 10.184394 4.219818 3.506383 30 C 10.876508 9.433838 8.845780 2.835659 4.827576 31 C 14.593096 13.098939 12.550475 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197469 33 H 2.149049 3.226985 2.129020 7.346408 14.521540 34 H 5.902279 4.281497 4.497593 4.105166 11.208106 35 H 7.472416 6.986923 6.609104 5.580782 11.050922 36 H 6.048108 4.897398 4.045267 2.565997 9.703486 37 H 10.040381 8.016916 8.055384 3.346183 7.734632 38 H 11.857686 9.960255 9.809190 4.102894 5.626935 39 H 13.960911 12.182278 11.890210 5.843237 3.488146 40 H 12.523117 11.279113 10.552421 4.848434 3.489157 41 H 10.101781 8.806670 8.111383 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953965 12.122427 43 H 4.151281 2.777997 2.083207 5.076887 12.376309 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722389 4.145095 2.695377 1.567214 0.000000 16 C 5.119115 5.058557 3.898469 2.589744 1.478807 17 C 5.840239 5.742628 4.984929 3.820047 2.449963 18 C 6.404635 5.876227 5.301486 4.368021 2.816774 19 C 5.879504 4.964885 4.502340 3.883117 2.436574 20 C 4.945185 3.923188 3.175611 2.672040 1.469110 21 C 5.501305 4.801014 2.594303 1.467668 1.580075 22 C 6.623490 6.177550 3.870906 2.617309 2.687447 23 C 8.502751 8.397952 6.064490 4.789599 4.902267 24 C 8.809127 8.383293 6.024071 4.833443 4.741535 25 C 10.211661 9.655734 7.300484 6.185180 5.973817 26 C 11.292598 10.882780 8.498283 7.339367 7.182935 27 C 12.585345 12.073093 9.696014 8.585195 8.356600 28 C 12.903630 12.176254 9.858052 8.844191 8.509095 29 C 11.978362 11.100993 8.854005 7.920746 7.523685 30 C 10.614374 9.797953 7.527554 6.552801 6.198331 31 C 14.300185 13.511609 11.214419 10.236631 9.864614 32 H 1.080583 3.137030 4.464561 4.892513 5.502619 33 H 3.150809 1.079886 2.880078 4.054568 4.431672 34 H 5.195890 5.483391 4.174776 2.766820 2.218762 35 H 7.461606 6.923776 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267813 9.315379 7.002116 5.728811 5.881810 38 H 11.217759 11.003846 8.617476 7.404307 7.351747 39 H 13.433025 13.014274 10.619999 9.482268 9.289087 40 H 12.408876 11.374626 9.222725 8.393188 7.925131 41 H 9.943201 8.982204 6.796776 5.918966 5.502744 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742176 4.081580 3.659907 2.647775 22 C 3.118968 4.178464 4.709152 4.631646 3.880467 23 C 4.785137 5.668901 6.416718 6.694774 6.158036 24 C 4.863323 5.629855 6.078391 6.235090 5.775628 25 C 6.109160 6.702006 6.964775 7.140310 6.829947 26 C 7.157702 7.722960 8.095718 8.395588 8.120352 27 C 8.362825 8.826849 9.067000 9.361593 9.176828 28 C 8.660535 9.039438 9.057588 9.244991 9.132633 29 C 7.824183 8.191460 8.068128 8.127095 8.012992 30 C 6.522421 6.990639 6.963854 6.999216 6.783729 31 C 10.020192 10.327471 10.262278 10.451570 10.408366 32 H 5.667120 6.319753 7.009590 6.635767 5.801750 33 H 5.513834 6.104635 5.988971 4.901063 3.914424 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396282 4.401359 3.723679 2.718979 37 H 5.620593 6.454104 7.289134 7.668450 7.171265 38 H 7.193174 7.819297 8.373685 8.754116 8.428553 39 H 9.210379 9.666806 9.977703 10.339378 10.163859 40 H 8.327904 8.616961 8.316905 8.281129 8.233466 41 H 5.995870 6.453240 6.283475 6.169631 5.937938 42 H 4.304062 5.235826 5.257136 4.249771 2.949833 43 H 4.681011 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332617 7.343035 9.050656 9.479273 10.912342 33 H 5.011422 6.459032 8.787385 8.609847 9.786634 34 H 2.953469 3.075181 4.323903 4.700243 6.035560 35 H 4.926036 5.369083 6.841649 6.420004 7.126910 36 H 1.084759 2.125342 4.475127 3.907337 4.938960 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206992 7.351034 43 H 3.057451 4.072793 6.035225 6.085977 7.359051 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248399 13.644704 12.777362 11.402825 33 H 11.074525 12.194876 12.175693 11.024124 9.776401 34 H 6.941779 8.218889 8.687053 7.990328 6.669825 35 H 8.193539 9.051946 8.975087 8.017492 7.039204 36 H 6.269780 7.328697 7.303779 6.204587 4.915540 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631301 9.739451 9.746838 8.640128 7.374322 43 H 8.484748 9.690236 9.914071 8.977480 7.664009 31 32 33 34 35 31 C 0.000000 32 H 15.055512 0.000000 33 H 13.462518 4.166214 0.000000 34 H 10.077519 5.610828 6.084718 0.000000 35 H 10.094158 8.033226 6.981921 4.187721 0.000000 36 H 8.617828 6.902242 4.883701 3.962512 5.180002 37 H 6.628637 9.736497 9.759992 5.033677 7.658880 38 H 4.579181 11.773218 11.295936 6.817619 8.522578 39 H 2.673493 14.053230 13.177073 8.986840 9.937808 40 H 2.673744 13.256427 11.197337 8.613219 8.210626 41 H 4.593721 10.783834 8.886287 6.289823 6.408514 42 H 11.049274 5.198523 2.576441 4.789095 6.246651 43 H 11.269293 4.796670 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633195 2.243273 0.000000 39 H 8.332289 4.693942 2.450941 0.000000 40 H 6.513238 6.336644 4.950816 4.297747 0.000000 41 H 4.096845 4.789742 4.289799 4.949459 2.475537 42 H 2.495792 7.477381 8.881636 10.716322 8.886676 43 H 3.193494 6.906274 8.548531 10.574668 9.391781 41 42 43 41 H 0.000000 42 H 6.535973 0.000000 43 H 7.008027 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200908 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3192884607 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2344 42. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001007 0.000000114 -0.000000491 2 9 0.000000646 0.000001954 -0.000000458 3 9 0.000001357 -0.000000149 0.000000651 4 8 -0.000000481 -0.000000051 -0.000000179 5 1 -0.000000431 0.000000065 -0.000000215 6 7 0.000000855 -0.000000208 0.000000499 7 7 0.000000034 -0.000000164 0.000000076 8 7 0.000000432 -0.000000482 0.000000379 9 7 -0.000000271 -0.000000212 -0.000000018 10 7 -0.000000626 -0.000000477 -0.000000031 11 6 0.000000346 0.000000008 0.000000131 12 6 0.000000871 -0.000000461 0.000000546 13 6 0.000000250 -0.000000719 0.000000352 14 6 0.000000114 -0.000000179 0.000000097 15 6 0.000000469 0.000000215 0.000000129 16 6 0.000000328 0.000000900 -0.000000213 17 6 0.000000728 0.000001353 -0.000000184 18 6 0.000001340 0.000001300 0.000000111 19 6 0.000001522 0.000000736 0.000000396 20 6 0.000001153 0.000000334 0.000000398 21 6 0.000000070 -0.000000231 0.000000124 22 6 -0.000000344 -0.000000165 -0.000000094 23 6 -0.000001194 0.000000067 -0.000000554 24 6 -0.000000739 -0.000000109 -0.000000297 25 6 -0.000000720 -0.000000199 -0.000000247 26 6 -0.000001217 -0.000000072 -0.000000518 27 6 -0.000001209 -0.000000203 -0.000000494 28 6 -0.000000646 -0.000000349 -0.000000183 29 6 -0.000000133 -0.000000463 0.000000067 30 6 -0.000000187 -0.000000387 0.000000060 31 6 -0.000000646 -0.000000441 -0.000000109 32 1 0.000000157 0.000000255 -0.000000020 33 1 0.000001259 -0.000000726 0.000000841 34 1 -0.000000111 0.000000955 -0.000000416 35 1 0.000001542 0.000001585 0.000000089 36 1 0.000000383 -0.000000559 0.000000393 37 1 -0.000001586 0.000000199 -0.000000788 38 1 -0.000001600 0.000000089 -0.000000743 39 1 -0.000001560 -0.000000058 -0.000000666 40 1 0.000000226 -0.000000623 0.000000343 41 1 0.000000170 -0.000000490 0.000000266 42 1 0.000000612 -0.000000890 0.000000622 43 1 -0.000000158 -0.000001061 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001954 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 0.000000239 RMS 0.000000044 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 27 125 DE= 1.18D-11 DEPred=-1.04D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00150 0.00219 0.00312 0.00377 0.00936 Eigenvalues --- 0.01206 0.01490 0.01541 0.01602 0.01824 Eigenvalues --- 0.01874 0.01968 0.01992 0.02042 0.02117 Eigenvalues --- 0.02140 0.02163 0.02172 0.02189 0.02217 Eigenvalues --- 0.02233 0.02240 0.02255 0.02316 0.02422 Eigenvalues --- 0.02460 0.02541 0.02592 0.02652 0.02848 Eigenvalues --- 0.03291 0.03888 0.04396 0.05364 0.05625 Eigenvalues --- 0.05813 0.05877 0.06641 0.06728 0.07516 Eigenvalues --- 0.07798 0.08533 0.09187 0.10127 0.12527 Eigenvalues --- 0.13056 0.14370 0.15718 0.15881 0.15949 Eigenvalues --- 0.15995 0.16007 0.16015 0.16025 0.16127 Eigenvalues --- 0.16600 0.17864 0.19752 0.20566 0.21298 Eigenvalues --- 0.21989 0.22423 0.22845 0.22917 0.23992 Eigenvalues --- 0.24228 0.24340 0.24394 0.24678 0.25001 Eigenvalues --- 0.25253 0.25873 0.26182 0.27110 0.28275 Eigenvalues --- 0.29299 0.29950 0.30860 0.31884 0.32486 Eigenvalues --- 0.33230 0.33876 0.34427 0.35034 0.35123 Eigenvalues --- 0.35296 0.35369 0.35427 0.35462 0.35478 Eigenvalues --- 0.35542 0.35630 0.35779 0.35856 0.35991 Eigenvalues --- 0.36022 0.36231 0.36939 0.40875 0.42442 Eigenvalues --- 0.42774 0.43403 0.44623 0.46067 0.46557 Eigenvalues --- 0.47008 0.48253 0.48503 0.49301 0.49951 Eigenvalues --- 0.51152 0.51517 0.52082 0.53080 0.53532 Eigenvalues --- 0.54827 0.56300 0.56902 0.59442 0.60596 Eigenvalues --- 0.65048 0.67869 1.35221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-6.34783176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40733 0.59267 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 0.00000 0.00000 2.08083 A30 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 0.00000 0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 -0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 -0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25165 -0.00000 0.00000 -0.00000 0.00000 2.25165 D24 0.09529 -0.00000 0.00000 -0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 0.00000 -0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 0.00000 0.00000 -0.00000 0.00000 0.00156 D29 -3.14051 0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 -0.00000 0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 -0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 -0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 0.00000 0.00000 -2.56588 D61 2.31372 -0.00000 -0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 0.00000 0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09334 -0.00000 0.00000 -0.00000 -0.00000 -0.09334 D76 3.02133 0.00000 0.00000 -0.00000 -0.00000 3.02133 D77 1.24514 -0.00000 0.00000 -0.00000 -0.00000 1.24513 D78 -1.92338 -0.00000 0.00000 -0.00000 -0.00000 -1.92339 D79 -2.68966 -0.00000 0.00000 -0.00000 -0.00000 -2.68967 D80 0.42500 -0.00000 0.00000 -0.00000 -0.00000 0.42500 D81 0.00550 0.00000 -0.00000 0.00000 -0.00000 0.00550 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13932 -0.00000 -0.00001 -0.00000 -0.00001 -3.13933 D86 0.00226 -0.00000 -0.00001 0.00000 -0.00001 0.00225 D87 0.00172 -0.00000 -0.00001 0.00000 -0.00001 0.00171 D88 -3.13988 -0.00000 -0.00001 0.00000 -0.00001 -3.13989 D89 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D90 0.00051 -0.00000 -0.00000 0.00000 -0.00000 0.00051 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D93 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 -0.00000 0.00000 -0.00039 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 0.00000 0.00000 -0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.020903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728843 5.277934 7.316785 2 9 0 -1.125669 7.880295 3.771360 3 9 0 3.832354 9.717975 3.954471 4 8 0 3.138750 5.678179 4.877472 5 1 0 3.377173 5.429822 3.958311 6 7 0 5.322745 7.403091 0.970484 7 7 0 4.498332 5.999975 2.520861 8 7 0 4.998408 7.112433 3.111066 9 7 0 2.015984 7.547909 8.471431 10 7 0 -0.444538 9.372459 15.439511 11 6 0 4.713151 6.224589 1.238930 12 6 0 5.480127 7.934858 2.169661 13 6 0 4.933346 7.261405 4.555591 14 6 0 3.529276 6.988488 5.058573 15 6 0 2.380142 8.044999 4.919166 16 6 0 1.043545 7.521087 4.564350 17 6 0 0.089430 8.349151 4.105258 18 6 0 0.282128 9.779885 4.196169 19 6 0 1.557709 10.217345 4.183359 20 6 0 2.589029 9.396519 4.382467 21 6 0 3.037537 7.616467 6.290598 22 6 0 2.288288 6.928981 7.362204 23 6 0 1.086616 5.483351 8.893705 24 6 0 1.331605 6.744132 9.356561 25 6 0 0.942202 7.293467 10.668430 26 6 0 0.248412 6.521613 11.607182 27 6 0 -0.110388 7.050914 12.833824 28 6 0 0.222776 8.373315 13.143685 29 6 0 0.915660 9.154590 12.215055 30 6 0 1.269345 8.614582 10.990498 31 6 0 -0.146545 8.926230 14.413898 32 1 0 4.420078 5.514097 0.479346 33 1 0 5.925474 8.891642 2.398542 34 1 0 0.837038 6.467183 4.690620 35 1 0 -0.579608 10.399859 4.437274 36 1 0 3.644139 8.421708 6.691002 37 1 0 0.575988 4.668840 9.384842 38 1 0 -0.017438 5.494990 11.384240 39 1 0 -0.647643 6.444912 13.553941 40 1 0 1.173701 10.179449 12.455507 41 1 0 1.805972 9.213381 10.265706 42 1 0 5.276777 8.258778 4.810331 43 1 0 5.594748 6.525119 5.018733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243145 0.000000 3 F 5.953476 5.290803 0.000000 4 O 2.845748 4.925248 4.201544 0.000000 5 H 3.744250 5.129849 4.312246 0.981520 0.000000 6 N 7.596575 7.046607 4.060065 4.796843 4.075065 7 N 5.585007 6.060424 4.040086 2.739640 1.910062 8 N 5.634138 6.207248 2.976552 2.938639 2.485439 9 N 2.562897 5.663138 5.330226 4.203931 5.167917 10 N 9.352401 11.782880 12.260397 11.749227 12.726657 11 C 6.836854 6.576198 4.511509 4.002035 3.132336 12 C 6.901034 6.797423 3.013338 4.231653 3.727854 13 C 4.671958 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718793 3.692600 2.416279 2.485773 2.959132 16 C 3.616250 2.337382 3.602184 2.807889 3.191628 17 C 4.736450 1.344537 3.988220 4.126592 4.399242 18 C 5.665580 2.402249 3.558983 5.044647 5.344056 19 C 5.851959 3.582187 2.340037 4.856492 5.126546 20 C 5.129609 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873239 3.241228 2.400860 3.215016 22 C 1.743845 5.045222 4.666399 2.908898 3.875517 23 C 1.715031 6.072723 7.061668 4.514349 5.441289 24 C 2.543270 6.206733 6.654327 4.946137 5.920546 25 C 3.989323 7.224267 7.701198 6.400717 7.377530 26 C 4.705945 8.070578 9.034675 7.372546 8.335849 27 C 6.079798 9.156797 10.074787 8.703151 9.672939 28 C 6.767746 9.481658 9.963875 9.170438 10.148175 29 C 6.299427 8.779912 8.778482 8.418295 9.386520 30 C 4.984027 7.641415 7.569159 7.034645 8.002329 31 C 8.197326 10.738542 11.218650 10.596529 11.574141 32 H 7.351809 6.869611 5.485846 4.583910 3.632899 33 H 7.406734 7.254383 2.735853 4.923136 4.572845 34 H 3.017677 2.587304 4.481237 2.440353 2.839838 35 H 6.313054 2.662673 4.490376 6.026129 6.370776 36 H 3.734070 5.618586 3.033864 3.327350 4.060818 37 H 2.444776 6.687321 8.098556 5.282320 6.154101 38 H 4.431794 8.054427 9.373151 7.234163 8.165295 39 H 6.775813 9.898875 11.087522 9.497672 10.454935 40 H 7.123166 9.272951 8.919024 9.030474 9.980810 41 H 4.918316 7.249012 6.647746 6.580807 7.521118 42 H 5.268357 6.497233 2.224435 3.351889 3.512467 43 H 4.667090 6.968245 3.799080 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149634 0.000000 10 N 15.700086 14.237175 13.664697 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201550 14.603331 13 C 3.608974 2.433222 1.453643 4.891512 12.322253 14 C 4.483403 2.890712 2.442641 3.774997 11.368306 15 C 4.966190 3.797462 3.315754 3.605315 10.973543 16 C 5.589396 4.292457 4.233199 4.026367 11.131536 17 C 6.173283 5.240931 5.159066 4.839118 11.392874 18 C 6.439100 5.905147 5.525943 5.125020 11.274164 19 C 5.693688 5.403459 4.756963 5.071831 11.464022 20 C 4.805058 4.318278 3.555083 4.523867 11.465659 21 C 5.794076 4.354066 3.769415 2.409212 9.945399 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247058 7.169027 2.303136 7.766413 24 C 9.310731 7.570253 7.251710 1.377638 6.860398 25 C 10.641960 8.983433 8.579005 2.458567 5.385952 26 C 11.818003 10.044658 9.751693 3.743064 4.826412 27 C 13.053038 11.344690 10.983424 4.878415 3.505829 28 C 13.233965 11.694336 11.182572 5.072164 2.591219 29 C 12.203709 10.805764 10.184393 4.219818 3.506383 30 C 10.876508 9.433837 8.845779 2.835659 4.827576 31 C 14.593096 13.098938 12.550474 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197469 33 H 2.149049 3.226985 2.129020 7.346408 14.521540 34 H 5.902279 4.281496 4.497593 4.105168 11.208110 35 H 7.472417 6.986923 6.609105 5.580783 11.050928 36 H 6.048109 4.897399 4.045267 2.565997 9.703485 37 H 10.040381 8.016916 8.055384 3.346183 7.734631 38 H 11.857686 9.960255 9.809192 4.102894 5.626935 39 H 13.960911 12.182278 11.890211 5.843237 3.488146 40 H 12.523117 11.279112 10.552419 4.848434 3.489157 41 H 10.101781 8.806669 8.111381 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953964 12.122426 43 H 4.151281 2.777998 2.083207 5.076886 12.376305 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722389 4.145095 2.695377 1.567214 0.000000 16 C 5.119115 5.058558 3.898469 2.589744 1.478807 17 C 5.840239 5.742630 4.984929 3.820047 2.449963 18 C 6.404636 5.876228 5.301486 4.368021 2.816774 19 C 5.879504 4.964885 4.502340 3.883116 2.436574 20 C 4.945185 3.923188 3.175611 2.672040 1.469111 21 C 5.501305 4.801014 2.594303 1.467668 1.580075 22 C 6.623489 6.177551 3.870906 2.617309 2.687447 23 C 8.502751 8.397952 6.064490 4.789599 4.902266 24 C 8.809127 8.383293 6.024071 4.833443 4.741536 25 C 10.211661 9.655735 7.300483 6.185180 5.973819 26 C 11.292598 10.882780 8.498284 7.339367 7.182934 27 C 12.585345 12.073093 9.696015 8.585195 8.356600 28 C 12.903630 12.176254 9.858051 8.844191 8.509097 29 C 11.978362 11.100993 8.854002 7.920746 7.523689 30 C 10.614374 9.797952 7.527551 6.552801 6.198336 31 C 14.300185 13.511609 11.214417 10.236630 9.864616 32 H 1.080583 3.137030 4.464561 4.892513 5.502618 33 H 3.150809 1.079886 2.880078 4.054569 4.431673 34 H 5.195890 5.483392 4.174777 2.766820 2.218763 35 H 7.461607 6.923777 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267813 9.315379 7.002116 5.728811 5.881810 38 H 11.217758 11.003847 8.617478 7.404308 7.351743 39 H 13.433025 13.014274 10.620001 9.482268 9.289086 40 H 12.408876 11.374626 9.222721 8.393187 7.925138 41 H 9.943201 8.982203 6.796771 5.918966 5.502752 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659907 2.647775 22 C 3.118968 4.178464 4.709152 4.631646 3.880468 23 C 4.785137 5.668899 6.416716 6.694773 6.158036 24 C 4.863324 5.629855 6.078391 6.235090 5.775629 25 C 6.109162 6.702008 6.964778 7.140312 6.829949 26 C 7.157699 7.722955 8.095714 8.395585 8.120350 27 C 8.362824 8.826846 9.066997 9.361591 9.176827 28 C 8.660539 9.039443 9.057593 9.244995 9.132636 29 C 7.824191 8.191471 8.068140 8.127104 8.012998 30 C 6.522429 6.990650 6.963866 6.999225 6.783736 31 C 10.020196 10.327477 10.262284 10.451574 10.408370 32 H 5.667120 6.319754 7.009590 6.635767 5.801749 33 H 5.513835 6.104637 5.988973 4.901064 3.914425 34 H 1.081342 2.107930 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088618 2.160071 3.324148 36 H 3.478053 4.396282 4.401358 3.723678 2.718979 37 H 5.620592 6.454102 7.289133 7.668449 7.171265 38 H 7.193166 7.819286 8.373674 8.754108 8.428548 39 H 9.210375 9.666800 9.977696 10.339374 10.163857 40 H 8.327916 8.616977 8.316923 8.281143 8.233475 41 H 5.995883 6.453257 6.283494 6.169646 5.937948 42 H 4.304062 5.235826 5.257136 4.249770 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702906 4.228453 32 H 6.332617 7.343035 9.050655 9.479272 10.912342 33 H 5.011422 6.459033 8.787385 8.609847 9.786634 34 H 2.953469 3.075182 4.323903 4.700245 6.035562 35 H 4.926035 5.369082 6.841647 6.420004 7.126912 36 H 1.084759 2.125342 4.475127 3.907337 4.938960 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206992 7.351033 43 H 3.057451 4.072792 6.035225 6.085976 7.359050 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248398 13.644704 12.777363 11.402826 33 H 11.074526 12.194877 12.175694 11.024124 9.776401 34 H 6.941777 8.218888 8.687057 7.990335 6.669832 35 H 8.193533 9.051942 8.975092 8.017506 7.039217 36 H 6.269781 7.328698 7.303778 6.204585 4.915538 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631303 9.739452 9.746837 8.640125 7.374319 43 H 8.484750 9.690236 9.914068 8.977473 7.664003 31 32 33 34 35 31 C 0.000000 32 H 15.055512 0.000000 33 H 13.462518 4.166214 0.000000 34 H 10.077523 5.610827 6.084719 0.000000 35 H 10.094164 8.033227 6.981922 4.187721 0.000000 36 H 8.617828 6.902242 4.883702 3.962513 5.180001 37 H 6.628637 9.736496 9.759992 5.033677 7.658878 38 H 4.579181 11.773217 11.295938 6.817612 8.522564 39 H 2.673493 14.053229 13.177074 8.986837 9.937799 40 H 2.673744 13.256429 11.197336 8.613229 8.210647 41 H 4.593721 10.783835 8.886286 6.289834 6.408536 42 H 11.049272 5.198523 2.576441 4.789095 6.246651 43 H 11.269290 4.796671 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633197 2.243272 0.000000 39 H 8.332290 4.693942 2.450941 0.000000 40 H 6.513235 6.336644 4.950816 4.297747 0.000000 41 H 4.096842 4.789742 4.289799 4.949459 2.475537 42 H 2.495792 7.477381 8.881640 10.716324 8.886671 43 H 3.193494 6.906275 8.548536 10.574670 9.391772 41 42 43 41 H 0.000000 42 H 6.535968 0.000000 43 H 7.008017 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200907 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3192404890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000006 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1401. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1190 248. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1401. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3269 2670. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001017 0.000000108 -0.000000482 2 9 0.000000652 0.000001951 -0.000000451 3 9 0.000001382 -0.000000134 0.000000650 4 8 -0.000000464 -0.000000034 -0.000000207 5 1 -0.000000431 0.000000048 -0.000000205 6 7 0.000000858 -0.000000196 0.000000451 7 7 0.000000037 -0.000000140 0.000000075 8 7 0.000000425 -0.000000482 0.000000364 9 7 -0.000000273 -0.000000224 -0.000000044 10 7 -0.000000627 -0.000000491 -0.000000070 11 6 0.000000322 0.000000001 0.000000164 12 6 0.000000891 -0.000000501 0.000000588 13 6 0.000000221 -0.000000712 0.000000362 14 6 0.000000059 -0.000000190 0.000000122 15 6 0.000000530 0.000000240 0.000000104 16 6 0.000000326 0.000000915 -0.000000203 17 6 0.000000720 0.000001425 -0.000000209 18 6 0.000001333 0.000001236 0.000000131 19 6 0.000001450 0.000000811 0.000000384 20 6 0.000001136 0.000000255 0.000000429 21 6 0.000000119 -0.000000253 0.000000144 22 6 -0.000000335 -0.000000136 -0.000000113 23 6 -0.000001181 0.000000074 -0.000000566 24 6 -0.000000733 -0.000000120 -0.000000280 25 6 -0.000000713 -0.000000192 -0.000000252 26 6 -0.000001158 -0.000000096 -0.000000481 27 6 -0.000001127 -0.000000139 -0.000000435 28 6 -0.000000674 -0.000000341 -0.000000142 29 6 -0.000000241 -0.000000466 0.000000102 30 6 -0.000000248 -0.000000375 0.000000039 31 6 -0.000000613 -0.000000465 -0.000000171 32 1 0.000000155 0.000000259 -0.000000030 33 1 0.000001262 -0.000000714 0.000000841 34 1 -0.000000115 0.000000945 -0.000000415 35 1 0.000001577 0.000001570 0.000000075 36 1 0.000000373 -0.000000571 0.000000389 37 1 -0.000001596 0.000000197 -0.000000791 38 1 -0.000001540 0.000000060 -0.000000720 39 1 -0.000001494 -0.000000080 -0.000000650 40 1 0.000000163 -0.000000613 0.000000306 41 1 0.000000118 -0.000000465 0.000000228 42 1 0.000000612 -0.000000896 0.000000618 43 1 -0.000000142 -0.000001071 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 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 0.000000196 RMS 0.000000040 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 27 126 DE= -1.50D-11 DEPred=-1.02D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-5.40937961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53419 0.46581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 -0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 -0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 0.00000 1.99797 A10 2.15933 0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 -0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11432 A43 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 0.00000 -0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 -0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 -0.00000 0.00000 0.00000 -0.87137 D21 -3.02772 0.00000 -0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 -0.00000 0.00000 0.00000 1.18529 D23 2.25165 0.00000 -0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 -0.00000 0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 -0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12562 D28 0.00156 0.00000 -0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 -0.00000 0.00000 -0.92431 D37 2.85795 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 0.00000 0.00000 -0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 0.00000 -0.00000 0.03502 D54 3.04466 0.00000 -0.00000 0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 0.00000 -0.00000 0.00000 -0.00000 1.19642 D58 -2.07713 0.00000 -0.00000 0.00000 -0.00000 -2.07713 D59 -0.21352 0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 0.00000 -0.00000 0.00000 0.00000 -2.56588 D61 2.31373 0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 -0.00000 0.00000 0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 0.00000 -0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09334 0.00000 0.00000 0.00001 0.00001 -0.09333 D76 3.02133 0.00000 0.00000 0.00001 0.00001 3.02133 D77 1.24513 0.00000 0.00000 0.00001 0.00001 1.24514 D78 -1.92339 0.00000 0.00000 0.00001 0.00001 -1.92338 D79 -2.68967 0.00000 0.00000 0.00000 0.00001 -2.68966 D80 0.42500 0.00000 0.00000 0.00000 0.00001 0.42501 D81 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 0.00000 -0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13933 0.00000 0.00000 -0.00000 0.00000 -3.13933 D86 0.00225 0.00000 0.00000 -0.00000 0.00000 0.00225 D87 0.00171 0.00000 0.00001 -0.00000 0.00000 0.00172 D88 -3.13989 0.00000 0.00001 -0.00000 0.00000 -3.13988 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 -0.00000 0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000008 0.000004 NO Predicted change in Energy=-6.317634D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728853 5.277929 7.316789 2 9 0 -1.125669 7.880303 3.771371 3 9 0 3.832359 9.717974 3.954474 4 8 0 3.138750 5.678177 4.877470 5 1 0 3.377170 5.429821 3.958309 6 7 0 5.322739 7.403092 0.970480 7 7 0 4.498326 5.999975 2.520856 8 7 0 4.998406 7.112431 3.111062 9 7 0 2.015987 7.547906 8.471431 10 7 0 -0.444553 9.372465 15.439503 11 6 0 4.713143 6.224591 1.238926 12 6 0 5.480125 7.934857 2.169658 13 6 0 4.933347 7.261401 4.555587 14 6 0 3.529278 6.988485 5.058573 15 6 0 2.380146 8.044999 4.919169 16 6 0 1.043547 7.521089 4.564356 17 6 0 0.089432 8.349156 4.105267 18 6 0 0.282133 9.779890 4.196180 19 6 0 1.557714 10.217347 4.183367 20 6 0 2.589034 9.396520 4.382471 21 6 0 3.037543 7.616463 6.290599 22 6 0 2.288294 6.928977 7.362206 23 6 0 1.086624 5.483347 8.893708 24 6 0 1.331609 6.744130 9.356562 25 6 0 0.942203 7.293466 10.668429 26 6 0 0.248417 6.521611 11.607183 27 6 0 -0.110386 7.050913 12.833824 28 6 0 0.222769 8.373318 13.143680 29 6 0 0.915649 9.154594 12.215048 30 6 0 1.269337 8.614584 10.990493 31 6 0 -0.146556 8.926234 14.413892 32 1 0 4.420067 5.514101 0.479341 33 1 0 5.925473 8.891639 2.398539 34 1 0 0.837038 6.467186 4.690626 35 1 0 -0.579601 10.399865 4.437287 36 1 0 3.644147 8.421702 6.691003 37 1 0 0.575997 4.668836 9.384845 38 1 0 -0.017426 5.494985 11.384245 39 1 0 -0.647638 6.444910 13.553943 40 1 0 1.173682 10.179456 12.455496 41 1 0 1.805960 9.213384 10.265699 42 1 0 5.276781 8.258773 4.810328 43 1 0 5.594749 6.525113 5.018727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243151 0.000000 3 F 5.953478 5.290803 0.000000 4 O 2.845748 4.925248 4.201544 0.000000 5 H 3.744250 5.129850 4.312246 0.981520 0.000000 6 N 7.596575 7.046607 4.060065 4.796843 4.075065 7 N 5.585006 6.060424 4.040086 2.739640 1.910061 8 N 5.634138 6.207248 2.976552 2.938639 2.485439 9 N 2.562897 5.663130 5.330225 4.203931 5.167918 10 N 9.352401 11.782859 12.260393 11.749228 12.726658 11 C 6.836854 6.576198 4.511509 4.002035 3.132335 12 C 6.901033 6.797424 3.013338 4.231653 3.727854 13 C 4.671956 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959899 1.379209 1.913936 15 C 3.718796 3.692600 2.416279 2.485773 2.959133 16 C 3.616255 2.337382 3.602184 2.807889 3.191629 17 C 4.736456 1.344537 3.988220 4.126592 4.399243 18 C 5.665585 2.402249 3.558983 5.044647 5.344056 19 C 5.851963 3.582187 2.340037 4.856492 5.126546 20 C 5.129612 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873238 3.241228 2.400861 3.215016 22 C 1.743846 5.045221 4.666398 2.908898 3.875517 23 C 1.715031 6.072723 7.061668 4.514349 5.441290 24 C 2.543270 6.206726 6.654326 4.946138 5.920546 25 C 3.989323 7.224256 7.701196 6.400717 7.377530 26 C 4.705945 8.070570 9.034674 7.372547 8.335849 27 C 6.079799 9.156786 10.074785 8.703152 9.672939 28 C 6.767746 9.481641 9.963872 9.170439 10.148175 29 C 6.299427 8.779890 8.778478 8.418296 9.386521 30 C 4.984027 7.641396 7.569155 7.034645 8.002330 31 C 8.197326 10.738523 11.218646 10.596530 11.574142 32 H 7.351809 6.869611 5.485846 4.583910 3.632899 33 H 7.406734 7.254383 2.735853 4.923136 4.572845 34 H 3.017681 2.587304 4.481237 2.440353 2.839839 35 H 6.313060 2.662673 4.490376 6.026129 6.370777 36 H 3.734069 5.618585 3.033864 3.327350 4.060818 37 H 2.444776 6.687322 8.098556 5.282320 6.154102 38 H 4.431795 8.054426 9.373151 7.234164 8.165296 39 H 6.775813 9.898867 11.087520 9.497673 10.454935 40 H 7.123166 9.272925 8.919019 9.030475 9.980811 41 H 4.918316 7.248989 6.647741 6.580808 7.521119 42 H 5.268355 6.497233 2.224435 3.351889 3.512467 43 H 4.667087 6.968245 3.799081 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630795 6.149635 0.000000 10 N 15.700086 14.237176 13.664699 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201550 14.603332 13 C 3.608974 2.433222 1.453643 4.891514 12.322257 14 C 4.483403 2.890711 2.442641 3.774997 11.368307 15 C 4.966190 3.797462 3.315753 3.605312 10.973537 16 C 5.589396 4.292457 4.233199 4.026362 11.131525 17 C 6.173283 5.240931 5.159066 4.839112 11.392858 18 C 6.439100 5.905146 5.525943 5.125014 11.274147 19 C 5.693687 5.403459 4.756963 5.071826 11.464009 20 C 4.805057 4.318278 3.555083 4.523864 11.465652 21 C 5.794076 4.354065 3.769415 2.409212 9.945399 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247058 7.169026 2.303136 7.766413 24 C 9.310731 7.570253 7.251711 1.377638 6.860398 25 C 10.641960 8.983433 8.579006 2.458567 5.385952 26 C 11.818003 10.044659 9.751694 3.743064 4.826412 27 C 13.053038 11.344690 10.983425 4.878415 3.505829 28 C 13.233964 11.694337 11.182574 5.072164 2.591219 29 C 12.203709 10.805765 10.184395 4.219818 3.506383 30 C 10.876508 9.433838 8.845781 2.835659 4.827576 31 C 14.593096 13.098939 12.550476 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197468 33 H 2.149049 3.226985 2.129020 7.346408 14.521541 34 H 5.902280 4.281497 4.497593 4.105163 11.208099 35 H 7.472417 6.986923 6.609104 5.580776 11.050907 36 H 6.048108 4.897398 4.045267 2.565998 9.703487 37 H 10.040381 8.016916 8.055384 3.346183 7.734632 38 H 11.857686 9.960255 9.809192 4.102894 5.626935 39 H 13.960911 12.182278 11.890212 5.843237 3.488146 40 H 12.523117 11.279113 10.552421 4.848434 3.489157 41 H 10.101781 8.806669 8.111383 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953966 12.122431 43 H 4.151281 2.777998 2.083207 5.076889 12.376314 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722389 4.145095 2.695377 1.567214 0.000000 16 C 5.119115 5.058558 3.898469 2.589744 1.478807 17 C 5.840239 5.742630 4.984929 3.820047 2.449963 18 C 6.404635 5.876228 5.301486 4.368021 2.816774 19 C 5.879504 4.964885 4.502340 3.883117 2.436574 20 C 4.945185 3.923188 3.175611 2.672040 1.469110 21 C 5.501305 4.801014 2.594303 1.467668 1.580075 22 C 6.623489 6.177551 3.870907 2.617309 2.687447 23 C 8.502751 8.397952 6.064490 4.789599 4.902267 24 C 8.809127 8.383293 6.024072 4.833443 4.741534 25 C 10.211661 9.655735 7.300486 6.185180 5.973815 26 C 11.292598 10.882780 8.498286 7.339368 7.182932 27 C 12.585345 12.073094 9.696017 8.585195 8.356597 28 C 12.903630 12.176255 9.858054 8.844191 8.509092 29 C 11.978362 11.100994 8.854006 7.920747 7.523683 30 C 10.614373 9.797953 7.527555 6.552801 6.198330 31 C 14.300184 13.511610 11.214421 10.236631 9.864611 32 H 1.080583 3.137030 4.464561 4.892513 5.502618 33 H 3.150809 1.079886 2.880078 4.054569 4.431673 34 H 5.195890 5.483392 4.174777 2.766820 2.218762 35 H 7.461607 6.923777 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267813 9.315379 7.002115 5.728811 5.881811 38 H 11.217758 11.003847 8.617478 7.404308 7.351743 39 H 13.433025 13.014275 10.620002 9.482268 9.289084 40 H 12.408876 11.374627 9.222727 8.393188 7.925130 41 H 9.943200 8.982204 6.796776 5.918966 5.502744 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659907 2.647775 22 C 3.118967 4.178463 4.709151 4.631646 3.880467 23 C 4.785137 5.668899 6.416717 6.694774 6.158036 24 C 4.863320 5.629850 6.078386 6.235087 5.775627 25 C 6.109156 6.701999 6.964769 7.140306 6.829945 26 C 7.157695 7.722950 8.095708 8.395581 8.120348 27 C 8.362818 8.826838 9.066988 9.361585 9.176824 28 C 8.660529 9.039429 9.057578 9.244984 9.132630 29 C 7.824179 8.191454 8.068122 8.127091 8.012990 30 C 6.522418 6.990634 6.963849 6.999213 6.783728 31 C 10.020186 10.327461 10.262267 10.451562 10.408363 32 H 5.667120 6.319753 7.009590 6.635767 5.801749 33 H 5.513835 6.104637 5.988973 4.901064 3.914425 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396282 4.401358 3.723678 2.718979 37 H 5.620593 6.454104 7.289134 7.668450 7.171266 38 H 7.193166 7.819286 8.373674 8.754108 8.428549 39 H 9.210371 9.666794 9.977689 10.339369 10.163854 40 H 8.327901 8.616956 8.316900 8.281126 8.233465 41 H 5.995869 6.453238 6.283473 6.169630 5.937938 42 H 4.304062 5.235826 5.257136 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343035 9.050655 9.479272 10.912341 33 H 5.011422 6.459033 8.787385 8.609847 9.786635 34 H 2.953468 3.075180 4.323903 4.700240 6.035555 35 H 4.926035 5.369081 6.841647 6.419999 7.126902 36 H 1.084759 2.125342 4.475127 3.907338 4.938961 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206993 7.351036 43 H 3.057451 4.072793 6.035225 6.085979 7.359054 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248398 13.644703 12.777362 11.402825 33 H 11.074526 12.194878 12.175695 11.024126 9.776402 34 H 6.941773 8.218882 8.687047 7.990324 6.669822 35 H 8.193527 9.051932 8.975075 8.017483 7.039197 36 H 6.269781 7.328699 7.303780 6.204588 4.915540 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631304 9.739454 9.746841 8.640130 7.374323 43 H 8.484753 9.690241 9.914075 8.977482 7.664011 31 32 33 34 35 31 C 0.000000 32 H 15.055511 0.000000 33 H 13.462520 4.166214 0.000000 34 H 10.077513 5.610828 6.084719 0.000000 35 H 10.094144 8.033226 6.981922 4.187721 0.000000 36 H 8.617830 6.902242 4.883701 3.962512 5.180001 37 H 6.628637 9.736496 9.759992 5.033677 7.658879 38 H 4.579181 11.773217 11.295938 6.817611 8.522564 39 H 2.673493 14.053229 13.177075 8.986832 9.937792 40 H 2.673744 13.256427 11.197338 8.613216 8.210619 41 H 4.593721 10.783833 8.886288 6.289822 6.408512 42 H 11.049277 5.198523 2.576441 4.789095 6.246651 43 H 11.269298 4.796671 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633197 2.243273 0.000000 39 H 8.332290 4.693942 2.450941 0.000000 40 H 6.513239 6.336644 4.950816 4.297747 0.000000 41 H 4.096845 4.789742 4.289799 4.949459 2.475537 42 H 2.495792 7.477380 8.881640 10.716325 8.886677 43 H 3.193494 6.906274 8.548537 10.574674 9.391783 41 42 43 41 H 0.000000 42 H 6.535973 0.000000 43 H 7.008027 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200910 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3194146406 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000002 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 943. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2502 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 943. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3269 1785. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001056 0.000000129 -0.000000507 2 9 0.000000675 0.000001953 -0.000000468 3 9 0.000001327 -0.000000156 0.000000672 4 8 -0.000000473 -0.000000046 -0.000000185 5 1 -0.000000430 0.000000059 -0.000000208 6 7 0.000000889 -0.000000212 0.000000471 7 7 0.000000055 -0.000000123 0.000000090 8 7 0.000000403 -0.000000496 0.000000348 9 7 -0.000000201 -0.000000219 -0.000000006 10 7 -0.000000630 -0.000000446 0.000000089 11 6 0.000000350 -0.000000023 0.000000151 12 6 0.000000844 -0.000000460 0.000000595 13 6 0.000000233 -0.000000710 0.000000336 14 6 0.000000104 -0.000000190 0.000000121 15 6 0.000000509 0.000000269 0.000000155 16 6 0.000000320 0.000000904 -0.000000201 17 6 0.000000674 0.000001365 -0.000000204 18 6 0.000001354 0.000001306 0.000000083 19 6 0.000001523 0.000000682 0.000000399 20 6 0.000001166 0.000000345 0.000000401 21 6 0.000000087 -0.000000223 0.000000125 22 6 -0.000000351 -0.000000154 -0.000000108 23 6 -0.000001217 0.000000070 -0.000000569 24 6 -0.000000731 -0.000000139 -0.000000311 25 6 -0.000000722 -0.000000195 -0.000000264 26 6 -0.000001241 -0.000000085 -0.000000461 27 6 -0.000001149 -0.000000035 -0.000000427 28 6 -0.000000671 -0.000000310 -0.000000065 29 6 -0.000000228 -0.000000549 0.000000199 30 6 -0.000000205 -0.000000332 0.000000085 31 6 -0.000000552 -0.000000593 -0.000000496 32 1 0.000000171 0.000000247 -0.000000026 33 1 0.000001255 -0.000000717 0.000000836 34 1 -0.000000112 0.000000931 -0.000000414 35 1 0.000001542 0.000001586 0.000000080 36 1 0.000000370 -0.000000568 0.000000389 37 1 -0.000001598 0.000000205 -0.000000793 38 1 -0.000001593 0.000000072 -0.000000751 39 1 -0.000001526 -0.000000066 -0.000000688 40 1 0.000000222 -0.000000642 0.000000315 41 1 0.000000158 -0.000000481 0.000000242 42 1 0.000000611 -0.000000893 0.000000621 43 1 -0.000000156 -0.000001058 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001953 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 0.000000238 RMS 0.000000049 Search for a local minimum. Step number 127 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -4.55D-13 DEPred=-6.32D-12 R= 7.20D-02 Trust test= 7.20D-02 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-6.28606244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56341 0.43659 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 0.00000 2.56055 R10 2.49268 -0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 -0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 -0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 0.00000 2.73351 R29 2.54843 0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08084 A30 2.10299 0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 0.00000 2.10770 A35 2.07249 0.00000 -0.00000 0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 0.00000 -0.00000 2.10718 A44 2.18920 0.00000 -0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 -0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10876 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00000 -3.02773 D22 1.18529 -0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 0.00000 -0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D30 1.14929 -0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 -0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 0.00000 0.00000 -0.92431 D37 2.85795 -0.00000 -0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36107 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 -0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 -0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 -0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09333 -0.00000 -0.00000 -0.00002 -0.00002 -0.09336 D76 3.02133 -0.00000 -0.00000 -0.00002 -0.00002 3.02131 D77 1.24514 -0.00000 -0.00000 -0.00002 -0.00002 1.24512 D78 -1.92338 -0.00000 -0.00000 -0.00002 -0.00002 -1.92340 D79 -2.68966 -0.00000 -0.00000 -0.00002 -0.00002 -2.68968 D80 0.42501 -0.00000 -0.00000 -0.00001 -0.00002 0.42499 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 0.00000 -0.00000 3.14028 D84 -0.00079 0.00000 -0.00000 0.00000 0.00000 -0.00079 D85 -3.13933 -0.00000 -0.00000 0.00001 0.00000 -3.13933 D86 0.00225 -0.00000 -0.00000 0.00000 0.00000 0.00226 D87 0.00172 -0.00000 -0.00000 0.00001 0.00000 0.00172 D88 -3.13988 -0.00000 -0.00000 0.00000 0.00000 -3.13988 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00051 -0.00000 -0.00000 0.00000 -0.00000 0.00051 D91 0.00021 -0.00000 -0.00000 0.00000 0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000019 0.000004 NO Predicted change in Energy=-1.344229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728820 5.277942 7.316777 2 9 0 -1.125667 7.880288 3.771333 3 9 0 3.832352 9.717977 3.954473 4 8 0 3.138749 5.678180 4.877475 5 1 0 3.377175 5.429823 3.958315 6 7 0 5.322755 7.403090 0.970492 7 7 0 4.498339 5.999974 2.520868 8 7 0 4.998412 7.112434 3.111073 9 7 0 2.015979 7.547911 8.471431 10 7 0 -0.444512 9.372450 15.439525 11 6 0 4.713162 6.224587 1.238938 12 6 0 5.480132 7.934859 2.169669 13 6 0 4.933344 7.261408 4.555597 14 6 0 3.529272 6.988491 5.058575 15 6 0 2.380137 8.045000 4.919160 16 6 0 1.043543 7.521084 4.564338 17 6 0 0.089429 8.349147 4.105238 18 6 0 0.282124 9.779881 4.196150 19 6 0 1.557704 10.217343 4.183346 20 6 0 2.589025 9.396519 4.382461 21 6 0 3.037527 7.616471 6.290597 22 6 0 2.288276 6.928985 7.362202 23 6 0 1.086597 5.483358 8.893700 24 6 0 1.331596 6.744136 9.356560 25 6 0 0.942201 7.293468 10.668432 26 6 0 0.248415 6.521612 11.607186 27 6 0 -0.110378 7.050911 12.833831 28 6 0 0.222789 8.373311 13.143693 29 6 0 0.915669 9.154588 12.215062 30 6 0 1.269346 8.614581 10.990501 31 6 0 -0.146525 8.926223 14.413909 32 1 0 4.420093 5.514093 0.479354 33 1 0 5.925477 8.891643 2.398549 34 1 0 0.837037 6.467181 4.690607 35 1 0 -0.579615 10.399854 4.437249 36 1 0 3.644125 8.421714 6.691001 37 1 0 0.575964 4.668849 9.384834 38 1 0 -0.017437 5.494990 11.384244 39 1 0 -0.647630 6.444908 13.553950 40 1 0 1.173712 10.179446 12.455514 41 1 0 1.805970 9.213382 10.265708 42 1 0 5.276773 8.258782 4.810337 43 1 0 5.594744 6.525124 5.018744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243136 0.000000 3 F 5.953474 5.290803 0.000000 4 O 2.845749 4.925248 4.201544 0.000000 5 H 3.744250 5.129847 4.312247 0.981520 0.000000 6 N 7.596575 7.046600 4.060068 4.796843 4.075065 7 N 5.585008 6.060420 4.040088 2.739641 1.910062 8 N 5.634141 6.207245 2.976554 2.938640 2.485440 9 N 2.562897 5.663155 5.330226 4.203930 5.167917 10 N 9.352401 11.782921 12.260399 11.749226 12.726656 11 C 6.836854 6.576192 4.511512 4.002035 3.132336 12 C 6.901035 6.797418 3.013340 4.231653 3.727854 13 C 4.671962 6.140822 2.758308 2.414702 2.476513 14 C 3.356648 4.911288 2.959898 1.379209 1.913936 15 C 3.718789 3.692600 2.416279 2.485772 2.959131 16 C 3.616243 2.337382 3.602184 2.807889 3.191626 17 C 4.736442 1.344537 3.988220 4.126592 4.399240 18 C 5.665571 2.402249 3.558983 5.044647 5.344054 19 C 5.851953 3.582187 2.340037 4.856492 5.126545 20 C 5.129605 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873240 3.241226 2.400860 3.215016 22 C 1.743845 5.045227 4.666397 2.908897 3.875517 23 C 1.715031 6.072727 7.061666 4.514349 5.441289 24 C 2.543270 6.206749 6.654326 4.946137 5.920545 25 C 3.989323 7.224292 7.701199 6.400716 7.377529 26 C 4.705945 8.070606 9.034676 7.372545 8.335848 27 C 6.079798 9.156831 10.074788 8.703150 9.672938 28 C 6.767746 9.481694 9.963876 9.170437 10.148174 29 C 6.299427 8.779945 8.778483 8.418294 9.386519 30 C 4.984027 7.641443 7.569159 7.034643 8.002329 31 C 8.197326 10.738581 11.218651 10.596527 11.574140 32 H 7.351808 6.869605 5.485849 4.583911 3.632899 33 H 7.406736 7.254378 2.735854 4.923136 4.572846 34 H 3.017670 2.587304 4.481237 2.440352 2.839835 35 H 6.313045 2.662673 4.490376 6.026129 6.370774 36 H 3.734071 5.618587 3.033861 3.327350 4.060818 37 H 2.444776 6.687322 8.098554 5.282320 6.154102 38 H 4.431794 8.054453 9.373152 7.234163 8.165295 39 H 6.775813 9.898910 11.087523 9.497671 10.454934 40 H 7.123166 9.272985 8.919025 9.030473 9.980809 41 H 4.918316 7.249037 6.647745 6.580806 7.521117 42 H 5.268361 6.497232 2.224434 3.351889 3.512468 43 H 4.667097 6.968244 3.799080 2.601765 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149633 0.000000 10 N 15.700085 14.237172 13.664692 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201548 14.603327 13 C 3.608974 2.433222 1.453643 4.891509 12.322245 14 C 4.483402 2.890712 2.442641 3.774996 11.368305 15 C 4.966189 3.797462 3.315753 3.605320 10.973552 16 C 5.589392 4.292454 4.233198 4.026379 11.131557 17 C 6.173278 5.240929 5.159064 4.839133 11.392906 18 C 6.439097 5.905145 5.525942 5.125034 11.274196 19 C 5.693686 5.403459 4.756963 5.071839 11.464043 20 C 4.805057 4.318279 3.555083 4.523871 11.465670 21 C 5.794075 4.354066 3.769415 2.409212 9.945399 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247059 7.169027 2.303136 7.766413 24 C 9.310731 7.570253 7.251709 1.377638 6.860398 25 C 10.641960 8.983432 8.579003 2.458567 5.385951 26 C 11.818003 10.044657 9.751691 3.743064 4.826412 27 C 13.053037 11.344688 10.983421 4.878415 3.505828 28 C 13.233964 11.694335 11.182568 5.072164 2.591219 29 C 12.203708 10.805763 10.184389 4.219818 3.506383 30 C 10.876507 9.433835 8.845776 2.835659 4.827576 31 C 14.593095 13.098936 12.550470 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197470 33 H 2.149049 3.226985 2.129020 7.346406 14.521535 34 H 5.902275 4.281493 4.497591 4.105181 11.208131 35 H 7.472413 6.986922 6.609103 5.580798 11.050969 36 H 6.048108 4.897399 4.045267 2.565994 9.703480 37 H 10.040381 8.016917 8.055385 3.346183 7.734631 38 H 11.857686 9.960254 9.809190 4.102894 5.626935 39 H 13.960910 12.182276 11.890208 5.843237 3.488146 40 H 12.523116 11.279110 10.552415 4.848434 3.489157 41 H 10.101780 8.806667 8.111378 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953961 12.122417 43 H 4.151282 2.777997 2.083207 5.076880 12.376291 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722388 4.145094 2.695377 1.567214 0.000000 16 C 5.119111 5.058555 3.898469 2.589745 1.478807 17 C 5.840235 5.742626 4.984928 3.820047 2.449963 18 C 6.404633 5.876225 5.301486 4.368021 2.816774 19 C 5.879504 4.964884 4.502340 3.883116 2.436574 20 C 4.945185 3.923188 3.175611 2.672040 1.469111 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870906 2.617309 2.687448 23 C 8.502751 8.397952 6.064491 4.789600 4.902266 24 C 8.809127 8.383292 6.024069 4.833442 4.741540 25 C 10.211661 9.655733 7.300479 6.185179 5.973825 26 C 11.292598 10.882778 8.498280 7.339367 7.182941 27 C 12.585345 12.073091 9.696009 8.585194 8.356608 28 C 12.903630 12.176251 9.858044 8.844190 8.509105 29 C 11.978362 11.100990 8.853995 7.920745 7.523698 30 C 10.614374 9.797950 7.527545 6.552800 6.198343 31 C 14.300184 13.511606 11.214410 10.236629 9.864625 32 H 1.080583 3.137030 4.464561 4.892513 5.502617 33 H 3.150809 1.079886 2.880078 4.054568 4.431672 34 H 5.195885 5.483388 4.174776 2.766821 2.218763 35 H 7.461604 6.923774 6.344806 5.376467 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267813 9.315380 7.002118 5.728812 5.881809 38 H 11.217758 11.003845 8.617475 7.404308 7.351749 39 H 13.433025 13.014272 10.619995 9.482267 9.289093 40 H 12.408876 11.374622 9.222714 8.393186 7.925146 41 H 9.943201 8.982201 6.796766 5.918965 5.502759 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639136 3.742177 4.081580 3.659906 2.647774 22 C 3.118972 4.178468 4.709155 4.631647 3.880468 23 C 4.785139 5.668902 6.416717 6.694772 6.158035 24 C 4.863334 5.629868 6.078402 6.235097 5.775632 25 C 6.109177 6.702028 6.964796 7.140324 6.829955 26 C 7.157715 7.722977 8.095734 8.395598 8.120357 27 C 8.362842 8.826872 9.067021 9.361607 9.176836 28 C 8.660558 9.039470 9.057620 9.245013 9.132645 29 C 7.824210 8.191498 8.068167 8.127122 8.013007 30 C 6.522446 6.990672 6.963888 6.999239 6.783743 31 C 10.020216 10.327506 10.262314 10.451593 10.408379 32 H 5.667116 6.319749 7.009587 6.635767 5.801750 33 H 5.513833 6.104633 5.988970 4.901063 3.914424 34 H 1.081342 2.107930 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478054 4.396283 4.401358 3.723677 2.718978 37 H 5.620592 6.454102 7.289131 7.668446 7.171263 38 H 7.193181 7.819306 8.373692 8.754119 8.428554 39 H 9.210393 9.666826 9.977721 10.339390 10.163865 40 H 8.327934 8.617004 8.316951 8.281162 8.233484 41 H 5.995897 6.453278 6.283515 6.169659 5.937954 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702905 4.228453 32 H 6.332616 7.343035 9.050655 9.479273 10.912343 33 H 5.011422 6.459032 8.787385 8.609846 9.786632 34 H 2.953471 3.075187 4.323907 4.700256 6.035578 35 H 4.926036 5.369085 6.841647 6.420017 7.126935 36 H 1.084759 2.125341 4.475127 3.907335 4.938956 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148673 6.475678 6.206990 7.351029 43 H 3.057452 4.072792 6.035226 6.085972 7.359042 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452618 3.717733 32 H 11.926720 13.248400 13.644705 12.777364 11.402827 33 H 11.074523 12.194874 12.175690 11.024120 9.776397 34 H 6.941794 8.218907 8.687076 7.990354 6.669849 35 H 8.193558 9.051972 8.975126 8.017539 7.039245 36 H 6.269777 7.328694 7.303774 6.204581 4.915534 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631298 9.739446 9.746830 8.640118 7.374313 43 H 8.484741 9.690226 9.914056 8.977462 7.663993 31 32 33 34 35 31 C 0.000000 32 H 15.055513 0.000000 33 H 13.462514 4.166214 0.000000 34 H 10.077544 5.610822 6.084716 0.000000 35 H 10.094202 8.033223 6.981920 4.187721 0.000000 36 H 8.617823 6.902242 4.883702 3.962514 5.180002 37 H 6.628636 9.736496 9.759993 5.033679 7.658876 38 H 4.579181 11.773218 11.295936 6.817628 8.522586 39 H 2.673493 14.053231 13.177071 8.986856 9.937830 40 H 2.673744 13.256430 11.197332 8.613248 8.210683 41 H 4.593721 10.783835 8.886283 6.289849 6.408562 42 H 11.049264 5.198523 2.576441 4.789095 6.246652 43 H 11.269276 4.796671 3.546155 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633194 2.243272 0.000000 39 H 8.332286 4.693942 2.450941 0.000000 40 H 6.513230 6.336644 4.950816 4.297746 0.000000 41 H 4.096838 4.789742 4.289799 4.949459 2.475537 42 H 2.495793 7.477383 8.881636 10.716317 8.886664 43 H 3.193496 6.906277 8.548529 10.574659 9.391760 41 42 43 41 H 0.000000 42 H 6.535962 0.000000 43 H 7.008008 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200902 0.0637569 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3189174204 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000017 0.000008 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1757. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3307 1211. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1757. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3307 1211. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001000 0.000000071 -0.000000497 2 9 0.000000577 0.000001922 -0.000000469 3 9 0.000001320 -0.000000131 0.000000661 4 8 -0.000000454 0.000000003 -0.000000222 5 1 -0.000000414 0.000000028 -0.000000198 6 7 0.000000858 -0.000000183 0.000000431 7 7 0.000000045 -0.000000152 0.000000068 8 7 0.000000385 -0.000000442 0.000000360 9 7 -0.000000315 -0.000000243 -0.000000063 10 7 -0.000000575 -0.000000588 -0.000000288 11 6 0.000000319 -0.000000008 0.000000179 12 6 0.000000920 -0.000000541 0.000000614 13 6 0.000000221 -0.000000708 0.000000409 14 6 -0.000000044 -0.000000275 0.000000091 15 6 0.000000537 0.000000353 0.000000089 16 6 0.000000339 0.000000904 -0.000000176 17 6 0.000000816 0.000001363 -0.000000171 18 6 0.000001347 0.000001254 0.000000110 19 6 0.000001548 0.000000782 0.000000387 20 6 0.000001111 0.000000263 0.000000379 21 6 0.000000149 -0.000000266 0.000000169 22 6 -0.000000339 -0.000000113 -0.000000081 23 6 -0.000001136 0.000000096 -0.000000565 24 6 -0.000000748 -0.000000083 -0.000000262 25 6 -0.000000709 -0.000000180 -0.000000241 26 6 -0.000001150 -0.000000071 -0.000000546 27 6 -0.000001165 -0.000000220 -0.000000479 28 6 -0.000000669 -0.000000389 -0.000000199 29 6 -0.000000160 -0.000000417 0.000000030 30 6 -0.000000227 -0.000000448 0.000000016 31 6 -0.000000710 -0.000000282 0.000000226 32 1 0.000000159 0.000000274 -0.000000036 33 1 0.000001242 -0.000000713 0.000000833 34 1 -0.000000110 0.000000969 -0.000000421 35 1 0.000001548 0.000001610 0.000000100 36 1 0.000000381 -0.000000575 0.000000390 37 1 -0.000001602 0.000000188 -0.000000792 38 1 -0.000001572 0.000000071 -0.000000729 39 1 -0.000001531 -0.000000074 -0.000000641 40 1 0.000000183 -0.000000606 0.000000330 41 1 0.000000136 -0.000000470 0.000000245 42 1 0.000000603 -0.000000898 0.000000614 43 1 -0.000000115 -0.000001074 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 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 0.000000225 RMS 0.000000028 Search for a local minimum. Step number 128 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 1.05D-11 DEPred=-1.34D-11 R=-7.78D-01 Trust test=-7.78D-01 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.16074319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79586 0.20414 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 -0.00000 0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08084 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11432 A43 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10876 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 -0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 -0.00000 0.00000 -3.02773 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 0.00000 0.00000 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36107 0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 0.00000 0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31373 0.00000 -0.00000 0.00000 -0.00000 2.31373 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 -0.00000 -0.00000 -0.00000 -2.84762 D68 0.47167 0.00000 -0.00000 0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09336 0.00000 0.00000 0.00001 0.00001 -0.09334 D76 3.02131 0.00000 0.00000 0.00001 0.00001 3.02133 D77 1.24512 0.00000 0.00000 0.00001 0.00001 1.24513 D78 -1.92340 0.00000 0.00000 0.00001 0.00001 -1.92339 D79 -2.68968 0.00000 0.00000 0.00001 0.00001 -2.68967 D80 0.42499 0.00000 0.00000 0.00001 0.00001 0.42500 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D85 -3.13933 0.00000 -0.00000 -0.00000 -0.00001 -3.13933 D86 0.00226 0.00000 -0.00000 -0.00000 -0.00001 0.00225 D87 0.00172 0.00000 -0.00000 -0.00000 -0.00001 0.00171 D88 -3.13988 0.00000 -0.00000 -0.00000 -0.00001 -3.13989 D89 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D90 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D96 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000049 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.845103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728843 5.277933 7.316785 2 9 0 -1.125669 7.880297 3.771359 3 9 0 3.832356 9.717975 3.954473 4 8 0 3.138749 5.678179 4.877471 5 1 0 3.377172 5.429822 3.958311 6 7 0 5.322745 7.403091 0.970485 7 7 0 4.498332 5.999974 2.520861 8 7 0 4.998408 7.112433 3.111066 9 7 0 2.015983 7.547908 8.471430 10 7 0 -0.444538 9.372459 15.439511 11 6 0 4.713151 6.224589 1.238930 12 6 0 5.480127 7.934858 2.169662 13 6 0 4.933346 7.261404 4.555591 14 6 0 3.529276 6.988488 5.058573 15 6 0 2.380142 8.045000 4.919166 16 6 0 1.043545 7.521087 4.564350 17 6 0 0.089430 8.349153 4.105257 18 6 0 0.282129 9.779886 4.196169 19 6 0 1.557710 10.217346 4.183359 20 6 0 2.589030 9.396520 4.382467 21 6 0 3.037537 7.616466 6.290598 22 6 0 2.288288 6.928980 7.362204 23 6 0 1.086616 5.483351 8.893705 24 6 0 1.331604 6.744132 9.356561 25 6 0 0.942202 7.293467 10.668430 26 6 0 0.248414 6.521612 11.607183 27 6 0 -0.110385 7.050913 12.833825 28 6 0 0.222776 8.373315 13.143685 29 6 0 0.915658 9.154591 12.215054 30 6 0 1.269342 8.614582 10.990496 31 6 0 -0.146545 8.926230 14.413898 32 1 0 4.420078 5.514097 0.479346 33 1 0 5.925474 8.891641 2.398542 34 1 0 0.837038 6.467184 4.690620 35 1 0 -0.579607 10.399861 4.437273 36 1 0 3.644139 8.421707 6.691002 37 1 0 0.575988 4.668840 9.384842 38 1 0 -0.017434 5.494989 11.384242 39 1 0 -0.647639 6.444910 13.553943 40 1 0 1.173696 10.179451 12.455504 41 1 0 1.805967 9.213382 10.265704 42 1 0 5.276778 8.258777 4.810331 43 1 0 5.594747 6.525118 5.018733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243146 0.000000 3 F 5.953476 5.290803 0.000000 4 O 2.845748 4.925248 4.201544 0.000000 5 H 3.744250 5.129849 4.312246 0.981520 0.000000 6 N 7.596575 7.046606 4.060066 4.796843 4.075064 7 N 5.585007 6.060424 4.040087 2.739640 1.910062 8 N 5.634138 6.207247 2.976553 2.938639 2.485439 9 N 2.562897 5.663138 5.330226 4.203931 5.167917 10 N 9.352401 11.782880 12.260396 11.749227 12.726657 11 C 6.836854 6.576198 4.511510 4.002035 3.132335 12 C 6.901033 6.797422 3.013339 4.231653 3.727854 13 C 4.671957 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718794 3.692600 2.416279 2.485773 2.959133 16 C 3.616251 2.337382 3.602184 2.807889 3.191628 17 C 4.736452 1.344537 3.988220 4.126592 4.399242 18 C 5.665581 2.402249 3.558983 5.044647 5.344056 19 C 5.851960 3.582187 2.340037 4.856492 5.126546 20 C 5.129610 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873239 3.241228 2.400860 3.215016 22 C 1.743845 5.045223 4.666398 2.908898 3.875517 23 C 1.715031 6.072725 7.061667 4.514349 5.441289 24 C 2.543270 6.206734 6.654326 4.946137 5.920546 25 C 3.989323 7.224268 7.701198 6.400717 7.377530 26 C 4.705945 8.070580 9.034675 7.372546 8.335849 27 C 6.079799 9.156800 10.074787 8.703151 9.672939 28 C 6.767746 9.481659 9.963874 9.170438 10.148175 29 C 6.299427 8.779911 8.778481 8.418295 9.386520 30 C 4.984027 7.641413 7.569157 7.034645 8.002329 31 C 8.197326 10.738543 11.218649 10.596529 11.574141 32 H 7.351809 6.869611 5.485847 4.583910 3.632899 33 H 7.406734 7.254381 2.735853 4.923135 4.572845 34 H 3.017678 2.587304 4.481237 2.440353 2.839838 35 H 6.313055 2.662673 4.490376 6.026129 6.370776 36 H 3.734070 5.618586 3.033864 3.327350 4.060818 37 H 2.444776 6.687323 8.098556 5.282320 6.154101 38 H 4.431794 8.054432 9.373151 7.234163 8.165295 39 H 6.775813 9.898879 11.087522 9.497672 10.454935 40 H 7.123166 9.272949 8.919023 9.030474 9.980810 41 H 4.918316 7.249009 6.647744 6.580807 7.521118 42 H 5.268356 6.497232 2.224434 3.351889 3.512467 43 H 4.667090 6.968245 3.799080 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149634 0.000000 10 N 15.700086 14.237175 13.664697 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201549 14.603330 13 C 3.608974 2.433222 1.453643 4.891512 12.322253 14 C 4.483402 2.890712 2.442641 3.774997 11.368306 15 C 4.966190 3.797463 3.315754 3.605315 10.973542 16 C 5.589396 4.292457 4.233199 4.026367 11.131536 17 C 6.173282 5.240932 5.159065 4.839119 11.392875 18 C 6.439099 5.905147 5.525943 5.125021 11.274165 19 C 5.693687 5.403460 4.756963 5.071831 11.464022 20 C 4.805058 4.318279 3.555083 4.523866 11.465659 21 C 5.794076 4.354066 3.769415 2.409212 9.945399 22 C 7.091318 5.402403 5.044857 1.299078 8.870277 23 C 9.187362 7.247058 7.169026 2.303136 7.766413 24 C 9.310731 7.570253 7.251710 1.377638 6.860398 25 C 10.641960 8.983433 8.579005 2.458567 5.385952 26 C 11.818003 10.044658 9.751693 3.743064 4.826412 27 C 13.053037 11.344690 10.983424 4.878415 3.505829 28 C 13.233964 11.694337 11.182572 5.072164 2.591219 29 C 12.203709 10.805764 10.184393 4.219818 3.506383 30 C 10.876508 9.433837 8.845779 2.835659 4.827576 31 C 14.593096 13.098938 12.550474 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197469 33 H 2.149049 3.226985 2.129020 7.346408 14.521539 34 H 5.902279 4.281497 4.497593 4.105168 11.208110 35 H 7.472416 6.986923 6.609104 5.580783 11.050929 36 H 6.048108 4.897399 4.045267 2.565997 9.703485 37 H 10.040380 8.016916 8.055384 3.346183 7.734631 38 H 11.857685 9.960255 9.809191 4.102894 5.626935 39 H 13.960910 12.182278 11.890211 5.843237 3.488146 40 H 12.523117 11.279112 10.552419 4.848434 3.489157 41 H 10.101781 8.806669 8.111381 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953964 12.122426 43 H 4.151281 2.777997 2.083207 5.076886 12.376305 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722389 4.145095 2.695377 1.567214 0.000000 16 C 5.119115 5.058557 3.898469 2.589745 1.478807 17 C 5.840239 5.742629 4.984929 3.820047 2.449963 18 C 6.404636 5.876227 5.301486 4.368021 2.816774 19 C 5.879505 4.964885 4.502340 3.883117 2.436574 20 C 4.945185 3.923188 3.175611 2.672040 1.469110 21 C 5.501305 4.801014 2.594303 1.467668 1.580075 22 C 6.623489 6.177550 3.870906 2.617309 2.687447 23 C 8.502751 8.397952 6.064490 4.789599 4.902267 24 C 8.809127 8.383293 6.024071 4.833443 4.741536 25 C 10.211661 9.655734 7.300483 6.185180 5.973819 26 C 11.292598 10.882780 8.498284 7.339367 7.182935 27 C 12.585345 12.073093 9.696014 8.585195 8.356600 28 C 12.903630 12.176254 9.858051 8.844191 8.509097 29 C 11.978362 11.100993 8.854002 7.920746 7.523689 30 C 10.614374 9.797952 7.527551 6.552801 6.198335 31 C 14.300185 13.511609 11.214417 10.236630 9.864616 32 H 1.080583 3.137030 4.464561 4.892513 5.502618 33 H 3.150809 1.079886 2.880078 4.054568 4.431672 34 H 5.195889 5.483391 4.174777 2.766820 2.218763 35 H 7.461607 6.923776 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267813 9.315379 7.002116 5.728811 5.881810 38 H 11.217758 11.003846 8.617478 7.404308 7.351744 39 H 13.433025 13.014274 10.620000 9.482268 9.289086 40 H 12.408876 11.374625 9.222722 8.393187 7.925137 41 H 9.943201 8.982203 6.796772 5.918966 5.502750 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742176 4.081580 3.659907 2.647775 22 C 3.118968 4.178465 4.709152 4.631646 3.880468 23 C 4.785138 5.668901 6.416717 6.694774 6.158036 24 C 4.863324 5.629856 6.078392 6.235091 5.775629 25 C 6.109163 6.702009 6.964778 7.140313 6.829949 26 C 7.157701 7.722957 8.095716 8.395586 8.120351 27 C 8.362825 8.826849 9.066999 9.361592 9.176828 28 C 8.660539 9.039443 9.057593 9.244995 9.132636 29 C 7.824191 8.191471 8.068139 8.127103 8.012997 30 C 6.522428 6.990648 6.963864 6.999224 6.783735 31 C 10.020196 10.327477 10.262284 10.451574 10.408369 32 H 5.667120 6.319753 7.009590 6.635768 5.801750 33 H 5.513834 6.104635 5.988971 4.901063 3.914424 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396282 4.401358 3.723678 2.718979 37 H 5.620593 6.454104 7.289134 7.668450 7.171266 38 H 7.193169 7.819290 8.373678 8.754111 8.428550 39 H 9.210377 9.666803 9.977699 10.339376 10.163857 40 H 8.327914 8.616975 8.316920 8.281141 8.233473 41 H 5.995881 6.453255 6.283491 6.169643 5.937946 42 H 4.304062 5.235826 5.257136 4.249771 2.949833 43 H 4.681011 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702906 4.228453 32 H 6.332617 7.343035 9.050655 9.479273 10.912342 33 H 5.011422 6.459032 8.787385 8.609847 9.786634 34 H 2.953469 3.075182 4.323904 4.700245 6.035562 35 H 4.926036 5.369083 6.841648 6.420006 7.126913 36 H 1.084759 2.125342 4.475127 3.907337 4.938959 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206992 7.351033 43 H 3.057451 4.072792 6.035225 6.085976 7.359049 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248399 13.644704 12.777363 11.402826 33 H 11.074525 12.194876 12.175693 11.024124 9.776400 34 H 6.941778 8.218889 8.687057 7.990335 6.669831 35 H 8.193536 9.051945 8.975093 8.017505 7.039216 36 H 6.269780 7.328698 7.303778 6.204585 4.915538 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631302 9.739452 9.746837 8.640126 7.374319 43 H 8.484749 9.690236 9.914068 8.977474 7.664003 31 32 33 34 35 31 C 0.000000 32 H 15.055512 0.000000 33 H 13.462518 4.166214 0.000000 34 H 10.077523 5.610827 6.084718 0.000000 35 H 10.094165 8.033226 6.981921 4.187721 0.000000 36 H 8.617827 6.902243 4.883701 3.962513 5.180001 37 H 6.628637 9.736496 9.759991 5.033678 7.658879 38 H 4.579181 11.773217 11.295937 6.817614 8.522569 39 H 2.673493 14.053230 13.177074 8.986838 9.937803 40 H 2.673744 13.256428 11.197336 8.613228 8.210644 41 H 4.593721 10.783835 8.886286 6.289832 6.408533 42 H 11.049272 5.198523 2.576441 4.789095 6.246651 43 H 11.269290 4.796671 3.546155 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633197 2.243272 0.000000 39 H 8.332289 4.693942 2.450941 0.000000 40 H 6.513236 6.336644 4.950816 4.297747 0.000000 41 H 4.096842 4.789742 4.289799 4.949459 2.475537 42 H 2.495792 7.477381 8.881639 10.716323 8.886672 43 H 3.193494 6.906274 8.548535 10.574669 9.391773 41 42 43 41 H 0.000000 42 H 6.535969 0.000000 43 H 7.008018 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200907 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3192205920 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000013 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3118 2930. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3269 1785. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001042 0.000000149 -0.000000503 2 9 0.000000563 0.000001920 -0.000000492 3 9 0.000001449 -0.000000106 0.000000631 4 8 -0.000000466 -0.000000026 -0.000000185 5 1 -0.000000422 0.000000044 -0.000000222 6 7 0.000000866 -0.000000221 0.000000509 7 7 0.000000008 -0.000000202 0.000000057 8 7 0.000000422 -0.000000443 0.000000383 9 7 -0.000000189 -0.000000235 -0.000000024 10 7 -0.000000605 -0.000000491 -0.000000037 11 6 0.000000352 0.000000013 0.000000127 12 6 0.000000895 -0.000000457 0.000000527 13 6 0.000000220 -0.000000711 0.000000401 14 6 0.000000055 -0.000000152 0.000000120 15 6 0.000000416 0.000000146 0.000000136 16 6 0.000000368 0.000000909 -0.000000184 17 6 0.000000878 0.000001391 -0.000000164 18 6 0.000001288 0.000001281 0.000000112 19 6 0.000001418 0.000000830 0.000000362 20 6 0.000001145 0.000000213 0.000000485 21 6 0.000000084 -0.000000249 0.000000128 22 6 -0.000000339 -0.000000141 -0.000000145 23 6 -0.000001211 0.000000062 -0.000000574 24 6 -0.000000745 -0.000000117 -0.000000273 25 6 -0.000000721 -0.000000192 -0.000000245 26 6 -0.000001193 -0.000000083 -0.000000487 27 6 -0.000001154 -0.000000157 -0.000000456 28 6 -0.000000646 -0.000000359 -0.000000185 29 6 -0.000000196 -0.000000472 0.000000102 30 6 -0.000000227 -0.000000369 0.000000055 31 6 -0.000000642 -0.000000450 -0.000000156 32 1 0.000000167 0.000000255 -0.000000016 33 1 0.000001249 -0.000000723 0.000000843 34 1 -0.000000106 0.000001001 -0.000000424 35 1 0.000001576 0.000001573 0.000000071 36 1 0.000000376 -0.000000570 0.000000384 37 1 -0.000001605 0.000000197 -0.000000789 38 1 -0.000001571 0.000000072 -0.000000734 39 1 -0.000001516 -0.000000071 -0.000000654 40 1 0.000000194 -0.000000621 0.000000324 41 1 0.000000135 -0.000000471 0.000000239 42 1 0.000000612 -0.000000896 0.000000614 43 1 -0.000000140 -0.000001068 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 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 0.000000121 RMS 0.000000026 Search for a local minimum. Step number 129 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -5.00D-12 DEPred=-3.85D-12 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.21341794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.46037181D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08084 A30 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 0.00000 -0.00000 -0.00000 2.95563 D8 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02773 -0.00000 0.00000 -0.00000 -0.00000 -3.02773 D22 1.18529 -0.00000 0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 0.00000 0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 0.00000 0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85795 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 -0.00000 -0.07443 D43 0.10018 0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 0.00000 0.00000 -2.36107 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 0.00000 -0.00000 -0.00000 1.19641 D58 -2.07713 -0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31373 -0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84762 0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25823 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09334 -0.00000 0.00000 -0.00003 -0.00003 -0.09337 D76 3.02133 -0.00000 0.00000 -0.00002 -0.00002 3.02130 D77 1.24513 -0.00000 0.00000 -0.00002 -0.00002 1.24511 D78 -1.92339 -0.00000 0.00000 -0.00002 -0.00002 -1.92341 D79 -2.68967 -0.00000 0.00000 -0.00002 -0.00002 -2.68969 D80 0.42500 -0.00000 0.00000 -0.00002 -0.00002 0.42498 D81 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13933 0.00000 0.00000 0.00002 0.00002 -3.13931 D86 0.00225 0.00000 0.00000 0.00002 0.00002 0.00227 D87 0.00171 0.00000 0.00000 0.00002 0.00002 0.00173 D88 -3.13989 -0.00000 0.00000 0.00002 0.00002 -3.13987 D89 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000092 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.097434D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728798 5.277948 7.316771 2 9 0 -1.125663 7.880286 3.771311 3 9 0 3.832354 9.717979 3.954480 4 8 0 3.138746 5.678181 4.877476 5 1 0 3.377175 5.429822 3.958318 6 7 0 5.322762 7.403090 0.970499 7 7 0 4.498344 5.999973 2.520873 8 7 0 4.998414 7.112434 3.111079 9 7 0 2.015975 7.547911 8.471432 10 7 0 -0.444492 9.372445 15.439536 11 6 0 4.713170 6.224586 1.238943 12 6 0 5.480136 7.934859 2.169676 13 6 0 4.933342 7.261408 4.555603 14 6 0 3.529269 6.988491 5.058577 15 6 0 2.380134 8.045000 4.919157 16 6 0 1.043542 7.521084 4.564328 17 6 0 0.089430 8.349146 4.105223 18 6 0 0.282124 9.779880 4.196135 19 6 0 1.557704 10.217344 4.183338 20 6 0 2.589024 9.396520 4.382459 21 6 0 3.037519 7.616472 6.290596 22 6 0 2.288266 6.928987 7.362200 23 6 0 1.086578 5.483364 8.893694 24 6 0 1.331588 6.744137 9.356559 25 6 0 0.942199 7.293468 10.668434 26 6 0 0.248425 6.521609 11.607193 27 6 0 -0.110362 7.050906 12.833841 28 6 0 0.222799 8.373309 13.143699 29 6 0 0.915667 9.154589 12.215062 30 6 0 1.269339 8.614584 10.990499 31 6 0 -0.146509 8.926219 14.413918 32 1 0 4.420103 5.514092 0.479358 33 1 0 5.925479 8.891644 2.398557 34 1 0 0.837036 6.467180 4.690596 35 1 0 -0.579616 10.399852 4.437227 36 1 0 3.644115 8.421716 6.691002 37 1 0 0.575939 4.668857 9.384826 38 1 0 -0.017420 5.494984 11.384254 39 1 0 -0.647605 6.444900 13.553964 40 1 0 1.173705 10.179449 12.455512 41 1 0 1.805954 9.213387 10.265702 42 1 0 5.276772 8.258782 4.810344 43 1 0 5.594741 6.525123 5.018751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243128 0.000000 3 F 5.953471 5.290803 0.000000 4 O 2.845751 4.925247 4.201545 0.000000 5 H 3.744251 5.129844 4.312249 0.981520 0.000000 6 N 7.596576 7.046592 4.060071 4.796843 4.075065 7 N 5.585010 6.060415 4.040091 2.739641 1.910063 8 N 5.634143 6.207240 2.976556 2.938640 2.485440 9 N 2.562897 5.663170 5.330223 4.203929 5.167916 10 N 9.352401 11.782954 12.260396 11.749225 12.726656 11 C 6.836855 6.576185 4.511515 4.002036 3.132336 12 C 6.901036 6.797411 3.013342 4.231653 3.727854 13 C 4.671966 6.140820 2.758308 2.414702 2.476513 14 C 3.356649 4.911288 2.959897 1.379209 1.913936 15 C 3.718785 3.692600 2.416279 2.485772 2.959131 16 C 3.616237 2.337382 3.602185 2.807888 3.191624 17 C 4.736435 1.344537 3.988221 4.126592 4.399238 18 C 5.665565 2.402249 3.558983 5.044646 5.344053 19 C 5.851948 3.582187 2.340037 4.856492 5.126545 20 C 5.129600 4.058493 1.353651 3.791211 4.066420 21 C 2.869578 4.873241 3.241223 2.400860 3.215015 22 C 1.743845 5.045232 4.666394 2.908897 3.875517 23 C 1.715031 6.072731 7.061663 4.514350 5.441290 24 C 2.543270 6.206764 6.654323 4.946137 5.920545 25 C 3.989323 7.224314 7.701196 6.400716 7.377529 26 C 4.705945 8.070637 9.034675 7.372545 8.335849 27 C 6.079799 9.156864 10.074787 8.703150 9.672938 28 C 6.767746 9.481723 9.963873 9.170437 10.148174 29 C 6.299427 8.779966 8.778478 8.418293 9.386519 30 C 4.984027 7.641460 7.569154 7.034643 8.002328 31 C 8.197326 10.738613 11.218648 10.596527 11.574140 32 H 7.351809 6.869596 5.485853 4.583911 3.632900 33 H 7.406737 7.254372 2.735854 4.923135 4.572846 34 H 3.017666 2.587304 4.481237 2.440352 2.839833 35 H 6.313038 2.662672 4.490376 6.026128 6.370773 36 H 3.734073 5.618588 3.033856 3.327350 4.060818 37 H 2.444776 6.687323 8.098551 5.282322 6.154103 38 H 4.431795 8.054488 9.373152 7.234163 8.165296 39 H 6.775813 9.898948 11.087523 9.497671 10.454935 40 H 7.123166 9.273003 8.919019 9.030472 9.980808 41 H 4.918315 7.249045 6.647739 6.580805 7.521116 42 H 5.268364 6.497232 2.224433 3.351889 3.512468 43 H 4.667104 6.968243 3.799080 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630793 6.149631 0.000000 10 N 15.700083 14.237171 13.664689 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432670 12 C 1.321201 2.197963 1.339657 7.201546 14.603323 13 C 3.608974 2.433222 1.453643 4.891506 12.322239 14 C 4.483401 2.890712 2.442641 3.774995 11.368303 15 C 4.966187 3.797462 3.315753 3.605325 10.973559 16 C 5.589388 4.292452 4.233195 4.026389 11.131574 17 C 6.173271 5.240925 5.159060 4.839146 11.392930 18 C 6.439091 5.905142 5.525940 5.125046 11.274220 19 C 5.693683 5.403459 4.756962 5.071847 11.464058 20 C 4.805056 4.318279 3.555083 4.523874 11.465676 21 C 5.794074 4.354066 3.769415 2.409211 9.945398 22 C 7.091317 5.402403 5.044857 1.299078 8.870277 23 C 9.187362 7.247060 7.169028 2.303136 7.766413 24 C 9.310730 7.570253 7.251708 1.377638 6.860398 25 C 10.641959 8.983431 8.579001 2.458567 5.385952 26 C 11.818002 10.044657 9.751688 3.743064 4.826412 27 C 13.053036 11.344688 10.983418 4.878415 3.505829 28 C 13.233962 11.694334 11.182565 5.072164 2.591219 29 C 12.203706 10.805761 10.184386 4.219818 3.506383 30 C 10.876505 9.433835 8.845774 2.835658 4.827576 31 C 14.593093 13.098935 12.550467 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590081 16.197471 33 H 2.149049 3.226986 2.129020 7.346403 14.521529 34 H 5.902270 4.281490 4.497588 4.105191 11.208148 35 H 7.472407 6.986919 6.609101 5.580813 11.051000 36 H 6.048108 4.897399 4.045267 2.565991 9.703476 37 H 10.040382 8.016919 8.055387 3.346183 7.734632 38 H 11.857686 9.960254 9.809188 4.102894 5.626935 39 H 13.960910 12.182276 11.890205 5.843237 3.488146 40 H 12.523113 11.279109 10.552412 4.848433 3.489157 41 H 10.101778 8.806666 8.111377 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953958 12.122410 43 H 4.151282 2.777997 2.083207 5.076875 12.376281 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722387 4.145092 2.695378 1.567214 0.000000 16 C 5.119107 5.058551 3.898468 2.589744 1.478807 17 C 5.840229 5.742620 4.984927 3.820047 2.449962 18 C 6.404628 5.876220 5.301485 4.368021 2.816774 19 C 5.879502 4.964881 4.502340 3.883117 2.436575 20 C 4.945185 3.923187 3.175612 2.672040 1.469110 21 C 5.501304 4.801013 2.594304 1.467668 1.580075 22 C 6.623489 6.177549 3.870906 2.617309 2.687449 23 C 8.502752 8.397952 6.064492 4.789601 4.902266 24 C 8.809127 8.383291 6.024067 4.833442 4.741543 25 C 10.211661 9.655731 7.300476 6.185179 5.973829 26 C 11.292598 10.882776 8.498275 7.339366 7.182948 27 C 12.585345 12.073088 9.696004 8.585193 8.356615 28 C 12.903629 12.176248 9.858039 8.844188 8.509111 29 C 11.978361 11.100987 8.853991 7.920744 7.523702 30 C 10.614373 9.797947 7.527542 6.552799 6.198346 31 C 14.300184 13.511602 11.214404 10.236628 9.864632 32 H 1.080583 3.137030 4.464560 4.892513 5.502616 33 H 3.150809 1.079886 2.880078 4.054567 4.431670 34 H 5.195881 5.483384 4.174775 2.766821 2.218762 35 H 7.461599 6.923769 6.344806 5.376467 3.812835 36 H 5.974546 4.904120 2.751063 2.175347 2.208846 37 H 9.267814 9.315381 7.002120 5.728813 5.881808 38 H 11.217760 11.003843 8.617469 7.404307 7.351757 39 H 13.433026 13.014269 10.619988 9.482266 9.289102 40 H 12.408874 11.374619 9.222710 8.393184 7.925149 41 H 9.943199 8.982198 6.796764 5.918964 5.502759 42 H 4.148554 2.668222 1.085169 2.174632 2.906554 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639137 3.742178 4.081581 3.659907 2.647773 22 C 3.118975 4.178472 4.709158 4.631649 3.880467 23 C 4.785141 5.668904 6.416718 6.694772 6.158033 24 C 4.863342 5.629879 6.078412 6.235102 5.775634 25 C 6.109189 6.702045 6.964811 7.140333 6.829958 26 C 7.157731 7.723001 8.095756 8.395611 8.120363 27 C 8.362859 8.826897 9.067046 9.361622 9.176842 28 C 8.660573 9.039492 9.057641 9.245025 9.132650 29 C 7.824221 8.191514 8.068182 8.127130 8.013009 30 C 6.522454 6.990685 6.963900 6.999245 6.783744 31 C 10.020232 10.327530 10.262337 10.451608 10.408385 32 H 5.667112 6.319743 7.009582 6.635765 5.801749 33 H 5.513829 6.104627 5.988965 4.901059 3.914422 34 H 1.081342 2.107930 3.395055 3.852324 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478054 4.396283 4.401359 3.723677 2.718976 37 H 5.620592 6.454102 7.289129 7.668445 7.171261 38 H 7.193199 7.819332 8.373716 8.754135 8.428562 39 H 9.210413 9.666855 9.977748 10.339407 10.163873 40 H 8.327943 8.617017 8.316963 8.281168 8.233485 41 H 5.995901 6.453284 6.283519 6.169660 5.937952 42 H 4.304063 5.235826 5.257138 4.249772 2.949834 43 H 4.681010 5.871119 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447179 6.306977 5.211568 4.269197 2.794733 29 C 6.478222 5.512496 4.953644 3.762221 2.420028 30 C 5.119744 4.128439 3.772868 2.484392 1.398604 31 C 8.822802 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343035 9.050656 9.479274 10.912344 33 H 5.011421 6.459031 8.787385 8.609844 9.786628 34 H 2.953472 3.075191 4.323911 4.700266 6.035591 35 H 4.926038 5.369089 6.841649 6.420029 7.126954 36 H 1.084759 2.125341 4.475127 3.907333 4.938953 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228562 6.869616 5.064588 4.650264 3.402033 40 H 6.931727 6.144068 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148673 6.475679 6.206988 7.351025 43 H 3.057452 4.072792 6.035228 6.085969 7.359036 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926722 13.248402 13.644706 12.777364 11.402826 33 H 11.074520 12.194869 12.175685 11.024115 9.776394 34 H 6.941811 8.218926 8.687092 7.990365 6.669858 35 H 8.193585 9.052003 8.975154 8.017560 7.039261 36 H 6.269774 7.328690 7.303770 6.204577 4.915531 37 H 2.911850 4.247454 5.289310 5.314832 4.315988 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082522 42 H 8.631292 9.739439 9.746823 8.640113 7.374309 43 H 8.484732 9.690216 9.914047 8.977456 7.663989 31 32 33 34 35 31 C 0.000000 32 H 15.055514 0.000000 33 H 13.462508 4.166214 0.000000 34 H 10.077560 5.610817 6.084712 0.000000 35 H 10.094232 8.033217 6.981915 4.187721 0.000000 36 H 8.617819 6.902242 4.883700 3.962516 5.180003 37 H 6.628637 9.736497 9.759993 5.033680 7.658874 38 H 4.579181 11.773221 11.295933 6.817648 8.522616 39 H 2.673493 14.053234 13.177067 8.986876 9.937865 40 H 2.673744 13.256429 11.197327 8.613257 8.210700 41 H 4.593721 10.783834 8.886280 6.289854 6.408569 42 H 11.049257 5.198523 2.576441 4.789095 6.246653 43 H 11.269267 4.796670 3.546156 4.769361 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633191 2.243273 0.000000 39 H 8.332281 4.693943 2.450941 0.000000 40 H 6.513227 6.336644 4.950816 4.297746 0.000000 41 H 4.096836 4.789742 4.289799 4.949459 2.475537 42 H 2.495794 7.477384 8.881629 10.716310 8.886659 43 H 3.193497 6.906281 8.548519 10.574648 9.391755 41 42 43 41 H 0.000000 42 H 6.535960 0.000000 43 H 7.008007 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200898 0.0637569 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3186937870 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2273. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1845 675. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000934 -0.000000046 -0.000000482 2 9 0.000000712 0.000001985 -0.000000394 3 9 0.000001210 -0.000000197 0.000000655 4 8 -0.000000484 -0.000000015 -0.000000233 5 1 -0.000000419 0.000000042 -0.000000191 6 7 0.000000861 -0.000000144 0.000000344 7 7 0.000000093 -0.000000024 0.000000111 8 7 0.000000349 -0.000000502 0.000000305 9 7 -0.000000502 -0.000000202 -0.000000011 10 7 -0.000000629 -0.000000551 -0.000000245 11 6 0.000000259 -0.000000062 0.000000215 12 6 0.000000918 -0.000000584 0.000000777 13 6 0.000000311 -0.000000692 0.000000332 14 6 -0.000000003 -0.000000408 0.000000011 15 6 0.000000734 0.000000498 0.000000154 16 6 0.000000277 0.000000848 -0.000000209 17 6 0.000000522 0.000001355 -0.000000256 18 6 0.000001425 0.000001327 0.000000128 19 6 0.000001634 0.000000577 0.000000441 20 6 0.000001123 0.000000492 0.000000234 21 6 0.000000175 -0.000000223 0.000000149 22 6 -0.000000384 -0.000000116 0.000000021 23 6 -0.000001097 0.000000130 -0.000000507 24 6 -0.000000705 -0.000000083 -0.000000347 25 6 -0.000000705 -0.000000207 -0.000000252 26 6 -0.000001150 -0.000000055 -0.000000552 27 6 -0.000001199 -0.000000233 -0.000000510 28 6 -0.000000683 -0.000000373 -0.000000204 29 6 -0.000000143 -0.000000428 0.000000015 30 6 -0.000000196 -0.000000447 0.000000035 31 6 -0.000000665 -0.000000325 0.000000163 32 1 0.000000142 0.000000273 -0.000000063 33 1 0.000001257 -0.000000704 0.000000814 34 1 -0.000000122 0.000000876 -0.000000400 35 1 0.000001525 0.000001614 0.000000132 36 1 0.000000408 -0.000000564 0.000000409 37 1 -0.000001570 0.000000199 -0.000000803 38 1 -0.000001589 0.000000082 -0.000000730 39 1 -0.000001564 -0.000000063 -0.000000651 40 1 0.000000194 -0.000000603 0.000000339 41 1 0.000000159 -0.000000486 0.000000274 42 1 0.000000596 -0.000000907 0.000000620 43 1 -0.000000139 -0.000001055 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001985 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 0.000000330 RMS 0.000000079 Search for a local minimum. Step number 130 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 5.00D-12 DEPred=-6.10D-12 R=-8.20D-01 Trust test=-8.20D-01 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.41395312D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14474 0.85526 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 0.00000 2.15126 A28 1.94635 0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08084 -0.00000 -0.00000 0.00000 -0.00000 2.08084 A30 2.10299 0.00000 0.00000 -0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 0.00000 2.02652 A46 2.14696 -0.00000 -0.00000 0.00000 -0.00000 2.14696 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 0.00000 -0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 0.00000 -0.00000 -0.00000 2.10876 A62 2.10150 -0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 0.00000 0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00934 0.00000 -0.00000 0.00000 -0.00000 0.00934 D2 3.12548 0.00000 -0.00000 0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 0.00000 1.73458 D7 2.95563 -0.00000 0.00000 -0.00000 0.00000 2.95563 D8 -0.00823 -0.00000 0.00000 -0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 -0.00000 0.00000 -3.12562 D28 0.00156 0.00000 0.00000 -0.00000 0.00000 0.00156 D29 -3.14052 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D30 1.14929 0.00000 -0.00000 0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 -0.00000 -0.54578 D36 -0.92430 0.00000 -0.00000 0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00000 0.00000 2.45077 D42 -0.07443 0.00000 0.00000 -0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 -0.00000 2.67303 D45 -2.36107 -0.00000 -0.00000 0.00000 -0.00000 -2.36107 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 0.00000 -0.00000 -2.85492 D48 0.30109 -0.00000 -0.00000 0.00000 0.00000 0.30109 D49 -0.25974 -0.00000 -0.00000 0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 0.00000 -0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 -0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19641 0.00000 0.00000 -0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 -0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 -0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 0.00000 -2.56588 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 -0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 -0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 -0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 0.00000 -2.47831 D71 -0.25823 -0.00000 -0.00000 0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09337 0.00000 0.00002 -0.00001 0.00001 -0.09336 D76 3.02130 0.00000 0.00002 -0.00001 0.00001 3.02131 D77 1.24511 0.00000 0.00002 -0.00001 0.00001 1.24512 D78 -1.92341 0.00000 0.00002 -0.00001 0.00001 -1.92340 D79 -2.68969 0.00000 0.00002 -0.00001 0.00001 -2.68968 D80 0.42498 0.00000 0.00002 -0.00001 0.00001 0.42499 D81 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D82 -3.13557 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.14028 0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13931 -0.00000 -0.00002 -0.00001 -0.00002 -3.13934 D86 0.00227 -0.00000 -0.00002 -0.00001 -0.00002 0.00225 D87 0.00173 -0.00000 -0.00002 -0.00001 -0.00003 0.00171 D88 -3.13987 -0.00000 -0.00002 -0.00001 -0.00003 -3.13989 D89 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00051 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 -0.00000 3.14136 D111 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 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=-2.462924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728821 5.277942 7.316778 2 9 0 -1.125667 7.880281 3.771331 3 9 0 3.832349 9.717978 3.954473 4 8 0 3.138751 5.678180 4.877475 5 1 0 3.377177 5.429823 3.958316 6 7 0 5.322756 7.403092 0.970493 7 7 0 4.498340 5.999976 2.520868 8 7 0 4.998412 7.112436 3.111074 9 7 0 2.015978 7.547911 8.471431 10 7 0 -0.444509 9.372451 15.439527 11 6 0 4.713163 6.224589 1.238938 12 6 0 5.480133 7.934861 2.169669 13 6 0 4.933344 7.261411 4.555598 14 6 0 3.529273 6.988491 5.058575 15 6 0 2.380136 8.044999 4.919160 16 6 0 1.043542 7.521081 4.564338 17 6 0 0.089428 8.349142 4.105237 18 6 0 0.282120 9.779876 4.196147 19 6 0 1.557700 10.217340 4.183344 20 6 0 2.589022 9.396518 4.382460 21 6 0 3.037526 7.616471 6.290596 22 6 0 2.288276 6.928985 7.362202 23 6 0 1.086598 5.483358 8.893700 24 6 0 1.331596 6.744136 9.356560 25 6 0 0.942201 7.293468 10.668432 26 6 0 0.248405 6.521616 11.607182 27 6 0 -0.110387 7.050915 12.833828 28 6 0 0.222790 8.373312 13.143693 29 6 0 0.915679 9.154585 12.215066 30 6 0 1.269356 8.614578 10.990505 31 6 0 -0.146522 8.926223 14.413911 32 1 0 4.420095 5.514095 0.479354 33 1 0 5.925477 8.891646 2.398550 34 1 0 0.837038 6.467177 4.690608 35 1 0 -0.579619 10.399848 4.437245 36 1 0 3.644123 8.421715 6.691001 37 1 0 0.575966 4.668849 9.384836 38 1 0 -0.017455 5.494997 11.384236 39 1 0 -0.647646 6.444914 13.553943 40 1 0 1.173730 10.179440 12.455522 41 1 0 1.805987 9.213376 10.265715 42 1 0 5.276772 8.258785 4.810337 43 1 0 5.594745 6.525127 5.018744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243135 0.000000 3 F 5.953473 5.290803 0.000000 4 O 2.845750 4.925248 4.201544 0.000000 5 H 3.744251 5.129845 4.312246 0.981520 0.000000 6 N 7.596576 7.046600 4.060067 4.796844 4.075065 7 N 5.585009 6.060417 4.040087 2.739641 1.910062 8 N 5.634141 6.207244 2.976554 2.938640 2.485440 9 N 2.562897 5.663157 5.330225 4.203930 5.167917 10 N 9.352401 11.782925 12.260398 11.749226 12.726657 11 C 6.836855 6.576190 4.511511 4.002036 3.132336 12 C 6.901036 6.797418 3.013340 4.231653 3.727855 13 C 4.671962 6.140822 2.758308 2.414702 2.476513 14 C 3.356648 4.911288 2.959898 1.379209 1.913936 15 C 3.718788 3.692600 2.416279 2.485772 2.959131 16 C 3.616242 2.337382 3.602184 2.807888 3.191625 17 C 4.736441 1.344537 3.988220 4.126592 4.399239 18 C 5.665571 2.402249 3.558983 5.044646 5.344053 19 C 5.851952 3.582187 2.340037 4.856492 5.126544 20 C 5.129604 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873240 3.241226 2.400860 3.215016 22 C 1.743845 5.045228 4.666397 2.908898 3.875517 23 C 1.715031 6.072727 7.061666 4.514350 5.441290 24 C 2.543270 6.206750 6.654326 4.946137 5.920546 25 C 3.989323 7.224294 7.701198 6.400716 7.377529 26 C 4.705945 8.070601 9.034674 7.372546 8.335849 27 C 6.079798 9.156827 10.074787 8.703151 9.672939 28 C 6.767746 9.481697 9.963875 9.170437 10.148174 29 C 6.299427 8.779955 8.778484 8.418294 9.386519 30 C 4.984027 7.641453 7.569159 7.034643 8.002329 31 C 8.197326 10.738585 11.218651 10.596528 11.574140 32 H 7.351809 6.869602 5.485848 4.583911 3.632899 33 H 7.406737 7.254379 2.735856 4.923136 4.572846 34 H 3.017669 2.587304 4.481237 2.440352 2.839835 35 H 6.313044 2.662673 4.490376 6.026129 6.370774 36 H 3.734071 5.618587 3.033861 3.327350 4.060818 37 H 2.444776 6.687322 8.098554 5.282321 6.154102 38 H 4.431795 8.054441 9.373149 7.234164 8.165296 39 H 6.775813 9.898903 11.087521 9.497672 10.454935 40 H 7.123166 9.273000 8.919026 9.030473 9.980809 41 H 4.918315 7.249052 6.647747 6.580805 7.521117 42 H 5.268361 6.497232 2.224434 3.351889 3.512468 43 H 4.667098 6.968244 3.799080 2.601765 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198770 6.630793 6.149633 0.000000 10 N 15.700085 14.237172 13.664692 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201548 14.603327 13 C 3.608974 2.433222 1.453643 4.891508 12.322244 14 C 4.483402 2.890711 2.442641 3.774996 11.368305 15 C 4.966189 3.797461 3.315754 3.605320 10.973552 16 C 5.589393 4.292453 4.233197 4.026379 11.131559 17 C 6.173277 5.240926 5.159063 4.839134 11.392909 18 C 6.439096 5.905143 5.525941 5.125035 11.274199 19 C 5.693686 5.403457 4.756963 5.071840 11.464045 20 C 4.805057 4.318278 3.555083 4.523871 11.465671 21 C 5.794075 4.354065 3.769415 2.409212 9.945399 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187363 7.247059 7.169028 2.303136 7.766413 24 C 9.310731 7.570253 7.251709 1.377638 6.860398 25 C 10.641960 8.983432 8.579003 2.458567 5.385952 26 C 11.818003 10.044658 9.751692 3.743064 4.826412 27 C 13.053037 11.344689 10.983422 4.878415 3.505829 28 C 13.233964 11.694335 11.182568 5.072164 2.591219 29 C 12.203708 10.805762 10.184388 4.219818 3.506383 30 C 10.876507 9.433835 8.845775 2.835659 4.827576 31 C 14.593095 13.098936 12.550470 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197470 33 H 2.149049 3.226986 2.129020 7.346406 14.521534 34 H 5.902276 4.281493 4.497591 4.105181 11.208132 35 H 7.472412 6.986919 6.609103 5.580800 11.050973 36 H 6.048108 4.897398 4.045267 2.565993 9.703480 37 H 10.040382 8.016917 8.055386 3.346183 7.734632 38 H 11.857686 9.960256 9.809192 4.102894 5.626936 39 H 13.960911 12.182277 11.890209 5.843237 3.488146 40 H 12.523115 11.279109 10.552413 4.848433 3.489157 41 H 10.101780 8.806666 8.111376 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953961 12.122416 43 H 4.151282 2.777998 2.083207 5.076880 12.376290 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722388 4.145095 2.695378 1.567214 0.000000 16 C 5.119110 5.058556 3.898469 2.589745 1.478807 17 C 5.840233 5.742626 4.984928 3.820047 2.449963 18 C 6.404631 5.876225 5.301486 4.368021 2.816774 19 C 5.879502 4.964884 4.502340 3.883117 2.436574 20 C 4.945184 3.923188 3.175611 2.672040 1.469111 21 C 5.501304 4.801014 2.594304 1.467668 1.580074 22 C 6.623489 6.177551 3.870906 2.617309 2.687448 23 C 8.502752 8.397953 6.064492 4.789600 4.902266 24 C 8.809127 8.383292 6.024069 4.833443 4.741540 25 C 10.211661 9.655733 7.300479 6.185179 5.973825 26 C 11.292598 10.882779 8.498281 7.339367 7.182938 27 C 12.585345 12.073092 9.696010 8.585194 8.356606 28 C 12.903630 12.176251 9.858044 8.844189 8.509105 29 C 11.978362 11.100989 8.853993 7.920744 7.523700 30 C 10.614373 9.797949 7.527543 6.552799 6.198345 31 C 14.300184 13.511606 11.214409 10.236629 9.864626 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054569 4.431674 34 H 5.195885 5.483389 4.174776 2.766820 2.218763 35 H 7.461602 6.923774 6.344806 5.376467 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267814 9.315381 7.002118 5.728812 5.881809 38 H 11.217759 11.003847 8.617478 7.404308 7.351745 39 H 13.433025 13.014273 10.619997 9.482267 9.289091 40 H 12.408875 11.374621 9.222711 8.393185 7.925150 41 H 9.943200 8.982199 6.796762 5.918964 5.502763 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892871 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639136 3.742177 4.081580 3.659907 2.647774 22 C 3.118972 4.178469 4.709155 4.631647 3.880468 23 C 4.785138 5.668902 6.416717 6.694772 6.158034 24 C 4.863334 5.629869 6.078403 6.235097 5.775632 25 C 6.109177 6.702030 6.964797 7.140324 6.829955 26 C 7.157711 7.722973 8.095729 8.395594 8.120354 27 C 8.362839 8.826869 9.067018 9.361604 9.176833 28 C 8.660559 9.039473 9.057623 9.245014 9.132645 29 C 7.824214 8.191505 8.068175 8.127127 8.013009 30 C 6.522450 6.990680 6.963896 6.999245 6.783746 31 C 10.020218 10.327509 10.262317 10.451595 10.408380 32 H 5.667115 6.319746 7.009584 6.635764 5.801748 33 H 5.513834 6.104634 5.988972 4.901065 3.914426 34 H 1.081342 2.107930 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478054 4.396283 4.401359 3.723678 2.718978 37 H 5.620592 6.454102 7.289131 7.668446 7.171263 38 H 7.193173 7.819296 8.373682 8.754112 8.428550 39 H 9.210389 9.666820 9.977714 10.339384 10.163862 40 H 8.327941 8.617016 8.316964 8.281171 8.233489 41 H 5.995906 6.453291 6.283530 6.169670 5.937960 42 H 4.304063 5.235826 5.257137 4.249772 2.949833 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702905 4.228453 32 H 6.332616 7.343035 9.050656 9.479273 10.912343 33 H 5.011422 6.459033 8.787386 8.609846 9.786632 34 H 2.953471 3.075187 4.323906 4.700256 6.035578 35 H 4.926037 5.369086 6.841648 6.420019 7.126937 36 H 1.084759 2.125341 4.475127 3.907334 4.938956 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148673 6.475678 6.206990 7.351028 43 H 3.057452 4.072792 6.035227 6.085972 7.359042 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248400 13.644705 12.777364 11.402827 33 H 11.074524 12.194874 12.175689 11.024119 9.776396 34 H 6.941790 8.218905 8.687077 7.990358 6.669853 35 H 8.193553 9.051969 8.975130 8.017550 7.039256 36 H 6.269778 7.328694 7.303773 6.204579 4.915532 37 H 2.911850 4.247454 5.289309 5.314832 4.315988 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631299 9.739447 9.746829 8.640115 7.374310 43 H 8.484744 9.690228 9.914055 8.977458 7.663989 31 32 33 34 35 31 C 0.000000 32 H 15.055513 0.000000 33 H 13.462513 4.166214 0.000000 34 H 10.077545 5.610822 6.084717 0.000000 35 H 10.094207 8.033220 6.981921 4.187721 0.000000 36 H 8.617822 6.902242 4.883702 3.962514 5.180003 37 H 6.628637 9.736497 9.759993 5.033678 7.658876 38 H 4.579181 11.773218 11.295938 6.817621 8.522575 39 H 2.673493 14.053231 13.177072 8.986851 9.937823 40 H 2.673744 13.256430 11.197330 8.613254 8.210699 41 H 4.593721 10.783835 8.886281 6.289856 6.408580 42 H 11.049263 5.198523 2.576441 4.789095 6.246653 43 H 11.269275 4.796671 3.546154 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633196 2.243272 0.000000 39 H 8.332287 4.693942 2.450941 0.000000 40 H 6.513228 6.336644 4.950816 4.297747 0.000000 41 H 4.096835 4.789742 4.289799 4.949459 2.475537 42 H 2.495793 7.477383 8.881638 10.716319 8.886659 43 H 3.193495 6.906278 8.548534 10.574663 9.391754 41 42 43 41 H 0.000000 42 H 6.535958 0.000000 43 H 7.008001 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200902 0.0637569 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3188917413 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2139. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2139. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2462 1662. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001045 0.000000120 -0.000000514 2 9 0.000000569 0.000001908 -0.000000483 3 9 0.000001275 -0.000000134 0.000000703 4 8 -0.000000451 -0.000000017 -0.000000250 5 1 -0.000000421 0.000000023 -0.000000178 6 7 0.000000869 -0.000000184 0.000000414 7 7 0.000000061 -0.000000152 0.000000062 8 7 0.000000386 -0.000000417 0.000000369 9 7 -0.000000224 -0.000000238 -0.000000076 10 7 -0.000000573 -0.000000580 -0.000000233 11 6 0.000000327 -0.000000022 0.000000195 12 6 0.000000895 -0.000000556 0.000000613 13 6 0.000000197 -0.000000697 0.000000404 14 6 -0.000000043 -0.000000247 0.000000121 15 6 0.000000535 0.000000389 0.000000050 16 6 0.000000343 0.000000928 -0.000000162 17 6 0.000000810 0.000001370 -0.000000175 18 6 0.000001305 0.000001208 0.000000093 19 6 0.000001641 0.000000813 0.000000388 20 6 0.000001126 0.000000230 0.000000387 21 6 0.000000157 -0.000000288 0.000000238 22 6 -0.000000329 -0.000000129 -0.000000123 23 6 -0.000001163 0.000000093 -0.000000605 24 6 -0.000000753 -0.000000117 -0.000000238 25 6 -0.000000712 -0.000000159 -0.000000240 26 6 -0.000001135 -0.000000085 -0.000000507 27 6 -0.000001099 -0.000000090 -0.000000399 28 6 -0.000000688 -0.000000387 -0.000000131 29 6 -0.000000263 -0.000000453 0.000000128 30 6 -0.000000271 -0.000000424 0.000000017 31 6 -0.000000647 -0.000000370 -0.000000020 32 1 0.000000166 0.000000269 -0.000000040 33 1 0.000001234 -0.000000705 0.000000840 34 1 -0.000000114 0.000000954 -0.000000430 35 1 0.000001544 0.000001621 0.000000093 36 1 0.000000365 -0.000000571 0.000000379 37 1 -0.000001611 0.000000188 -0.000000793 38 1 -0.000001530 0.000000042 -0.000000719 39 1 -0.000001470 -0.000000086 -0.000000642 40 1 0.000000145 -0.000000616 0.000000299 41 1 0.000000100 -0.000000450 0.000000210 42 1 0.000000603 -0.000000899 0.000000616 43 1 -0.000000109 -0.000001083 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 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 0.000000333 RMS 0.000000063 Search for a local minimum. Step number 131 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 2.05D-11 DEPred=-2.46D-11 R=-8.31D-01 Trust test=-8.31D-01 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.21032060D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24880 0.75120 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18735 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 2.86522 -0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 -0.00000 -0.00000 0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 -0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 -0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10798 A26 2.03223 -0.00000 0.00000 -0.00000 0.00000 2.03223 A27 2.15126 0.00000 -0.00000 0.00000 0.00000 2.15127 A28 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08084 0.00000 0.00000 -0.00001 -0.00001 2.08083 A30 2.10299 -0.00000 -0.00000 0.00001 0.00000 2.10300 A31 2.10047 -0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 -0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 0.00000 -0.00000 2.11432 A43 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 -0.00000 0.00000 0.00000 2.02652 A46 2.14696 0.00000 0.00000 -0.00001 -0.00001 2.14695 A47 1.93019 -0.00000 -0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 -0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 0.00000 2.12028 A59 2.08862 0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10876 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 -0.00000 0.00933 D2 3.12548 -0.00000 0.00000 -0.00001 -0.00001 3.12547 D3 -0.00799 0.00000 -0.00000 0.00000 0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00001 0.00001 -0.81309 D6 1.73458 -0.00000 -0.00000 0.00001 0.00001 1.73459 D7 2.95563 0.00000 -0.00000 0.00001 0.00001 2.95565 D8 -0.00823 0.00000 -0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 -0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00001 -0.00001 0.00972 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 0.00000 -0.00000 -3.02773 D22 1.18529 -0.00000 -0.00000 0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 0.00001 0.00000 2.25165 D24 0.09529 -0.00000 -0.00000 0.00001 0.00000 0.09529 D25 -1.97488 0.00000 -0.00000 0.00001 0.00000 -1.97487 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 -0.00000 0.00001 0.00001 -3.12561 D28 0.00156 -0.00000 -0.00000 0.00000 0.00000 0.00156 D29 -3.14052 -0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00001 -0.00001 -1.35165 D32 -2.66014 -0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01954 D34 0.76272 -0.00000 0.00000 -0.00001 -0.00001 0.76271 D35 -0.54578 0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00001 -0.00001 2.85794 D38 1.54945 0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 -0.00000 0.00001 0.00001 -0.03862 D40 -2.56382 -0.00000 -0.00000 0.00001 0.00001 -2.56381 D41 2.45077 -0.00000 -0.00000 0.00001 0.00001 2.45078 D42 -0.07442 -0.00000 -0.00000 0.00001 0.00001 -0.07442 D43 0.10018 0.00000 0.00000 -0.00001 -0.00001 0.10017 D44 2.67303 0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36107 0.00000 0.00000 -0.00001 -0.00001 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 -0.00001 -0.00001 -2.85492 D48 0.30109 -0.00000 -0.00000 -0.00001 -0.00001 0.30108 D49 -0.25974 0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 -0.00001 -0.00001 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 0.00001 0.00001 0.03503 D54 3.04466 0.00000 -0.00000 0.00001 0.00001 3.04466 D55 -2.51650 -0.00000 -0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 -0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 0.00001 0.00001 1.19643 D58 -2.07713 -0.00000 -0.00000 0.00001 0.00001 -2.07712 D59 -0.21352 0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 -0.00000 0.00000 0.00000 -2.56587 D61 2.31373 0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 0.00000 0.00000 3.13344 D64 -0.20372 -0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 0.00000 -0.00000 0.00000 0.00000 -2.84762 D68 0.47167 0.00000 -0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 -0.00000 0.00000 0.00000 -2.47830 D71 -0.25824 0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09336 0.00000 -0.00001 0.00007 0.00006 -0.09329 D76 3.02131 -0.00000 -0.00001 0.00007 0.00006 3.02137 D77 1.24512 0.00000 -0.00001 0.00007 0.00006 1.24518 D78 -1.92340 0.00000 -0.00001 0.00006 0.00005 -1.92335 D79 -2.68968 0.00000 -0.00001 0.00006 0.00006 -2.68962 D80 0.42499 0.00000 -0.00001 0.00006 0.00005 0.42504 D81 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 -0.00000 -0.00001 -0.00001 -3.13558 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13934 0.00000 0.00002 0.00000 0.00002 -3.13932 D86 0.00225 0.00000 0.00002 0.00000 0.00002 0.00227 D87 0.00171 0.00000 0.00002 0.00000 0.00002 0.00173 D88 -3.13989 0.00000 0.00002 0.00000 0.00002 -3.13987 D89 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000062 0.000004 NO Predicted change in Energy=-1.928745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728912 5.277906 7.316806 2 9 0 -1.125674 7.880346 3.771450 3 9 0 3.832375 9.717967 3.954469 4 8 0 3.138745 5.678172 4.877458 5 1 0 3.377158 5.429819 3.958294 6 7 0 5.322714 7.403088 0.970459 7 7 0 4.498304 5.999970 2.520836 8 7 0 4.998396 7.112421 3.111042 9 7 0 2.016000 7.547899 8.471428 10 7 0 -0.444630 9.372487 15.439461 11 6 0 4.713112 6.224589 1.238904 12 6 0 5.480113 7.934847 2.169637 13 6 0 4.933352 7.261384 4.555568 14 6 0 3.529286 6.988476 5.058566 15 6 0 2.380163 8.045002 4.919183 16 6 0 1.043553 7.521107 4.564391 17 6 0 0.089437 8.349186 4.105325 18 6 0 0.282155 9.779917 4.196244 19 6 0 1.557740 10.217361 4.183409 20 6 0 2.589055 9.396523 4.382489 21 6 0 3.037573 7.616450 6.290604 22 6 0 2.288325 6.928964 7.362211 23 6 0 1.086672 5.483328 8.893720 24 6 0 1.331631 6.744119 9.356563 25 6 0 0.942206 7.293462 10.668422 26 6 0 0.248442 6.521599 11.607185 27 6 0 -0.110382 7.050908 12.833817 28 6 0 0.222731 8.373328 13.143655 29 6 0 0.915589 9.154612 12.215014 30 6 0 1.269298 8.614594 10.990467 31 6 0 -0.146615 8.926251 14.413858 32 1 0 4.420025 5.514105 0.479318 33 1 0 5.925469 8.891625 2.398518 34 1 0 0.837037 6.467205 4.690657 35 1 0 -0.579568 10.399900 4.437374 36 1 0 3.644189 8.421680 6.691006 37 1 0 0.576055 4.668813 9.384862 38 1 0 -0.017368 5.494962 11.384261 39 1 0 -0.647616 6.444898 13.553943 40 1 0 1.173590 10.179485 12.455448 41 1 0 1.805905 9.213402 10.265667 42 1 0 5.276795 8.258752 4.810311 43 1 0 5.594754 6.525090 5.018698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243177 0.000000 3 F 5.953487 5.290803 0.000000 4 O 2.845744 4.925251 4.201544 0.000000 5 H 3.744248 5.129863 4.312244 0.981520 0.000000 6 N 7.596574 7.046633 4.060060 4.796842 4.075063 7 N 5.585001 6.060444 4.040082 2.739639 1.910060 8 N 5.634130 6.207261 2.976549 2.938638 2.485437 9 N 2.562898 5.663077 5.330228 4.203934 5.167920 10 N 9.352401 11.782733 12.260391 11.749232 12.726661 11 C 6.836852 6.576226 4.511504 4.002034 3.132334 12 C 6.901028 6.797441 3.013334 4.231652 3.727852 13 C 4.671944 6.140827 2.758310 2.414702 2.476511 14 C 3.356642 4.911289 2.959901 1.379209 1.913937 15 C 3.718809 3.692601 2.416279 2.485773 2.959137 16 C 3.616277 2.337382 3.602184 2.807891 3.191638 17 C 4.736481 1.344537 3.988220 4.126594 4.399254 18 C 5.665608 2.402249 3.558983 5.044648 5.344064 19 C 5.851982 3.582187 2.340037 4.856492 5.126551 20 C 5.129626 4.058495 1.353651 3.791211 4.066422 21 C 2.869577 4.873233 3.241236 2.400862 3.215018 22 C 1.743846 5.045204 4.666405 2.908899 3.875519 23 C 1.715030 6.072712 7.061675 4.514347 5.441288 24 C 2.543271 6.206678 6.654330 4.946139 5.920547 25 C 3.989324 7.224180 7.701199 6.400719 7.377531 26 C 4.705945 8.070511 9.034678 7.372547 8.335849 27 C 6.079799 9.156707 10.074788 8.703154 9.672940 28 C 6.767746 9.481533 9.963871 9.170443 10.148178 29 C 6.299428 8.779766 8.778475 8.418301 9.386524 30 C 4.984027 7.641284 7.569152 7.034649 8.002333 31 C 8.197327 10.738404 11.218645 10.596534 11.574145 32 H 7.351810 6.869644 5.485842 4.583910 3.632898 33 H 7.406728 7.254395 2.735848 4.923135 4.572843 34 H 3.017703 2.587305 4.481236 2.440354 2.839849 35 H 6.313084 2.662675 4.490375 6.026129 6.370785 36 H 3.734064 5.618580 3.033877 3.327351 4.060819 37 H 2.444776 6.687318 8.098564 5.282317 6.154100 38 H 4.431794 8.054397 9.373159 7.234162 8.165295 39 H 6.775813 9.898799 11.087525 9.497673 10.454936 40 H 7.123167 9.272782 8.919012 9.030481 9.980815 41 H 4.918316 7.248865 6.647735 6.580813 7.521122 42 H 5.268343 6.497233 2.224437 3.351889 3.512466 43 H 4.667066 6.968250 3.799082 2.601768 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184438 1.354984 0.000000 9 N 8.198773 6.630797 6.149639 0.000000 10 N 15.700090 14.237182 13.664712 7.611656 0.000000 11 C 1.353712 1.319069 2.091538 7.831664 15.432673 12 C 1.321201 2.197962 1.339656 7.201554 14.603343 13 C 3.608974 2.433222 1.453643 4.891523 12.322280 14 C 4.483404 2.890712 2.442641 3.774999 11.368311 15 C 4.966194 3.797466 3.315754 3.605297 10.973510 16 C 5.589409 4.292468 4.233206 4.026328 11.131462 17 C 6.173303 5.240947 5.159076 4.839066 11.392762 18 C 6.439119 5.905160 5.525951 5.124970 11.274047 19 C 5.693699 5.403467 4.756967 5.071799 11.463944 20 C 4.805062 4.318281 3.555084 4.523851 11.465621 21 C 5.794078 4.354066 3.769414 2.409213 9.945401 22 C 7.091320 5.402403 5.044857 1.299078 8.870277 23 C 9.187361 7.247055 7.169023 2.303136 7.766413 24 C 9.310732 7.570254 7.251713 1.377638 6.860399 25 C 10.641962 8.983436 8.579012 2.458567 5.385952 26 C 11.818004 10.044659 9.751697 3.743064 4.826412 27 C 13.053039 11.344692 10.983431 4.878416 3.505828 28 C 13.233968 11.694342 11.182584 5.072164 2.591219 29 C 12.203713 10.805772 10.184408 4.219818 3.506384 30 C 10.876512 9.433843 8.845792 2.835659 4.827577 31 C 14.593100 13.098945 12.550488 6.472189 1.157498 32 H 2.150424 2.099997 3.132906 8.590080 16.197465 33 H 2.149049 3.226985 2.129019 7.346413 14.521556 34 H 5.902292 4.281508 4.497599 4.105129 11.208039 35 H 7.472437 6.986937 6.609112 5.580723 11.050778 36 H 6.048110 4.897399 4.045266 2.566008 9.703502 37 H 10.040379 8.016912 8.055379 3.346183 7.734631 38 H 11.857686 9.960253 9.809191 4.102893 5.626935 39 H 13.960912 12.182279 11.890216 5.843237 3.488145 40 H 12.523122 11.279122 10.552438 4.848434 3.489157 41 H 10.101786 8.806677 8.111398 2.457098 5.644322 42 H 3.934302 3.309055 2.068597 4.953976 12.122456 43 H 4.151280 2.777997 2.083207 5.076905 12.376354 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538733 0.000000 14 C 4.071214 3.612099 1.516208 0.000000 15 C 4.722394 4.145097 2.695375 1.567213 0.000000 16 C 5.119129 5.058567 3.898471 2.589744 1.478807 17 C 5.840261 5.742643 4.984932 3.820047 2.449963 18 C 6.404655 5.876240 5.301487 4.368021 2.816773 19 C 5.879516 4.964893 4.502340 3.883117 2.436573 20 C 4.945190 3.923191 3.175610 2.672041 1.469110 21 C 5.501307 4.801015 2.594301 1.467668 1.580075 22 C 6.623490 6.177551 3.870907 2.617309 2.687445 23 C 8.502749 8.397950 6.064486 4.789597 4.902268 24 C 8.809127 8.383295 6.024078 4.833443 4.741524 25 C 10.211661 9.655740 7.300497 6.185182 5.973799 26 C 11.292597 10.882783 8.498292 7.339368 7.182921 27 C 12.585345 12.073099 9.696028 8.585197 8.356582 28 C 12.903631 12.176264 9.858073 8.844195 8.509068 29 C 11.978364 11.101005 8.854030 7.920751 7.523653 30 C 10.614375 9.797962 7.527576 6.552805 6.198302 31 C 14.300186 13.511620 11.214442 10.236635 9.864585 32 H 1.080583 3.137030 4.464561 4.892515 5.502625 33 H 3.150809 1.079886 2.880078 4.054569 4.431672 34 H 5.195904 5.483400 4.174778 2.766819 2.218762 35 H 7.461628 6.923789 6.344804 5.376465 3.812833 36 H 5.974547 4.904121 2.751059 2.175347 2.208846 37 H 9.267810 9.315376 7.002109 5.728808 5.881814 38 H 11.217757 11.003846 8.617478 7.404307 7.351741 39 H 13.433024 13.014278 10.620010 9.482269 9.289072 40 H 12.408878 11.374640 9.222756 8.393194 7.925094 41 H 9.943203 8.982216 6.796802 5.918972 5.502710 42 H 4.148554 2.668222 1.085169 2.174631 2.906548 43 H 3.892869 3.180834 1.092735 2.117186 3.557194 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771159 2.377412 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639132 3.742171 4.081576 3.659906 2.647778 22 C 3.118956 4.178450 4.709140 4.631640 3.880467 23 C 4.785133 5.668893 6.416713 6.694775 6.158040 24 C 4.863293 5.629812 6.078351 6.235067 5.775619 25 C 6.109115 6.701940 6.964711 7.140270 6.829928 26 C 7.157665 7.722905 8.095667 8.395557 8.120338 27 C 8.362779 8.826779 9.066931 9.361550 9.176808 28 C 8.660474 9.039345 9.057493 9.244930 9.132603 29 C 7.824113 8.191355 8.068018 8.127021 8.012955 30 C 6.522357 6.990543 6.963756 6.999150 6.783697 31 C 10.020126 10.327370 10.262174 10.451501 10.408333 32 H 5.667137 6.319779 7.009612 6.635781 5.801755 33 H 5.513840 6.104646 5.988980 4.901068 3.914425 34 H 1.081343 2.107931 3.395056 3.852323 3.427162 35 H 3.307280 2.182488 1.088618 2.160071 3.324147 36 H 3.478050 4.396278 4.401354 3.723678 2.718984 37 H 5.620594 6.454103 7.289136 7.668455 7.171272 38 H 7.193153 7.819266 8.373658 8.754102 8.428549 39 H 9.210338 9.666744 9.977643 10.339342 10.163843 40 H 8.327825 8.616840 8.316775 8.281041 8.233422 41 H 5.995798 6.453134 6.283362 6.169553 5.937898 42 H 4.304061 5.235825 5.257133 4.249767 2.949830 43 H 4.681013 5.871123 6.284429 5.534262 4.205248 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890043 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478225 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772867 2.484392 1.398604 31 C 8.822805 7.722940 6.621679 5.702906 4.228454 32 H 6.332619 7.343037 9.050655 9.479272 10.912340 33 H 5.011422 6.459033 8.787383 8.609850 9.786641 34 H 2.953464 3.075168 4.323895 4.700211 6.035514 35 H 4.926029 5.369066 6.841641 6.419956 7.126829 36 H 1.084759 2.125344 4.475126 3.907343 4.938970 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852779 2.724305 2.737107 2.160512 39 H 8.228563 6.869615 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725780 4.038933 2.673716 2.143445 42 H 2.760061 4.148673 6.475673 6.207000 7.351048 43 H 3.057448 4.072793 6.035219 6.085990 7.359075 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926717 13.248396 13.644701 12.777360 11.402823 33 H 11.074530 12.194884 12.175706 11.024139 9.776414 34 H 6.941741 8.218842 8.686993 7.990261 6.669763 35 H 8.193473 9.051858 8.974965 8.017351 7.039080 36 H 6.269787 7.328707 7.303793 6.204604 4.915556 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397453 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631312 9.739467 9.746862 8.640157 7.374347 43 H 8.484765 9.690261 9.914109 8.977524 7.664048 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462533 4.166214 0.000000 34 H 10.077456 5.610845 6.084724 0.000000 35 H 10.094023 8.033252 6.981929 4.187722 0.000000 36 H 8.617844 6.902245 4.883701 3.962508 5.179993 37 H 6.628637 9.736495 9.759988 5.033675 7.658880 38 H 4.579182 11.773216 11.295938 6.817595 8.522542 39 H 2.673493 14.053227 13.177080 8.986798 9.937731 40 H 2.673744 13.256424 11.197355 8.613145 8.210460 41 H 4.593722 10.783832 8.886303 6.289756 6.408373 42 H 11.049301 5.198523 2.576441 4.789093 6.246646 43 H 11.269336 4.796670 3.546153 4.769364 7.312615 36 37 38 39 40 36 H 0.000000 37 H 5.545658 0.000000 38 H 6.633199 2.243273 0.000000 39 H 8.332297 4.693942 2.450941 0.000000 40 H 6.513258 6.336644 4.950816 4.297746 0.000000 41 H 4.096866 4.789742 4.289798 4.949459 2.475536 42 H 2.495789 7.477375 8.881640 10.716335 8.886711 43 H 3.193490 6.906265 8.548537 10.574689 9.391834 41 42 43 41 H 0.000000 42 H 6.536003 0.000000 43 H 7.008073 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200923 0.0637573 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3202720962 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000022 -0.000004 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1732. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2500 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2492 820. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001012 0.000000291 -0.000000473 2 9 0.000000712 0.000002024 -0.000000472 3 9 0.000001507 -0.000000159 0.000000622 4 8 -0.000000528 -0.000000086 -0.000000019 5 1 -0.000000451 0.000000137 -0.000000299 6 7 0.000000802 -0.000000338 0.000000771 7 7 -0.000000064 -0.000000283 0.000000092 8 7 0.000000527 -0.000000592 0.000000414 9 7 -0.000000068 -0.000000191 0.000000035 10 7 -0.000000807 -0.000000105 0.000000771 11 6 0.000000449 0.000000182 -0.000000083 12 6 0.000000847 -0.000000218 0.000000281 13 6 0.000000326 -0.000000731 0.000000324 14 6 0.000000395 0.000000006 0.000000165 15 6 0.000000197 -0.000000078 0.000000251 16 6 0.000000510 0.000000799 -0.000000225 17 6 0.000000614 0.000001399 -0.000000194 18 6 0.000001221 0.000001374 0.000000117 19 6 0.000001374 0.000000776 0.000000418 20 6 0.000001283 0.000000248 0.000000510 21 6 -0.000000107 -0.000000145 -0.000000085 22 6 -0.000000336 -0.000000207 -0.000000226 23 6 -0.000001389 -0.000000065 -0.000000486 24 6 -0.000000713 -0.000000188 -0.000000347 25 6 -0.000000744 -0.000000280 -0.000000265 26 6 -0.000001299 -0.000000145 -0.000000308 27 6 -0.000001173 -0.000000223 -0.000000515 28 6 -0.000000592 -0.000000167 -0.000000113 29 6 -0.000000217 -0.000000584 0.000000104 30 6 -0.000000185 -0.000000087 0.000000165 31 6 -0.000000418 -0.000000979 -0.000001183 32 1 0.000000151 0.000000213 0.000000053 33 1 0.000001303 -0.000000762 0.000000847 34 1 -0.000000112 0.000001030 -0.000000392 35 1 0.000001552 0.000001505 0.000000018 36 1 0.000000370 -0.000000601 0.000000379 37 1 -0.000001586 0.000000233 -0.000000779 38 1 -0.000001564 0.000000105 -0.000000731 39 1 -0.000001517 -0.000000066 -0.000000684 40 1 0.000000222 -0.000000621 0.000000311 41 1 0.000000136 -0.000000500 0.000000268 42 1 0.000000636 -0.000000895 0.000000612 43 1 -0.000000254 -0.000001027 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 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 0.000000960 RMS 0.000000093 Search for a local minimum. Step number 132 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 1.86D-11 DEPred=-1.93D-11 R=-9.67D-01 Trust test=-9.67D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-7.27884169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78411 0.21589 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18735 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10798 0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15127 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00001 0.00001 2.08084 A30 2.10300 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 0.00000 0.00000 -0.00000 -0.00000 2.11432 A43 2.10717 -0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00001 2.14696 A47 1.93019 0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 -0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00933 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12547 0.00000 0.00000 0.00001 0.00001 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D5 -0.81309 -0.00000 -0.00000 -0.00001 -0.00001 -0.81310 D6 1.73459 0.00000 -0.00000 -0.00001 -0.00001 1.73458 D7 2.95565 -0.00000 -0.00000 -0.00001 -0.00001 2.95563 D8 -0.00823 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00972 0.00000 0.00000 0.00001 0.00001 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 -0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 -0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25165 0.00000 -0.00000 -0.00000 -0.00000 2.25165 D24 0.09529 -0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97487 -0.00000 -0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 -0.00000 -0.00001 -3.12562 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35165 0.00000 0.00000 0.00001 0.00001 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01954 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76271 0.00000 0.00000 0.00001 0.00001 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00001 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85794 0.00000 0.00000 0.00001 0.00001 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00001 1.54945 D39 -0.03862 -0.00000 -0.00000 -0.00001 -0.00001 -0.03863 D40 -2.56381 -0.00000 -0.00000 -0.00001 -0.00001 -2.56382 D41 2.45078 -0.00000 -0.00000 -0.00001 -0.00001 2.45077 D42 -0.07442 -0.00000 -0.00000 -0.00001 -0.00001 -0.07443 D43 0.10017 -0.00000 0.00000 0.00001 0.00001 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00001 0.00001 -2.36107 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00001 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03503 0.00000 -0.00000 -0.00000 -0.00001 0.03502 D54 3.04466 0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19643 -0.00000 -0.00000 -0.00001 -0.00001 1.19642 D58 -2.07712 -0.00000 -0.00000 -0.00001 -0.00001 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 -0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84762 0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47830 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09329 -0.00000 -0.00001 -0.00005 -0.00006 -0.09335 D76 3.02137 -0.00000 -0.00001 -0.00004 -0.00006 3.02131 D77 1.24518 -0.00000 -0.00001 -0.00004 -0.00006 1.24512 D78 -1.92335 -0.00000 -0.00001 -0.00004 -0.00005 -1.92340 D79 -2.68962 -0.00000 -0.00001 -0.00004 -0.00005 -2.68968 D80 0.42504 -0.00000 -0.00001 -0.00004 -0.00005 0.42499 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13932 -0.00000 -0.00000 0.00001 0.00001 -3.13931 D86 0.00227 -0.00000 -0.00000 0.00001 0.00001 0.00228 D87 0.00173 -0.00000 -0.00000 0.00001 0.00001 0.00174 D88 -3.13987 -0.00000 -0.00000 0.00001 0.00001 -3.13986 D89 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 0.00000 0.00000 0.00052 D91 0.00021 0.00000 -0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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 0.000217 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.130972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728820 5.277940 7.316778 2 9 0 -1.125664 7.880299 3.771341 3 9 0 3.832360 9.717975 3.954479 4 8 0 3.138747 5.678178 4.877473 5 1 0 3.377170 5.429822 3.958312 6 7 0 5.322750 7.403091 0.970490 7 7 0 4.498331 5.999975 2.520863 8 7 0 4.998410 7.112431 3.111071 9 7 0 2.015983 7.547907 8.471432 10 7 0 -0.444526 9.372457 15.439517 11 6 0 4.713153 6.224590 1.238933 12 6 0 5.480132 7.934857 2.169667 13 6 0 4.933346 7.261402 4.555595 14 6 0 3.529274 6.988487 5.058575 15 6 0 2.380141 8.044999 4.919163 16 6 0 1.043545 7.521088 4.564342 17 6 0 0.089433 8.349154 4.105245 18 6 0 0.282132 9.779888 4.196159 19 6 0 1.557713 10.217347 4.183355 20 6 0 2.589032 9.396520 4.382467 21 6 0 3.037532 7.616466 6.290598 22 6 0 2.288280 6.928981 7.362203 23 6 0 1.086597 5.483356 8.893700 24 6 0 1.331598 6.744133 9.356561 25 6 0 0.942202 7.293466 10.668432 26 6 0 0.248432 6.521605 11.607194 27 6 0 -0.110364 7.050906 12.833837 28 6 0 0.222783 8.373314 13.143689 29 6 0 0.915647 9.154595 12.215050 30 6 0 1.269328 8.614587 10.990492 31 6 0 -0.146535 8.926227 14.413903 32 1 0 4.420079 5.514100 0.479348 33 1 0 5.925481 8.891638 2.398550 34 1 0 0.837037 6.467185 4.690609 35 1 0 -0.579605 10.399862 4.437259 36 1 0 3.644133 8.421707 6.691003 37 1 0 0.575960 4.668849 9.384833 38 1 0 -0.017402 5.494977 11.384259 39 1 0 -0.647603 6.444898 13.553962 40 1 0 1.173675 10.179459 12.455495 41 1 0 1.805940 9.213391 10.265693 42 1 0 5.276779 8.258774 4.810337 43 1 0 5.594745 6.525114 5.018738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243136 0.000000 3 F 5.953474 5.290803 0.000000 4 O 2.845750 4.925248 4.201544 0.000000 5 H 3.744251 5.129845 4.312247 0.981520 0.000000 6 N 7.596576 7.046598 4.060067 4.796844 4.075065 7 N 5.585009 6.060416 4.040087 2.739641 1.910062 8 N 5.634142 6.207243 2.976553 2.938640 2.485440 9 N 2.562897 5.663152 5.330224 4.203930 5.167917 10 N 9.352401 11.782904 12.260393 11.749227 12.726657 11 C 6.836855 6.576188 4.511510 4.002035 3.132336 12 C 6.901036 6.797418 3.013340 4.231654 3.727855 13 C 4.671963 6.140822 2.758308 2.414702 2.476513 14 C 3.356648 4.911288 2.959898 1.379209 1.913936 15 C 3.718789 3.692600 2.416279 2.485772 2.959130 16 C 3.616244 2.337382 3.602184 2.807889 3.191625 17 C 4.736442 1.344537 3.988220 4.126592 4.399239 18 C 5.665571 2.402249 3.558983 5.044646 5.344053 19 C 5.851953 3.582187 2.340037 4.856492 5.126544 20 C 5.129605 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873240 3.241226 2.400860 3.215015 22 C 1.743845 5.045226 4.666396 2.908898 3.875517 23 C 1.715031 6.072725 7.061665 4.514350 5.441290 24 C 2.543270 6.206746 6.654324 4.946137 5.920546 25 C 3.989323 7.224286 7.701196 6.400717 7.377529 26 C 4.705945 8.070612 9.034675 7.372546 8.335849 27 C 6.079799 9.156831 10.074787 8.703151 9.672939 28 C 6.767746 9.481681 9.963872 9.170438 10.148174 29 C 6.299427 8.779921 8.778476 8.418295 9.386520 30 C 4.984027 7.641420 7.569153 7.034645 8.002329 31 C 8.197326 10.738566 11.218646 10.596528 11.574141 32 H 7.351809 6.869599 5.485847 4.583911 3.632899 33 H 7.406737 7.254379 2.735855 4.923136 4.572846 34 H 3.017671 2.587304 4.481237 2.440352 2.839834 35 H 6.313045 2.662672 4.490376 6.026129 6.370773 36 H 3.734071 5.618586 3.033860 3.327350 4.060818 37 H 2.444776 6.687318 8.098553 5.282321 6.154103 38 H 4.431795 8.054472 9.373154 7.234163 8.165295 39 H 6.775813 9.898918 11.087523 9.497672 10.454935 40 H 7.123166 9.272951 8.919016 9.030474 9.980810 41 H 4.918316 7.249003 6.647737 6.580807 7.521118 42 H 5.268361 6.497233 2.224434 3.351889 3.512468 43 H 4.667098 6.968244 3.799080 2.601765 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630793 6.149633 0.000000 10 N 15.700084 14.237173 13.664694 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201548 14.603328 13 C 3.608974 2.433222 1.453643 4.891510 12.322249 14 C 4.483402 2.890711 2.442641 3.774996 11.368305 15 C 4.966187 3.797460 3.315753 3.605319 10.973547 16 C 5.589391 4.292451 4.233197 4.026377 11.131548 17 C 6.173276 5.240925 5.159062 4.839131 11.392892 18 C 6.439094 5.905141 5.525941 5.125031 11.274180 19 C 5.693684 5.403456 4.756962 5.071837 11.464030 20 C 4.805056 4.318276 3.555083 4.523869 11.465662 21 C 5.794075 4.354065 3.769415 2.409212 9.945399 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187363 7.247060 7.169028 2.303136 7.766413 24 C 9.310731 7.570253 7.251710 1.377638 6.860398 25 C 10.641959 8.983432 8.579004 2.458567 5.385952 26 C 11.818003 10.044657 9.751691 3.743064 4.826412 27 C 13.053037 11.344689 10.983421 4.878415 3.505829 28 C 13.233963 11.694335 11.182570 5.072164 2.591219 29 C 12.203707 10.805763 10.184392 4.219818 3.506383 30 C 10.876506 9.433836 8.845779 2.835659 4.827576 31 C 14.593094 13.098937 12.550472 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197468 33 H 2.149049 3.226986 2.129020 7.346407 14.521536 34 H 5.902274 4.281491 4.497590 4.105179 11.208123 35 H 7.472410 6.986918 6.609102 5.580795 11.050950 36 H 6.048108 4.897398 4.045267 2.565994 9.703482 37 H 10.040382 8.016918 8.055387 3.346183 7.734632 38 H 11.857686 9.960254 9.809189 4.102894 5.626935 39 H 13.960910 12.182276 11.890208 5.843237 3.488146 40 H 12.523114 11.279111 10.552418 4.848433 3.489157 41 H 10.101779 8.806668 8.111382 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953962 12.122421 43 H 4.151282 2.777998 2.083207 5.076883 12.376300 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722386 4.145094 2.695377 1.567214 0.000000 16 C 5.119108 5.058554 3.898469 2.589745 1.478807 17 C 5.840231 5.742625 4.984928 3.820047 2.449963 18 C 6.404629 5.876224 5.301486 4.368021 2.816774 19 C 5.879500 4.964884 4.502340 3.883117 2.436574 20 C 4.945183 3.923188 3.175611 2.672040 1.469111 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687448 23 C 8.502752 8.397953 6.064493 4.789600 4.902266 24 C 8.809126 8.383292 6.024070 4.833443 4.741539 25 C 10.211660 9.655733 7.300481 6.185180 5.973823 26 C 11.292598 10.882778 8.498279 7.339367 7.182942 27 C 12.585345 12.073091 9.696010 8.585194 8.356608 28 C 12.903629 12.176252 9.858048 8.844190 8.509101 29 C 11.978361 11.100991 8.854001 7.920746 7.523690 30 C 10.614372 9.797951 7.527551 6.552800 6.198335 31 C 14.300183 13.511607 11.214414 10.236629 9.864621 32 H 1.080583 3.137030 4.464561 4.892512 5.502614 33 H 3.150809 1.079886 2.880078 4.054569 4.431673 34 H 5.195883 5.483388 4.174776 2.766821 2.218763 35 H 7.461599 6.923773 6.344806 5.376467 3.812834 36 H 5.974545 4.904120 2.751063 2.175347 2.208846 37 H 9.267814 9.315381 7.002119 5.728813 5.881808 38 H 11.217759 11.003845 8.617471 7.404307 7.351754 39 H 13.433025 13.014272 10.619994 9.482267 9.289096 40 H 12.408874 11.374624 9.222722 8.393187 7.925136 41 H 9.943199 8.982203 6.796775 5.918966 5.502747 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892871 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639136 3.742177 4.081580 3.659906 2.647774 22 C 3.118971 4.178468 4.709154 4.631646 3.880467 23 C 4.785138 5.668900 6.416715 6.694771 6.158033 24 C 4.863332 5.629865 6.078398 6.235094 5.775630 25 C 6.109173 6.702023 6.964790 7.140319 6.829951 26 C 7.157718 7.722981 8.095738 8.395600 8.120358 27 C 8.362842 8.826873 9.067021 9.361606 9.176835 28 C 8.660551 9.039460 9.057608 9.245003 9.132639 29 C 7.824196 8.191478 8.068144 8.127104 8.012996 30 C 6.522432 6.990653 6.963866 6.999222 6.783732 31 C 10.020208 10.327494 10.262299 10.451582 10.408372 32 H 5.667112 6.319744 7.009582 6.635762 5.801746 33 H 5.513834 6.104634 5.988971 4.901064 3.914425 34 H 1.081342 2.107930 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478054 4.396282 4.401358 3.723677 2.718977 37 H 5.620591 6.454099 7.289128 7.668444 7.171262 38 H 7.193192 7.819321 8.373706 8.754129 8.428560 39 H 9.210398 9.666833 9.977726 10.339393 10.163867 40 H 8.327915 8.616976 8.316919 8.281137 8.233469 41 H 5.995877 6.453248 6.283482 6.169633 5.937938 42 H 4.304063 5.235826 5.257138 4.249772 2.949834 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702905 4.228453 32 H 6.332615 7.343034 9.050656 9.479272 10.912342 33 H 5.011422 6.459033 8.787386 8.609846 9.786632 34 H 2.953471 3.075187 4.323906 4.700254 6.035574 35 H 4.926036 5.369085 6.841645 6.420014 7.126928 36 H 1.084759 2.125341 4.475127 3.907335 4.938957 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148674 6.475679 6.206991 7.351031 43 H 3.057452 4.072793 6.035229 6.085975 7.359046 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452619 3.717733 32 H 11.926720 13.248400 13.644704 12.777361 11.402824 33 H 11.074523 12.194874 12.175691 11.024122 9.776399 34 H 6.941797 8.218908 8.687070 7.990342 6.669837 35 H 8.193563 9.051973 8.975112 8.017512 7.039220 36 H 6.269776 7.328694 7.303775 6.204583 4.915537 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631297 9.739446 9.746833 8.640124 7.374319 43 H 8.484740 9.690227 9.914063 8.977474 7.664005 31 32 33 34 35 31 C 0.000000 32 H 15.055511 0.000000 33 H 13.462515 4.166214 0.000000 34 H 10.077537 5.610819 6.084717 0.000000 35 H 10.094185 8.033217 6.981921 4.187721 0.000000 36 H 8.617824 6.902241 4.883702 3.962514 5.180002 37 H 6.628637 9.736496 9.759994 5.033677 7.658872 38 H 4.579181 11.773219 11.295935 6.817639 8.522603 39 H 2.673493 14.053231 13.177071 8.986861 9.937838 40 H 2.673744 13.256426 11.197335 8.613231 8.210644 41 H 4.593721 10.783832 8.886286 6.289831 6.408523 42 H 11.049268 5.198523 2.576441 4.789096 6.246653 43 H 11.269284 4.796671 3.546154 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633192 2.243273 0.000000 39 H 8.332285 4.693942 2.450941 0.000000 40 H 6.513234 6.336644 4.950816 4.297746 0.000000 41 H 4.096843 4.789742 4.289799 4.949459 2.475536 42 H 2.495794 7.477384 8.881632 10.716316 8.886672 43 H 3.193497 6.906280 8.548522 10.574658 9.391776 41 42 43 41 H 0.000000 42 H 6.535972 0.000000 43 H 7.008025 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200905 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3191508798 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000037 0.000017 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3322 3215. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1143 252. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000963 0.000000063 -0.000000498 2 9 0.000000615 0.000001928 -0.000000459 3 9 0.000001153 -0.000000182 0.000000718 4 8 -0.000000447 0.000000009 -0.000000225 5 1 -0.000000423 0.000000023 -0.000000194 6 7 0.000000849 -0.000000189 0.000000412 7 7 0.000000079 -0.000000109 0.000000078 8 7 0.000000377 -0.000000453 0.000000362 9 7 -0.000000401 -0.000000205 -0.000000162 10 7 -0.000000572 -0.000000617 -0.000000348 11 6 0.000000325 -0.000000008 0.000000181 12 6 0.000000894 -0.000000573 0.000000633 13 6 0.000000208 -0.000000712 0.000000423 14 6 -0.000000076 -0.000000346 0.000000104 15 6 0.000000666 0.000000556 0.000000065 16 6 0.000000236 0.000000940 -0.000000211 17 6 0.000000773 0.000001330 -0.000000159 18 6 0.000001434 0.000001254 0.000000075 19 6 0.000001688 0.000000612 0.000000438 20 6 0.000001091 0.000000383 0.000000264 21 6 0.000000191 -0.000000268 0.000000186 22 6 -0.000000327 -0.000000122 -0.000000017 23 6 -0.000001128 0.000000085 -0.000000573 24 6 -0.000000719 -0.000000106 -0.000000248 25 6 -0.000000712 -0.000000167 -0.000000251 26 6 -0.000001154 -0.000000077 -0.000000519 27 6 -0.000001141 -0.000000112 -0.000000448 28 6 -0.000000692 -0.000000382 -0.000000142 29 6 -0.000000213 -0.000000472 0.000000095 30 6 -0.000000230 -0.000000421 0.000000030 31 6 -0.000000672 -0.000000308 0.000000152 32 1 0.000000157 0.000000281 -0.000000043 33 1 0.000001244 -0.000000710 0.000000831 34 1 -0.000000118 0.000000903 -0.000000416 35 1 0.000001509 0.000001640 0.000000131 36 1 0.000000370 -0.000000581 0.000000395 37 1 -0.000001595 0.000000183 -0.000000789 38 1 -0.000001566 0.000000051 -0.000000733 39 1 -0.000001523 -0.000000079 -0.000000656 40 1 0.000000178 -0.000000610 0.000000314 41 1 0.000000143 -0.000000469 0.000000240 42 1 0.000000603 -0.000000896 0.000000615 43 1 -0.000000112 -0.000001068 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 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 0.000000290 RMS 0.000000048 Search for a local minimum. Step number 133 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -2.05D-11 DEPred=-3.13D-11 R= 6.54D-01 Trust test= 6.54D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.72382595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57327 0.42673 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 0.00000 -0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 -0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 0.00000 -0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 -0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 -0.00000 -0.00000 0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 -0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 -0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 -0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 0.00000 -0.00000 1.94635 A29 2.08084 -0.00000 -0.00000 0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 0.00000 -0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 0.00000 2.05395 A42 2.11432 -0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 0.00000 -0.00000 0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 -0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 -0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 0.00000 -0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00000 0.00000 1.73458 D7 2.95563 0.00000 0.00001 -0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 -0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 -0.00000 0.00000 -0.00000 -0.87137 D21 -3.02772 0.00000 -0.00000 0.00000 -0.00000 -3.02772 D22 1.18529 0.00000 -0.00000 0.00000 0.00000 1.18529 D23 2.25165 -0.00000 0.00000 -0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 -0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 -0.00000 0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 -0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 -0.00000 -0.54578 D36 -0.92430 0.00000 -0.00000 0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 -0.00000 0.00000 -0.00000 2.85794 D38 1.54945 0.00000 -0.00000 0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03862 D40 -2.56382 -0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00001 -0.00000 0.00000 2.45077 D42 -0.07443 -0.00000 0.00000 -0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 -0.00000 2.67303 D45 -2.36107 0.00000 -0.00000 0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 -0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 -0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 -0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 -0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 0.00000 -2.56588 D61 2.31372 0.00000 -0.00000 0.00000 0.00000 2.31372 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 -0.00000 0.00000 -0.24084 D75 -0.09335 0.00000 0.00003 0.00000 0.00003 -0.09333 D76 3.02131 0.00000 0.00002 0.00000 0.00002 3.02134 D77 1.24512 0.00000 0.00002 0.00000 0.00003 1.24515 D78 -1.92340 0.00000 0.00002 0.00000 0.00002 -1.92337 D79 -2.68968 0.00000 0.00002 0.00000 0.00002 -2.68965 D80 0.42499 0.00000 0.00002 0.00000 0.00002 0.42501 D81 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14028 0.00000 0.00000 -0.00000 0.00000 3.14028 D84 -0.00079 -0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13931 0.00000 -0.00000 -0.00000 -0.00000 -3.13931 D86 0.00228 0.00000 -0.00000 -0.00000 -0.00000 0.00227 D87 0.00174 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D88 -3.13986 0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D89 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 D100 -0.00040 -0.00000 0.00000 -0.00000 0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D104 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 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 0.000092 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.443852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728862 5.277925 7.316791 2 9 0 -1.125668 7.880320 3.771388 3 9 0 3.832367 9.717971 3.954475 4 8 0 3.138746 5.678176 4.877467 5 1 0 3.377164 5.429821 3.958305 6 7 0 5.322733 7.403090 0.970476 7 7 0 4.498318 5.999973 2.520851 8 7 0 4.998404 7.112427 3.111058 9 7 0 2.015991 7.547904 8.471431 10 7 0 -0.444573 9.372470 15.439492 11 6 0 4.713133 6.224590 1.238920 12 6 0 5.480124 7.934852 2.169654 13 6 0 4.933349 7.261393 4.555583 14 6 0 3.529280 6.988482 5.058571 15 6 0 2.380151 8.045000 4.919172 16 6 0 1.043549 7.521096 4.564363 17 6 0 0.089435 8.349168 4.105280 18 6 0 0.282143 9.779901 4.196195 19 6 0 1.557726 10.217353 4.183378 20 6 0 2.589043 9.396521 4.382477 21 6 0 3.037550 7.616459 6.290601 22 6 0 2.288300 6.928974 7.362207 23 6 0 1.086631 5.483344 8.893709 24 6 0 1.331613 6.744127 9.356562 25 6 0 0.942204 7.293464 10.668427 26 6 0 0.248437 6.521602 11.607190 27 6 0 -0.110372 7.050907 12.833828 28 6 0 0.222760 8.373320 13.143674 29 6 0 0.915621 9.154602 12.215035 30 6 0 1.269315 8.614590 10.990481 31 6 0 -0.146571 8.926238 14.413883 32 1 0 4.420053 5.514103 0.479335 33 1 0 5.925477 8.891632 2.398536 34 1 0 0.837037 6.467194 4.690631 35 1 0 -0.579588 10.399879 4.437308 36 1 0 3.644157 8.421696 6.691004 37 1 0 0.576003 4.668833 9.384846 38 1 0 -0.017387 5.494970 11.384260 39 1 0 -0.647609 6.444898 13.553953 40 1 0 1.173637 10.179470 12.455475 41 1 0 1.805925 9.213396 10.265682 42 1 0 5.276787 8.258764 4.810325 43 1 0 5.594749 6.525103 5.018720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243156 0.000000 3 F 5.953479 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129852 4.312245 0.981520 0.000000 6 N 7.596575 7.046612 4.060063 4.796843 4.075065 7 N 5.585005 6.060427 4.040084 2.739640 1.910061 8 N 5.634136 6.207250 2.976551 2.938639 2.485439 9 N 2.562897 5.663120 5.330226 4.203931 5.167918 10 N 9.352401 11.782829 12.260392 11.749229 12.726658 11 C 6.836853 6.576202 4.511507 4.002035 3.132335 12 C 6.901032 6.797427 3.013337 4.231653 3.727854 13 C 4.671954 6.140824 2.758308 2.414702 2.476512 14 C 3.356645 4.911289 2.959899 1.379209 1.913936 15 C 3.718798 3.692600 2.416279 2.485773 2.959133 16 C 3.616259 2.337382 3.602184 2.807889 3.191630 17 C 4.736461 1.344537 3.988220 4.126593 4.399244 18 C 5.665589 2.402249 3.558983 5.044647 5.344057 19 C 5.851967 3.582187 2.340037 4.856492 5.126546 20 C 5.129615 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873237 3.241230 2.400861 3.215016 22 C 1.743846 5.045217 4.666400 2.908898 3.875517 23 C 1.715031 6.072721 7.061669 4.514348 5.441289 24 C 2.543270 6.206717 6.654327 4.946138 5.920546 25 C 3.989323 7.224240 7.701197 6.400717 7.377530 26 C 4.705945 8.070569 9.034677 7.372546 8.335849 27 C 6.079799 9.156778 10.074787 8.703152 9.672939 28 C 6.767746 9.481617 9.963871 9.170440 10.148175 29 C 6.299427 8.779854 8.778476 8.418297 9.386521 30 C 4.984027 7.641361 7.569153 7.034646 8.002330 31 C 8.197326 10.738495 11.218646 10.596530 11.574142 32 H 7.351809 6.869616 5.485844 4.583910 3.632899 33 H 7.406733 7.254386 2.735853 4.923136 4.572845 34 H 3.017686 2.587305 4.481237 2.440353 2.839840 35 H 6.313064 2.662673 4.490376 6.026129 6.370778 36 H 3.734068 5.618584 3.033867 3.327350 4.060819 37 H 2.444776 6.687320 8.098558 5.282319 6.154101 38 H 4.431794 8.054440 9.373156 7.234162 8.165295 39 H 6.775813 9.898867 11.087524 9.497672 10.454935 40 H 7.123166 9.272878 8.919015 9.030477 9.980812 41 H 4.918316 7.248943 6.647736 6.580810 7.521120 42 H 5.268353 6.497233 2.224435 3.351889 3.512467 43 H 4.667083 6.968246 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630795 6.149636 0.000000 10 N 15.700086 14.237177 13.664702 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197962 1.339657 7.201551 14.603335 13 C 3.608974 2.433222 1.453643 4.891516 12.322263 14 C 4.483403 2.890711 2.442641 3.774997 11.368308 15 C 4.966190 3.797462 3.315753 3.605309 10.973531 16 C 5.589398 4.292457 4.233200 4.026355 11.131511 17 C 6.173286 5.240933 5.159068 4.839103 11.392835 18 C 6.439103 5.905148 5.525944 5.125005 11.274123 19 C 5.693689 5.403460 4.756964 5.071820 11.463993 20 C 4.805058 4.318278 3.555083 4.523861 11.465644 21 C 5.794076 4.354065 3.769415 2.409212 9.945400 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247057 7.169026 2.303136 7.766413 24 C 9.310731 7.570253 7.251711 1.377638 6.860398 25 C 10.641960 8.983433 8.579007 2.458567 5.385952 26 C 11.818003 10.044658 9.751693 3.743064 4.826412 27 C 13.053038 11.344690 10.983425 4.878416 3.505828 28 C 13.233965 11.694338 11.182576 5.072164 2.591219 29 C 12.203710 10.805767 10.184399 4.219818 3.506383 30 C 10.876509 9.433839 8.845785 2.835659 4.827576 31 C 14.593096 13.098940 12.550479 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197466 33 H 2.149049 3.226985 2.129020 7.346410 14.521545 34 H 5.902281 4.281498 4.497594 4.105157 11.208085 35 H 7.472420 6.986924 6.609106 5.580765 11.050876 36 H 6.048109 4.897398 4.045267 2.566000 9.703491 37 H 10.040380 8.016915 8.055383 3.346183 7.734631 38 H 11.857685 9.960253 9.809189 4.102894 5.626935 39 H 13.960911 12.182277 11.890211 5.843237 3.488145 40 H 12.523118 11.279116 10.552427 4.848434 3.489157 41 H 10.101782 8.806672 8.111389 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953968 12.122437 43 H 4.151281 2.777998 2.083207 5.076893 12.376324 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722389 4.145095 2.695377 1.567214 0.000000 16 C 5.119116 5.058559 3.898470 2.589745 1.478807 17 C 5.840242 5.742632 4.984930 3.820047 2.449963 18 C 6.404638 5.876230 5.301486 4.368021 2.816774 19 C 5.879505 4.964887 4.502340 3.883117 2.436574 20 C 4.945184 3.923188 3.175611 2.672040 1.469110 21 C 5.501305 4.801015 2.594303 1.467668 1.580075 22 C 6.623489 6.177551 3.870907 2.617309 2.687446 23 C 8.502750 8.397952 6.064490 4.789599 4.902267 24 C 8.809126 8.383294 6.024073 4.833443 4.741532 25 C 10.211660 9.655736 7.300488 6.185181 5.973812 26 C 11.292597 10.882780 8.498285 7.339367 7.182933 27 C 12.585344 12.073095 9.696018 8.585195 8.356596 28 C 12.903629 12.176257 9.858059 8.844192 8.509087 29 C 11.978362 11.100997 8.854014 7.920748 7.523674 30 C 10.614373 9.797956 7.527562 6.552803 6.198321 31 C 14.300184 13.511613 11.214427 10.236632 9.864605 32 H 1.080583 3.137030 4.464561 4.892513 5.502618 33 H 3.150809 1.079886 2.880078 4.054569 4.431673 34 H 5.195891 5.483393 4.174777 2.766820 2.218763 35 H 7.461609 6.923779 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267812 9.315379 7.002115 5.728810 5.881811 38 H 11.217758 11.003845 8.617474 7.404307 7.351748 39 H 13.433024 13.014275 10.620001 9.482268 9.289085 40 H 12.408876 11.374631 9.222737 8.393190 7.925118 41 H 9.943201 8.982209 6.796787 5.918969 5.502731 42 H 4.148554 2.668222 1.085169 2.174632 2.906551 43 H 3.892870 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639134 3.742174 4.081578 3.659906 2.647775 22 C 3.118965 4.178460 4.709148 4.631644 3.880467 23 C 4.785136 5.668898 6.416715 6.694774 6.158037 24 C 4.863315 5.629843 6.078379 6.235083 5.775625 25 C 6.109148 6.701987 6.964756 7.140298 6.829942 26 C 7.157695 7.722949 8.095708 8.395582 8.120350 27 C 8.362814 8.826832 9.066983 9.361582 9.176823 28 C 8.660517 9.039410 9.057559 9.244971 9.132624 29 C 7.824160 8.191424 8.068090 8.127069 8.012979 30 C 6.522399 6.990606 6.963819 6.999192 6.783717 31 C 10.020172 10.327440 10.262245 10.451547 10.408355 32 H 5.667121 6.319756 7.009592 6.635768 5.801748 33 H 5.513837 6.104639 5.988975 4.901066 3.914425 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478052 4.396280 4.401356 3.723677 2.718980 37 H 5.620593 6.454103 7.289134 7.668450 7.171267 38 H 7.193175 7.819298 8.373686 8.754118 8.428555 39 H 9.210372 9.666795 9.977691 10.339371 10.163856 40 H 8.327876 8.616917 8.316857 8.281095 8.233449 41 H 5.995843 6.453199 6.283431 6.169599 5.937921 42 H 4.304062 5.235826 5.257136 4.249770 2.949832 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332616 7.343035 9.050654 9.479271 10.912340 33 H 5.011422 6.459033 8.787385 8.609848 9.786637 34 H 2.953468 3.075179 4.323902 4.700235 6.035548 35 H 4.926033 5.369078 6.841646 6.419990 7.126886 36 H 1.084759 2.125342 4.475127 3.907339 4.938963 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475676 6.206995 7.351039 43 H 3.057451 4.072793 6.035224 6.085981 7.359059 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452619 3.717733 32 H 11.926718 13.248397 13.644702 12.777360 11.402823 33 H 11.074527 12.194879 12.175698 11.024130 9.776406 34 H 6.941772 8.218879 8.687036 7.990306 6.669804 35 H 8.193526 9.051924 8.975049 8.017443 7.039160 36 H 6.269781 7.328700 7.303783 6.204593 4.915545 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631304 9.739456 9.746846 8.640139 7.374332 43 H 8.484751 9.690242 9.914083 8.977496 7.664024 31 32 33 34 35 31 C 0.000000 32 H 15.055509 0.000000 33 H 13.462523 4.166214 0.000000 34 H 10.077500 5.610829 6.084720 0.000000 35 H 10.094116 8.033229 6.981924 4.187721 0.000000 36 H 8.617833 6.902242 4.883702 3.962512 5.179998 37 H 6.628637 9.736495 9.759991 5.033677 7.658878 38 H 4.579181 11.773217 11.295936 6.817619 8.522578 39 H 2.673493 14.053229 13.177075 8.986833 9.937793 40 H 2.673744 13.256425 11.197344 8.613193 8.210565 41 H 4.593721 10.783832 8.886294 6.289798 6.408459 42 H 11.049283 5.198523 2.576441 4.789095 6.246650 43 H 11.269307 4.796671 3.546154 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633195 2.243273 0.000000 39 H 8.332290 4.693942 2.450941 0.000000 40 H 6.513245 6.336644 4.950816 4.297746 0.000000 41 H 4.096853 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477380 8.881635 10.716324 8.886690 43 H 3.193494 6.906273 8.548528 10.574671 9.391802 41 42 43 41 H 0.000000 42 H 6.535986 0.000000 43 H 7.008046 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200913 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3196695414 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000017 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2753 1316. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2844 2667. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001095 0.000000160 -0.000000538 2 9 0.000000582 0.000001917 -0.000000521 3 9 0.000001434 -0.000000105 0.000000666 4 8 -0.000000460 -0.000000021 -0.000000157 5 1 -0.000000417 0.000000055 -0.000000230 6 7 0.000000877 -0.000000240 0.000000556 7 7 0.000000010 -0.000000219 0.000000067 8 7 0.000000421 -0.000000449 0.000000389 9 7 -0.000000117 -0.000000285 0.000000031 10 7 -0.000000548 -0.000000525 -0.000000092 11 6 0.000000391 0.000000037 0.000000100 12 6 0.000000860 -0.000000432 0.000000470 13 6 0.000000216 -0.000000721 0.000000395 14 6 0.000000078 -0.000000174 0.000000136 15 6 0.000000384 0.000000186 0.000000157 16 6 0.000000352 0.000000908 -0.000000172 17 6 0.000000872 0.000001378 -0.000000158 18 6 0.000001316 0.000001291 0.000000071 19 6 0.000001442 0.000000762 0.000000374 20 6 0.000001135 0.000000241 0.000000483 21 6 0.000000085 -0.000000225 0.000000084 22 6 -0.000000356 -0.000000132 -0.000000123 23 6 -0.000001247 0.000000084 -0.000000565 24 6 -0.000000739 -0.000000094 -0.000000275 25 6 -0.000000734 -0.000000197 -0.000000244 26 6 -0.000001195 -0.000000066 -0.000000543 27 6 -0.000001193 -0.000000328 -0.000000517 28 6 -0.000000603 -0.000000384 -0.000000253 29 6 -0.000000081 -0.000000406 -0.000000020 30 6 -0.000000221 -0.000000401 0.000000027 31 6 -0.000000757 -0.000000325 0.000000133 32 1 0.000000177 0.000000246 -0.000000007 33 1 0.000001247 -0.000000728 0.000000845 34 1 -0.000000103 0.000000992 -0.000000422 35 1 0.000001553 0.000001581 0.000000053 36 1 0.000000370 -0.000000575 0.000000386 37 1 -0.000001616 0.000000206 -0.000000797 38 1 -0.000001594 0.000000094 -0.000000734 39 1 -0.000001537 -0.000000068 -0.000000632 40 1 0.000000217 -0.000000606 0.000000355 41 1 0.000000133 -0.000000479 0.000000261 42 1 0.000000613 -0.000000890 0.000000614 43 1 -0.000000149 -0.000001063 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 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 0.000000292 RMS 0.000000072 Search for a local minimum. Step number 134 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -1.77D-11 DEPred=-1.44D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.33805603D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34320 0.65680 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 -0.00000 0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 0.00000 2.64298 R39 2.61408 0.00000 -0.00000 0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 -0.00000 0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 0.00000 2.17257 A40 2.13013 0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11432 A43 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 -0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 -0.00000 0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 0.00000 2.09387 A68 2.09394 0.00000 -0.00000 0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 -0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 -0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 0.00000 -0.00000 1.73458 D7 2.95564 0.00000 -0.00000 0.00000 -0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 -0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 0.00000 -0.00000 -0.00000 -3.02773 D22 1.18529 -0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 0.00000 -0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 -0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 0.00000 -0.00000 0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 -0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 0.00000 -0.92431 D37 2.85794 -0.00000 0.00000 -0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 -0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 -0.00000 0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 -0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 0.00000 2.69313 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09333 -0.00000 -0.00002 0.00000 -0.00002 -0.09334 D76 3.02134 -0.00000 -0.00002 0.00000 -0.00002 3.02132 D77 1.24515 -0.00000 -0.00002 0.00000 -0.00002 1.24513 D78 -1.92337 -0.00000 -0.00001 0.00000 -0.00001 -1.92339 D79 -2.68965 -0.00000 -0.00002 0.00000 -0.00001 -2.68967 D80 0.42501 -0.00000 -0.00001 0.00000 -0.00001 0.42500 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 0.00000 -0.00000 0.00000 0.00000 -0.00079 D85 -3.13931 0.00000 0.00000 -0.00000 0.00000 -3.13931 D86 0.00227 -0.00000 0.00000 -0.00000 0.00000 0.00227 D87 0.00173 -0.00000 0.00000 -0.00000 0.00000 0.00174 D88 -3.13986 -0.00000 0.00000 -0.00000 0.00000 -3.13986 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D93 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D104 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000072 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.274958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728835 5.277935 7.316782 2 9 0 -1.125665 7.880307 3.771353 3 9 0 3.832363 9.717974 3.954478 4 8 0 3.138745 5.678178 4.877471 5 1 0 3.377167 5.429822 3.958310 6 7 0 5.322744 7.403090 0.970486 7 7 0 4.498329 5.999972 2.520861 8 7 0 4.998408 7.112429 3.111068 9 7 0 2.015983 7.547907 8.471431 10 7 0 -0.444538 9.372459 15.439511 11 6 0 4.713148 6.224588 1.238930 12 6 0 5.480128 7.934855 2.169664 13 6 0 4.933346 7.261399 4.555592 14 6 0 3.529275 6.988486 5.058574 15 6 0 2.380144 8.045001 4.919166 16 6 0 1.043546 7.521092 4.564348 17 6 0 0.089434 8.349160 4.105254 18 6 0 0.282136 9.779893 4.196167 19 6 0 1.557718 10.217350 4.183360 20 6 0 2.589036 9.396521 4.382469 21 6 0 3.037536 7.616465 6.290599 22 6 0 2.288285 6.928980 7.362204 23 6 0 1.086609 5.483352 8.893703 24 6 0 1.331602 6.744132 9.356561 25 6 0 0.942202 7.293466 10.668430 26 6 0 0.248434 6.521604 11.607193 27 6 0 -0.110365 7.050905 12.833835 28 6 0 0.222776 8.373315 13.143685 29 6 0 0.915638 9.154597 12.215046 30 6 0 1.269322 8.614588 10.990488 31 6 0 -0.146545 8.926229 14.413899 32 1 0 4.420073 5.514098 0.479345 33 1 0 5.925477 8.891637 2.398545 34 1 0 0.837036 6.467189 4.690616 35 1 0 -0.579599 10.399869 4.437270 36 1 0 3.644139 8.421704 6.691003 37 1 0 0.575976 4.668843 9.384838 38 1 0 -0.017396 5.494974 11.384260 39 1 0 -0.647603 6.444896 13.553960 40 1 0 1.173662 10.179462 12.455489 41 1 0 1.805933 9.213394 10.265689 42 1 0 5.276781 8.258771 4.810334 43 1 0 5.594745 6.525110 5.018734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243146 0.000000 3 F 5.953475 5.290803 0.000000 4 O 2.845748 4.925248 4.201544 0.000000 5 H 3.744249 5.129848 4.312247 0.981520 0.000000 6 N 7.596574 7.046600 4.060066 4.796843 4.075064 7 N 5.585007 6.060421 4.040087 2.739641 1.910062 8 N 5.634138 6.207245 2.976553 2.938640 2.485440 9 N 2.562897 5.663142 5.330224 4.203930 5.167917 10 N 9.352401 11.782885 12.260394 11.749227 12.726657 11 C 6.836853 6.576193 4.511510 4.002035 3.132335 12 C 6.901033 6.797418 3.013338 4.231653 3.727854 13 C 4.671958 6.140822 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718793 3.692600 2.416279 2.485772 2.959132 16 C 3.616251 2.337382 3.602184 2.807889 3.191627 17 C 4.736451 1.344537 3.988221 4.126592 4.399241 18 C 5.665580 2.402249 3.558983 5.044646 5.344054 19 C 5.851960 3.582187 2.340037 4.856492 5.126545 20 C 5.129609 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873239 3.241226 2.400860 3.215016 22 C 1.743845 5.045225 4.666397 2.908897 3.875517 23 C 1.715031 6.072728 7.061666 4.514348 5.441289 24 C 2.543270 6.206739 6.654325 4.946137 5.920545 25 C 3.989323 7.224274 7.701196 6.400716 7.377529 26 C 4.705945 8.070602 9.034676 7.372545 8.335848 27 C 6.079799 9.156818 10.074787 8.703150 9.672938 28 C 6.767746 9.481665 9.963872 9.170438 10.148174 29 C 6.299427 8.779902 8.778477 8.418295 9.386520 30 C 4.984027 7.641404 7.569153 7.034645 8.002329 31 C 8.197326 10.738548 11.218647 10.596529 11.574141 32 H 7.351808 6.869605 5.485848 4.583910 3.632899 33 H 7.406734 7.254378 2.735852 4.923135 4.572845 34 H 3.017678 2.587304 4.481237 2.440353 2.839837 35 H 6.313055 2.662673 4.490376 6.026129 6.370775 36 H 3.734070 5.618586 3.033861 3.327350 4.060818 37 H 2.444776 6.687324 8.098555 5.282319 6.154101 38 H 4.431794 8.054466 9.373154 7.234162 8.165294 39 H 6.775813 9.898907 11.087524 9.497671 10.454934 40 H 7.123166 9.272931 8.919016 9.030475 9.980810 41 H 4.918316 7.248985 6.647737 6.580808 7.521118 42 H 5.268357 6.497233 2.224434 3.351889 3.512467 43 H 4.667091 6.968245 3.799080 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630794 6.149634 0.000000 10 N 15.700085 14.237175 13.664697 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201549 14.603330 13 C 3.608974 2.433222 1.453643 4.891512 12.322253 14 C 4.483402 2.890712 2.442641 3.774996 11.368306 15 C 4.966188 3.797462 3.315753 3.605316 10.973543 16 C 5.589392 4.292455 4.233198 4.026370 11.131538 17 C 6.173277 5.240929 5.159064 4.839122 11.392878 18 C 6.439095 5.905145 5.525941 5.125024 11.274167 19 C 5.693684 5.403459 4.756962 5.071833 11.464023 20 C 4.805055 4.318278 3.555083 4.523867 11.465659 21 C 5.794075 4.354066 3.769415 2.409212 9.945399 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247058 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251710 1.377638 6.860398 25 C 10.641959 8.983432 8.579004 2.458567 5.385952 26 C 11.818002 10.044657 9.751691 3.743064 4.826412 27 C 13.053036 11.344689 10.983422 4.878415 3.505829 28 C 13.233963 11.694336 11.182572 5.072164 2.591219 29 C 12.203708 10.805765 10.184394 4.219818 3.506383 30 C 10.876507 9.433837 8.845781 2.835659 4.827576 31 C 14.593095 13.098938 12.550474 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197468 33 H 2.149049 3.226985 2.129020 7.346407 14.521539 34 H 5.902276 4.281495 4.497592 4.105171 11.208112 35 H 7.472411 6.986921 6.609103 5.580787 11.050933 36 H 6.048108 4.897399 4.045267 2.565996 9.703485 37 H 10.040380 8.016916 8.055384 3.346183 7.734631 38 H 11.857685 9.960253 9.809188 4.102894 5.626935 39 H 13.960910 12.182276 11.890208 5.843237 3.488146 40 H 12.523116 11.279113 10.552421 4.848434 3.489157 41 H 10.101780 8.806670 8.111385 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953964 12.122426 43 H 4.151282 2.777997 2.083207 5.076886 12.376306 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722387 4.145093 2.695377 1.567214 0.000000 16 C 5.119111 5.058555 3.898469 2.589745 1.478807 17 C 5.840235 5.742625 4.984928 3.820047 2.449963 18 C 6.404632 5.876224 5.301486 4.368021 2.816774 19 C 5.879502 4.964882 4.502340 3.883117 2.436574 20 C 4.945184 3.923186 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870906 2.617309 2.687448 23 C 8.502750 8.397951 6.064490 4.789599 4.902267 24 C 8.809126 8.383292 6.024070 4.833442 4.741537 25 C 10.211660 9.655734 7.300483 6.185180 5.973820 26 C 11.292597 10.882778 8.498280 7.339367 7.182940 27 C 12.585344 12.073091 9.696011 8.585194 8.356605 28 C 12.903629 12.176253 9.858051 8.844190 8.509097 29 C 11.978361 11.100993 8.854005 7.920746 7.523685 30 C 10.614373 9.797952 7.527554 6.552801 6.198331 31 C 14.300184 13.511608 11.214417 10.236630 9.864617 32 H 1.080583 3.137030 4.464561 4.892512 5.502617 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195886 5.483389 4.174776 2.766820 2.218763 35 H 7.461603 6.923773 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002116 5.728811 5.881810 38 H 11.217758 11.003844 8.617471 7.404306 7.351753 39 H 13.433024 13.014272 10.619995 9.482267 9.289093 40 H 12.408875 11.374626 9.222727 8.393188 7.925131 41 H 9.943200 8.982205 6.796779 5.918967 5.502742 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639136 3.742176 4.081580 3.659907 2.647774 22 C 3.118969 4.178466 4.709154 4.631647 3.880467 23 C 4.785139 5.668903 6.416719 6.694775 6.158036 24 C 4.863327 5.629860 6.078395 6.235093 5.775629 25 C 6.109166 6.702014 6.964783 7.140315 6.829949 26 C 7.157712 7.722974 8.095732 8.395598 8.120357 27 C 8.362835 8.826863 9.067014 9.361602 9.176833 28 C 8.660541 9.039447 9.057597 9.244997 9.132636 29 C 7.824186 8.191463 8.068131 8.127096 8.012992 30 C 6.522422 6.990640 6.963855 6.999215 6.783729 31 C 10.020198 10.327480 10.262287 10.451575 10.408369 32 H 5.667116 6.319749 7.009586 6.635765 5.801748 33 H 5.513832 6.104632 5.988968 4.901061 3.914422 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088618 2.160071 3.324148 36 H 3.478053 4.396282 4.401358 3.723677 2.718978 37 H 5.620594 6.454105 7.289134 7.668450 7.171265 38 H 7.193188 7.819317 8.373704 8.754129 8.428560 39 H 9.210391 9.666824 9.977720 10.339390 10.163865 40 H 8.327904 8.616959 8.316903 8.281127 8.233464 41 H 5.995866 6.453234 6.283468 6.169625 5.937934 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702906 4.228453 32 H 6.332616 7.343034 9.050655 9.479272 10.912341 33 H 5.011421 6.459032 8.787384 8.609846 9.786633 34 H 2.953470 3.075184 4.323906 4.700248 6.035566 35 H 4.926036 5.369084 6.841650 6.420010 7.126919 36 H 1.084759 2.125342 4.475127 3.907336 4.938959 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206992 7.351033 43 H 3.057452 4.072792 6.035225 6.085976 7.359049 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248399 13.644703 12.777361 11.402824 33 H 11.074523 12.194874 12.175692 11.024124 9.776401 34 H 6.941790 8.218899 8.687059 7.990330 6.669826 35 H 8.193557 9.051963 8.975098 8.017495 7.039205 36 H 6.269778 7.328695 7.303778 6.204587 4.915540 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631298 9.739448 9.746837 8.640129 7.374323 43 H 8.484742 9.690230 9.914068 8.977480 7.664010 31 32 33 34 35 31 C 0.000000 32 H 15.055511 0.000000 33 H 13.462517 4.166214 0.000000 34 H 10.077526 5.610824 6.084716 0.000000 35 H 10.094170 8.033222 6.981918 4.187721 0.000000 36 H 8.617827 6.902242 4.883701 3.962513 5.180002 37 H 6.628637 9.736495 9.759991 5.033678 7.658880 38 H 4.579181 11.773218 11.295934 6.817633 8.522601 39 H 2.673493 14.053230 13.177071 8.986852 9.937830 40 H 2.673744 13.256426 11.197337 8.613219 8.210624 41 H 4.593721 10.783832 8.886288 6.289820 6.408506 42 H 11.049272 5.198523 2.576441 4.789095 6.246652 43 H 11.269290 4.796671 3.546155 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633193 2.243273 0.000000 39 H 8.332286 4.693942 2.450941 0.000000 40 H 6.513238 6.336644 4.950816 4.297747 0.000000 41 H 4.096847 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477381 8.881632 10.716317 8.886678 43 H 3.193496 6.906275 8.548522 10.574660 9.391783 41 42 43 41 H 0.000000 42 H 6.535977 0.000000 43 H 7.008031 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200907 0.0637570 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3192579151 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000013 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2330 1824. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3307 1211. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001016 0.000000070 -0.000000479 2 9 0.000000639 0.000001949 -0.000000447 3 9 0.000001347 -0.000000145 0.000000641 4 8 -0.000000461 -0.000000026 -0.000000215 5 1 -0.000000422 0.000000047 -0.000000198 6 7 0.000000873 -0.000000179 0.000000433 7 7 0.000000042 -0.000000127 0.000000079 8 7 0.000000397 -0.000000473 0.000000335 9 7 -0.000000273 -0.000000237 0.000000005 10 7 -0.000000613 -0.000000517 -0.000000126 11 6 0.000000306 -0.000000030 0.000000180 12 6 0.000000906 -0.000000506 0.000000640 13 6 0.000000251 -0.000000698 0.000000360 14 6 0.000000020 -0.000000248 0.000000074 15 6 0.000000551 0.000000284 0.000000125 16 6 0.000000341 0.000000880 -0.000000184 17 6 0.000000699 0.000001363 -0.000000223 18 6 0.000001335 0.000001299 0.000000129 19 6 0.000001466 0.000000777 0.000000378 20 6 0.000001192 0.000000299 0.000000412 21 6 0.000000114 -0.000000239 0.000000142 22 6 -0.000000370 -0.000000124 -0.000000101 23 6 -0.000001144 0.000000095 -0.000000554 24 6 -0.000000766 -0.000000105 -0.000000302 25 6 -0.000000707 -0.000000195 -0.000000244 26 6 -0.000001171 -0.000000070 -0.000000520 27 6 -0.000001160 -0.000000175 -0.000000459 28 6 -0.000000664 -0.000000370 -0.000000194 29 6 -0.000000190 -0.000000446 0.000000077 30 6 -0.000000224 -0.000000417 0.000000042 31 6 -0.000000651 -0.000000400 -0.000000030 32 1 0.000000159 0.000000258 -0.000000038 33 1 0.000001251 -0.000000713 0.000000834 34 1 -0.000000108 0.000000951 -0.000000416 35 1 0.000001559 0.000001585 0.000000090 36 1 0.000000395 -0.000000569 0.000000395 37 1 -0.000001596 0.000000199 -0.000000794 38 1 -0.000001570 0.000000072 -0.000000730 39 1 -0.000001523 -0.000000069 -0.000000650 40 1 0.000000183 -0.000000615 0.000000325 41 1 0.000000134 -0.000000469 0.000000242 42 1 0.000000605 -0.000000901 0.000000617 43 1 -0.000000136 -0.000001067 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001949 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 0.000000063 RMS 0.000000017 Search for a local minimum. Step number 135 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -1.36D-12 DEPred=-2.27D-11 R= 6.00D-02 Trust test= 6.00D-02 RLast= 3.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-6.56870983D-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: 0.80621 0.19379 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 -0.00000 0.00000 2.10299 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11432 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14696 -0.00000 -0.00000 0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 -0.00000 0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 -0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31373 0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 -0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 0.00000 0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09334 0.00000 0.00000 -0.00000 0.00000 -0.09334 D76 3.02132 0.00000 0.00000 -0.00000 0.00000 3.02132 D77 1.24513 0.00000 0.00000 -0.00000 0.00000 1.24513 D78 -1.92339 0.00000 0.00000 -0.00000 0.00000 -1.92339 D79 -2.68967 0.00000 0.00000 -0.00000 0.00000 -2.68967 D80 0.42500 0.00000 0.00000 -0.00000 0.00000 0.42500 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 0.00000 0.00000 -0.00079 D85 -3.13931 0.00000 -0.00000 0.00000 0.00000 -3.13931 D86 0.00227 0.00000 -0.00000 0.00000 0.00000 0.00228 D87 0.00174 0.00000 -0.00000 0.00000 0.00000 0.00174 D88 -3.13986 0.00000 -0.00000 0.00000 0.00000 -3.13986 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.387896D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728835 5.277934 7.316782 2 9 0 -1.125666 7.880308 3.771357 3 9 0 3.832363 9.717974 3.954477 4 8 0 3.138746 5.678178 4.877470 5 1 0 3.377167 5.429822 3.958310 6 7 0 5.322744 7.403090 0.970485 7 7 0 4.498328 5.999973 2.520859 8 7 0 4.998408 7.112429 3.111067 9 7 0 2.015985 7.547906 8.471431 10 7 0 -0.444541 9.372460 15.439510 11 6 0 4.713147 6.224589 1.238929 12 6 0 5.480129 7.934855 2.169663 13 6 0 4.933346 7.261398 4.555591 14 6 0 3.529275 6.988486 5.058574 15 6 0 2.380144 8.045000 4.919166 16 6 0 1.043546 7.521092 4.564349 17 6 0 0.089434 8.349160 4.105257 18 6 0 0.282136 9.779894 4.196171 19 6 0 1.557718 10.217350 4.183362 20 6 0 2.589036 9.396521 4.382470 21 6 0 3.037538 7.616464 6.290599 22 6 0 2.288286 6.928979 7.362204 23 6 0 1.086609 5.483352 8.893703 24 6 0 1.331603 6.744131 9.356561 25 6 0 0.942202 7.293466 10.668430 26 6 0 0.248435 6.521604 11.607193 27 6 0 -0.110365 7.050905 12.833835 28 6 0 0.222775 8.373315 13.143684 29 6 0 0.915636 9.154598 12.215044 30 6 0 1.269321 8.614589 10.990487 31 6 0 -0.146547 8.926230 14.413897 32 1 0 4.420071 5.514099 0.479344 33 1 0 5.925479 8.891636 2.398545 34 1 0 0.837036 6.467189 4.690617 35 1 0 -0.579598 10.399870 4.437275 36 1 0 3.644141 8.421703 6.691004 37 1 0 0.575976 4.668843 9.384838 38 1 0 -0.017394 5.494974 11.384260 39 1 0 -0.647602 6.444896 13.553960 40 1 0 1.173658 10.179464 12.455487 41 1 0 1.805931 9.213394 10.265687 42 1 0 5.276781 8.258770 4.810333 43 1 0 5.594745 6.525110 5.018732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243145 0.000000 3 F 5.953476 5.290803 0.000000 4 O 2.845749 4.925248 4.201544 0.000000 5 H 3.744250 5.129848 4.312246 0.981520 0.000000 6 N 7.596575 7.046603 4.060066 4.796843 4.075065 7 N 5.585007 6.060421 4.040086 2.739640 1.910062 8 N 5.634139 6.207246 2.976553 2.938640 2.485440 9 N 2.562897 5.663140 5.330225 4.203931 5.167917 10 N 9.352401 11.782879 12.260394 11.749227 12.726657 11 C 6.836854 6.576194 4.511509 4.002035 3.132336 12 C 6.901034 6.797420 3.013338 4.231653 3.727854 13 C 4.671959 6.140822 2.758308 2.414702 2.476512 14 C 3.356647 4.911288 2.959898 1.379209 1.913936 15 C 3.718793 3.692600 2.416279 2.485772 2.959132 16 C 3.616250 2.337382 3.602184 2.807889 3.191627 17 C 4.736451 1.344537 3.988220 4.126592 4.399241 18 C 5.665579 2.402249 3.558983 5.044647 5.344055 19 C 5.851959 3.582187 2.340037 4.856492 5.126545 20 C 5.129609 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873239 3.241227 2.400860 3.215016 22 C 1.743845 5.045224 4.666398 2.908898 3.875517 23 C 1.715031 6.072725 7.061667 4.514349 5.441289 24 C 2.543270 6.206736 6.654326 4.946137 5.920546 25 C 3.989323 7.224270 7.701197 6.400717 7.377529 26 C 4.705945 8.070599 9.034676 7.372546 8.335848 27 C 6.079799 9.156815 10.074788 8.703151 9.672939 28 C 6.767746 9.481660 9.963872 9.170438 10.148175 29 C 6.299427 8.779897 8.778477 8.418296 9.386520 30 C 4.984027 7.641399 7.569153 7.034645 8.002329 31 C 8.197326 10.738543 11.218647 10.596529 11.574141 32 H 7.351809 6.869606 5.485847 4.583910 3.632899 33 H 7.406734 7.254381 2.735853 4.923136 4.572846 34 H 3.017678 2.587304 4.481237 2.440353 2.839836 35 H 6.313054 2.662673 4.490376 6.026129 6.370775 36 H 3.734070 5.618586 3.033863 3.327350 4.060818 37 H 2.444776 6.687321 8.098555 5.282320 6.154102 38 H 4.431794 8.054464 9.373155 7.234162 8.165295 39 H 6.775813 9.898903 11.087524 9.497671 10.454934 40 H 7.123166 9.272925 8.919016 9.030475 9.980810 41 H 4.918316 7.248980 6.647737 6.580808 7.521118 42 H 5.268357 6.497233 2.224435 3.351889 3.512467 43 H 4.667091 6.968245 3.799080 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149634 0.000000 10 N 15.700085 14.237175 13.664697 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201549 14.603330 13 C 3.608974 2.433222 1.453643 4.891512 12.322253 14 C 4.483402 2.890711 2.442641 3.774996 11.368306 15 C 4.966188 3.797461 3.315753 3.605316 10.973542 16 C 5.589393 4.292455 4.233198 4.026369 11.131536 17 C 6.173279 5.240929 5.159064 4.839120 11.392873 18 C 6.439097 5.905145 5.525942 5.125022 11.274162 19 C 5.693686 5.403458 4.756963 5.071831 11.464019 20 C 4.805056 4.318278 3.555083 4.523866 11.465657 21 C 5.794075 4.354065 3.769415 2.409212 9.945399 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247058 7.169027 2.303136 7.766413 24 C 9.310731 7.570253 7.251710 1.377638 6.860399 25 C 10.641960 8.983432 8.579005 2.458567 5.385952 26 C 11.818003 10.044657 9.751691 3.743064 4.826412 27 C 13.053037 11.344689 10.983422 4.878415 3.505829 28 C 13.233964 11.694336 11.182572 5.072164 2.591219 29 C 12.203708 10.805765 10.184394 4.219818 3.506383 30 C 10.876507 9.433837 8.845781 2.835659 4.827577 31 C 14.593095 13.098938 12.550475 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197468 33 H 2.149049 3.226985 2.129020 7.346407 14.521539 34 H 5.902277 4.281494 4.497592 4.105171 11.208110 35 H 7.472414 6.986921 6.609103 5.580785 11.050926 36 H 6.048108 4.897399 4.045267 2.565996 9.703485 37 H 10.040381 8.016916 8.055385 3.346183 7.734632 38 H 11.857685 9.960253 9.809188 4.102894 5.626936 39 H 13.960910 12.182276 11.890208 5.843237 3.488146 40 H 12.523116 11.279113 10.552422 4.848434 3.489157 41 H 10.101780 8.806670 8.111385 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953964 12.122427 43 H 4.151282 2.777998 2.083207 5.076886 12.376307 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722387 4.145094 2.695377 1.567214 0.000000 16 C 5.119112 5.058556 3.898469 2.589745 1.478807 17 C 5.840236 5.742627 4.984929 3.820047 2.449963 18 C 6.404633 5.876226 5.301486 4.368021 2.816774 19 C 5.879503 4.964884 4.502340 3.883117 2.436574 20 C 4.945184 3.923188 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687447 23 C 8.502751 8.397952 6.064491 4.789600 4.902267 24 C 8.809126 8.383292 6.024071 4.833443 4.741537 25 C 10.211660 9.655734 7.300483 6.185180 5.973819 26 C 11.292598 10.882779 8.498281 7.339367 7.182940 27 C 12.585345 12.073092 9.696012 8.585195 8.356604 28 C 12.903629 12.176254 9.858051 8.844191 8.509096 29 C 11.978361 11.100993 8.854006 7.920746 7.523684 30 C 10.614373 9.797953 7.527555 6.552801 6.198330 31 C 14.300184 13.511609 11.214418 10.236630 9.864616 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054568 4.431672 34 H 5.195887 5.483390 4.174776 2.766820 2.218763 35 H 7.461604 6.923775 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267813 9.315379 7.002117 5.728811 5.881810 38 H 11.217758 11.003844 8.617471 7.404307 7.351753 39 H 13.433025 13.014272 10.619995 9.482267 9.289093 40 H 12.408875 11.374627 9.222728 8.393188 7.925129 41 H 9.943200 8.982205 6.796779 5.918967 5.502740 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639136 3.742176 4.081580 3.659907 2.647774 22 C 3.118969 4.178465 4.709152 4.631646 3.880467 23 C 4.785138 5.668901 6.416717 6.694773 6.158035 24 C 4.863326 5.629858 6.078393 6.235091 5.775629 25 C 6.109164 6.702011 6.964779 7.140312 6.829948 26 C 7.157711 7.722972 8.095729 8.395595 8.120356 27 C 8.362833 8.826860 9.067010 9.361600 9.176832 28 C 8.660539 9.039443 9.057592 9.244993 9.132634 29 C 7.824183 8.191459 8.068125 8.127092 8.012990 30 C 6.522420 6.990636 6.963850 6.999212 6.783727 31 C 10.020196 10.327476 10.262282 10.451572 10.408368 32 H 5.667117 6.319750 7.009587 6.635765 5.801748 33 H 5.513834 6.104635 5.988971 4.901063 3.914424 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396282 4.401358 3.723677 2.718978 37 H 5.620593 6.454103 7.289132 7.668448 7.171264 38 H 7.193187 7.819315 8.373702 8.754128 8.428560 39 H 9.210390 9.666822 9.977717 10.339388 10.163865 40 H 8.327900 8.616954 8.316897 8.281122 8.233462 41 H 5.995863 6.453229 6.283462 6.169620 5.937932 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343035 9.050655 9.479272 10.912342 33 H 5.011422 6.459033 8.787385 8.609847 9.786633 34 H 2.953470 3.075184 4.323905 4.700247 6.035565 35 H 4.926035 5.369083 6.841647 6.420006 7.126914 36 H 1.084759 2.125342 4.475127 3.907336 4.938959 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206992 7.351033 43 H 3.057452 4.072793 6.035226 6.085977 7.359050 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248399 13.644703 12.777361 11.402824 33 H 11.074524 12.194875 12.175693 11.024125 9.776402 34 H 6.941789 8.218898 8.687058 7.990329 6.669825 35 H 8.193552 9.051958 8.975092 8.017488 7.039198 36 H 6.269778 7.328696 7.303778 6.204587 4.915540 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631299 9.739449 9.746837 8.640130 7.374323 43 H 8.484743 9.690231 9.914069 8.977481 7.664011 31 32 33 34 35 31 C 0.000000 32 H 15.055511 0.000000 33 H 13.462518 4.166214 0.000000 34 H 10.077524 5.610824 6.084717 0.000000 35 H 10.094163 8.033223 6.981921 4.187721 0.000000 36 H 8.617827 6.902242 4.883701 3.962513 5.180001 37 H 6.628637 9.736496 9.759992 5.033678 7.658877 38 H 4.579181 11.773219 11.295935 6.817633 8.522598 39 H 2.673493 14.053231 13.177071 8.986852 9.937826 40 H 2.673744 13.256426 11.197338 8.613217 8.210615 41 H 4.593721 10.783832 8.886289 6.289818 6.408499 42 H 11.049273 5.198523 2.576441 4.789095 6.246652 43 H 11.269292 4.796671 3.546155 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633193 2.243273 0.000000 39 H 8.332286 4.693942 2.450941 0.000000 40 H 6.513239 6.336644 4.950816 4.297747 0.000000 41 H 4.096847 4.789742 4.289799 4.949459 2.475536 42 H 2.495793 7.477382 8.881632 10.716318 8.886679 43 H 3.193495 6.906276 8.548523 10.574661 9.391785 41 42 43 41 H 0.000000 42 H 6.535977 0.000000 43 H 7.008033 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200907 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3192812462 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2841 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2100. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2054 692. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 1 cycles NFock= 1 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 -0.000000980 0.000000122 -0.000000505 2 9 0.000000548 0.000001898 -0.000000532 3 9 0.000001450 -0.000000083 0.000000733 4 8 -0.000000470 -0.000000006 -0.000000176 5 1 -0.000000402 0.000000022 -0.000000222 6 7 0.000000806 -0.000000203 0.000000490 7 7 0.000000131 -0.000000258 0.000000083 8 7 0.000000397 -0.000000413 0.000000389 9 7 -0.000000347 -0.000000202 -0.000000114 10 7 -0.000000566 -0.000000532 -0.000000020 11 6 0.000000405 -0.000000010 0.000000136 12 6 0.000000821 -0.000000442 0.000000520 13 6 0.000000227 -0.000000702 0.000000414 14 6 0.000000027 -0.000000215 0.000000123 15 6 0.000000386 0.000000246 0.000000114 16 6 0.000000369 0.000000904 -0.000000115 17 6 0.000000938 0.000001384 -0.000000142 18 6 0.000001291 0.000001236 0.000000045 19 6 0.000001498 0.000000840 0.000000341 20 6 0.000001070 0.000000176 0.000000412 21 6 0.000000076 -0.000000258 0.000000146 22 6 -0.000000321 -0.000000128 -0.000000099 23 6 -0.000001178 0.000000043 -0.000000566 24 6 -0.000000703 -0.000000097 -0.000000266 25 6 -0.000000743 -0.000000180 -0.000000253 26 6 -0.000001240 -0.000000065 -0.000000500 27 6 -0.000001176 -0.000000098 -0.000000462 28 6 -0.000000663 -0.000000344 -0.000000132 29 6 -0.000000167 -0.000000518 0.000000156 30 6 -0.000000199 -0.000000369 0.000000075 31 6 -0.000000632 -0.000000456 -0.000000250 32 1 0.000000180 0.000000255 -0.000000015 33 1 0.000001219 -0.000000711 0.000000831 34 1 -0.000000108 0.000001016 -0.000000408 35 1 0.000001555 0.000001595 0.000000046 36 1 0.000000372 -0.000000562 0.000000383 37 1 -0.000001588 0.000000182 -0.000000781 38 1 -0.000001601 0.000000077 -0.000000749 39 1 -0.000001536 -0.000000066 -0.000000672 40 1 0.000000221 -0.000000637 0.000000331 41 1 0.000000159 -0.000000479 0.000000251 42 1 0.000000608 -0.000000894 0.000000611 43 1 -0.000000134 -0.000001068 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 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 0.000000355 RMS 0.000000080 Search for a local minimum. Step number 136 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 Trust test= 0.00D+00 RLast= 5.96D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.88977621D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10531 0.89469 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 -0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 -0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 0.00000 -0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 -0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 0.00000 2.12588 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 -0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 -0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 -0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 0.00000 0.00000 2.10299 A31 2.10047 0.00000 -0.00000 0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 0.00000 0.00000 -0.00799 D4 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 -0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00000 -3.02773 D22 1.18529 -0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 -0.00000 -0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 0.00000 0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 -0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 -0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 0.00000 0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09334 -0.00000 -0.00000 0.00001 0.00001 -0.09333 D76 3.02132 -0.00000 -0.00000 0.00001 0.00001 3.02133 D77 1.24513 -0.00000 -0.00000 0.00001 0.00001 1.24514 D78 -1.92339 -0.00000 -0.00000 0.00001 0.00001 -1.92338 D79 -2.68967 -0.00000 -0.00000 0.00001 0.00001 -2.68966 D80 0.42500 -0.00000 -0.00000 0.00001 0.00001 0.42501 D81 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00550 D82 -3.13557 0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 0.00000 -0.00000 0.00000 0.00000 -0.00079 D85 -3.13931 -0.00000 -0.00000 -0.00000 -0.00000 -3.13931 D86 0.00228 -0.00000 -0.00000 -0.00000 -0.00000 0.00227 D87 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00173 D88 -3.13986 -0.00000 -0.00000 -0.00000 -0.00000 -3.13987 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 -0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 0.00000 0.00000 3.14099 D100 -0.00040 -0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.982150D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728852 5.277929 7.316788 2 9 0 -1.125666 7.880314 3.771370 3 9 0 3.832366 9.717973 3.954478 4 8 0 3.138745 5.678177 4.877469 5 1 0 3.377166 5.429821 3.958308 6 7 0 5.322735 7.403090 0.970480 7 7 0 4.498324 5.999971 2.520856 8 7 0 4.998405 7.112427 3.111062 9 7 0 2.015987 7.547906 8.471431 10 7 0 -0.444557 9.372464 15.439502 11 6 0 4.713140 6.224588 1.238925 12 6 0 5.480123 7.934854 2.169658 13 6 0 4.933347 7.261396 4.555587 14 6 0 3.529277 6.988484 5.058573 15 6 0 2.380148 8.045001 4.919170 16 6 0 1.043548 7.521095 4.564357 17 6 0 0.089435 8.349165 4.105267 18 6 0 0.282140 9.779898 4.196180 19 6 0 1.557723 10.217352 4.183368 20 6 0 2.589040 9.396521 4.382474 21 6 0 3.037544 7.616462 6.290600 22 6 0 2.288293 6.928977 7.362206 23 6 0 1.086623 5.483347 8.893707 24 6 0 1.331608 6.744129 9.356562 25 6 0 0.942202 7.293465 10.668429 26 6 0 0.248434 6.521603 11.607191 27 6 0 -0.110370 7.050906 12.833831 28 6 0 0.222767 8.373317 13.143679 29 6 0 0.915629 9.154600 12.215040 30 6 0 1.269319 8.614589 10.990485 31 6 0 -0.146559 8.926233 14.413891 32 1 0 4.420063 5.514099 0.479340 33 1 0 5.925472 8.891636 2.398539 34 1 0 0.837036 6.467192 4.690625 35 1 0 -0.579593 10.399875 4.437287 36 1 0 3.644150 8.421699 6.691004 37 1 0 0.575994 4.668836 9.384844 38 1 0 -0.017393 5.494973 11.384259 39 1 0 -0.647608 6.444897 13.553956 40 1 0 1.173649 10.179466 12.455482 41 1 0 1.805929 9.213395 10.265686 42 1 0 5.276784 8.258767 4.810329 43 1 0 5.594747 6.525106 5.018726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243154 0.000000 3 F 5.953477 5.290804 0.000000 4 O 2.845747 4.925248 4.201544 0.000000 5 H 3.744249 5.129850 4.312246 0.981520 0.000000 6 N 7.596574 7.046603 4.060065 4.796842 4.075063 7 N 5.585006 6.060425 4.040088 2.739640 1.910061 8 N 5.634137 6.207247 2.976553 2.938639 2.485439 9 N 2.562897 5.663130 5.330224 4.203931 5.167918 10 N 9.352401 11.782857 12.260392 11.749228 12.726658 11 C 6.836853 6.576197 4.511511 4.002034 3.132335 12 C 6.901031 6.797419 3.013337 4.231652 3.727853 13 C 4.671955 6.140823 2.758308 2.414702 2.476512 14 C 3.356645 4.911288 2.959898 1.379209 1.913936 15 C 3.718797 3.692600 2.416279 2.485773 2.959133 16 C 3.616257 2.337382 3.602185 2.807889 3.191629 17 C 4.736459 1.344537 3.988221 4.126592 4.399243 18 C 5.665588 2.402249 3.558983 5.044646 5.344056 19 C 5.851966 3.582187 2.340037 4.856492 5.126546 20 C 5.129613 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873239 3.241227 2.400860 3.215016 22 C 1.743846 5.045222 4.666398 2.908898 3.875517 23 C 1.715031 6.072727 7.061667 4.514348 5.441289 24 C 2.543270 6.206728 6.654325 4.946137 5.920546 25 C 3.989323 7.224257 7.701196 6.400717 7.377530 26 C 4.705945 8.070584 9.034675 7.372546 8.335848 27 C 6.079799 9.156797 10.074786 8.703151 9.672939 28 C 6.767746 9.481640 9.963871 9.170439 10.148175 29 C 6.299427 8.779878 8.778475 8.418297 9.386521 30 C 4.984027 7.641382 7.569152 7.034646 8.002330 31 C 8.197326 10.738521 11.218645 10.596530 11.574142 32 H 7.351808 6.869611 5.485848 4.583910 3.632898 33 H 7.406732 7.254377 2.735850 4.923135 4.572844 34 H 3.017683 2.587304 4.481237 2.440353 2.839840 35 H 6.313064 2.662673 4.490376 6.026129 6.370777 36 H 3.734068 5.618586 3.033863 3.327350 4.060819 37 H 2.444776 6.687326 8.098556 5.282319 6.154101 38 H 4.431794 8.054452 9.373154 7.234162 8.165294 39 H 6.775813 9.898886 11.087523 9.497671 10.454934 40 H 7.123166 9.272904 8.919014 9.030476 9.980811 41 H 4.918316 7.248964 6.647735 6.580809 7.521119 42 H 5.268354 6.497233 2.224434 3.351889 3.512467 43 H 4.667085 6.968245 3.799080 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630795 6.149635 0.000000 10 N 15.700085 14.237176 13.664700 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201549 14.603332 13 C 3.608974 2.433222 1.453643 4.891514 12.322259 14 C 4.483402 2.890712 2.442641 3.774997 11.368307 15 C 4.966188 3.797464 3.315753 3.605312 10.973536 16 C 5.589394 4.292458 4.233199 4.026361 11.131523 17 C 6.173279 5.240932 5.159065 4.839112 11.392856 18 C 6.439096 5.905147 5.525942 5.125015 11.274146 19 C 5.693684 5.403460 4.756963 5.071827 11.464009 20 C 4.805055 4.318280 3.555083 4.523863 11.465651 21 C 5.794075 4.354066 3.769415 2.409212 9.945400 22 C 7.091317 5.402403 5.044857 1.299078 8.870277 23 C 9.187360 7.247058 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860398 25 C 10.641959 8.983433 8.579006 2.458567 5.385952 26 C 11.818002 10.044658 9.751692 3.743064 4.826412 27 C 13.053036 11.344690 10.983424 4.878415 3.505829 28 C 13.233964 11.694338 11.182574 5.072164 2.591219 29 C 12.203708 10.805767 10.184397 4.219818 3.506383 30 C 10.876507 9.433839 8.845783 2.835659 4.827577 31 C 14.593095 13.098940 12.550477 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197467 33 H 2.149049 3.226985 2.129020 7.346407 14.521542 34 H 5.902278 4.281498 4.497593 4.105162 11.208097 35 H 7.472412 6.986924 6.609103 5.580777 11.050907 36 H 6.048108 4.897399 4.045267 2.565999 9.703488 37 H 10.040379 8.016915 8.055383 3.346183 7.734631 38 H 11.857684 9.960253 9.809188 4.102894 5.626935 39 H 13.960909 12.182277 11.890210 5.843237 3.488146 40 H 12.523117 11.279115 10.552425 4.848434 3.489157 41 H 10.101781 8.806672 8.111387 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953967 12.122433 43 H 4.151282 2.777996 2.083207 5.076890 12.376316 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722389 4.145093 2.695377 1.567214 0.000000 16 C 5.119114 5.058555 3.898469 2.589744 1.478807 17 C 5.840238 5.742626 4.984929 3.820047 2.449963 18 C 6.404634 5.876224 5.301486 4.368021 2.816774 19 C 5.879503 4.964882 4.502340 3.883117 2.436574 20 C 4.945185 3.923186 3.175611 2.672040 1.469110 21 C 5.501304 4.801013 2.594304 1.467668 1.580075 22 C 6.623489 6.177549 3.870907 2.617309 2.687447 23 C 8.502750 8.397950 6.064489 4.789599 4.902267 24 C 8.809126 8.383292 6.024072 4.833443 4.741534 25 C 10.211660 9.655734 7.300486 6.185180 5.973815 26 C 11.292597 10.882779 8.498283 7.339367 7.182936 27 C 12.585344 12.073093 9.696015 8.585195 8.356600 28 C 12.903629 12.176255 9.858056 8.844191 8.509091 29 C 11.978362 11.100995 8.854010 7.920747 7.523679 30 C 10.614373 9.797954 7.527559 6.552802 6.198325 31 C 14.300184 13.511611 11.214423 10.236631 9.864610 32 H 1.080583 3.137030 4.464560 4.892513 5.502618 33 H 3.150809 1.079886 2.880078 4.054567 4.431670 34 H 5.195890 5.483390 4.174777 2.766820 2.218762 35 H 7.461605 6.923772 6.344805 5.376467 3.812834 36 H 5.974546 4.904119 2.751062 2.175347 2.208846 37 H 9.267811 9.315378 7.002115 5.728810 5.881811 38 H 11.217757 11.003844 8.617473 7.404307 7.351750 39 H 13.433024 13.014273 10.619998 9.482267 9.289088 40 H 12.408876 11.374629 9.222733 8.393189 7.925123 41 H 9.943201 8.982206 6.796784 5.918968 5.502736 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742176 4.081580 3.659908 2.647775 22 C 3.118967 4.178464 4.709152 4.631647 3.880468 23 C 4.785138 5.668903 6.416720 6.694776 6.158037 24 C 4.863320 5.629852 6.078389 6.235089 5.775627 25 C 6.109156 6.702000 6.964770 7.140307 6.829945 26 C 7.157702 7.722961 8.095721 8.395590 8.120353 27 C 8.362823 8.826847 9.066999 9.361593 9.176828 28 C 8.660528 9.039428 9.057579 9.244985 9.132629 29 C 7.824172 8.191444 8.068111 8.127083 8.012985 30 C 6.522410 6.990623 6.963838 6.999204 6.783723 31 C 10.020184 10.327460 10.262267 10.451562 10.408362 32 H 5.667120 6.319753 7.009589 6.635767 5.801750 33 H 5.513831 6.104631 5.988966 4.901058 3.914420 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088618 2.160071 3.324147 36 H 3.478053 4.396282 4.401358 3.723679 2.718979 37 H 5.620595 6.454107 7.289138 7.668453 7.171267 38 H 7.193180 7.819306 8.373695 8.754124 8.428557 39 H 9.210380 9.666809 9.977706 10.339381 10.163860 40 H 8.327889 8.616938 8.316881 8.281112 8.233456 41 H 5.995853 6.453217 6.283451 6.169613 5.937928 42 H 4.304062 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343035 9.050654 9.479272 10.912341 33 H 5.011420 6.459031 8.787383 8.609846 9.786634 34 H 2.953468 3.075180 4.323904 4.700240 6.035554 35 H 4.926036 5.369083 6.841652 6.420002 7.126905 36 H 1.084759 2.125342 4.475127 3.907338 4.938961 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475676 6.206994 7.351036 43 H 3.057451 4.072793 6.035224 6.085979 7.359055 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248398 13.644703 12.777361 11.402824 33 H 11.074524 12.194876 12.175695 11.024127 9.776403 34 H 6.941779 8.218887 8.687045 7.990316 6.669813 35 H 8.193543 9.051945 8.975076 8.017471 7.039185 36 H 6.269780 7.328698 7.303781 6.204590 4.915543 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631302 9.739453 9.746842 8.640135 7.374328 43 H 8.484747 9.690237 9.914077 8.977489 7.664018 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462520 4.166214 0.000000 34 H 10.077511 5.610828 6.084716 0.000000 35 H 10.094145 8.033225 6.981916 4.187721 0.000000 36 H 8.617831 6.902243 4.883700 3.962512 5.180002 37 H 6.628637 9.736495 9.759990 5.033678 7.658884 38 H 4.579181 11.773217 11.295934 6.817624 8.522591 39 H 2.673493 14.053229 13.177072 8.986840 9.937813 40 H 2.673744 13.256426 11.197340 8.613204 8.210596 41 H 4.593721 10.783833 8.886291 6.289807 6.408485 42 H 11.049279 5.198523 2.576441 4.789095 6.246651 43 H 11.269300 4.796670 3.546156 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633194 2.243272 0.000000 39 H 8.332289 4.693942 2.450941 0.000000 40 H 6.513242 6.336644 4.950816 4.297747 0.000000 41 H 4.096851 4.789742 4.289799 4.949459 2.475536 42 H 2.495793 7.477380 8.881634 10.716322 8.886685 43 H 3.193495 6.906272 8.548526 10.574667 9.391794 41 42 43 41 H 0.000000 42 H 6.535982 0.000000 43 H 7.008040 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200910 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3194362599 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000008 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1236. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2835 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1236. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1932 31. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001061 0.000000185 -0.000000534 2 9 0.000000509 0.000001902 -0.000000523 3 9 0.000001400 -0.000000112 0.000000646 4 8 -0.000000459 -0.000000038 -0.000000167 5 1 -0.000000422 0.000000046 -0.000000228 6 7 0.000000879 -0.000000277 0.000000546 7 7 -0.000000034 -0.000000209 0.000000049 8 7 0.000000412 -0.000000450 0.000000416 9 7 -0.000000132 -0.000000273 -0.000000075 10 7 -0.000000622 -0.000000445 0.000000066 11 6 0.000000388 0.000000068 0.000000090 12 6 0.000000904 -0.000000451 0.000000465 13 6 0.000000226 -0.000000718 0.000000416 14 6 0.000000049 -0.000000141 0.000000138 15 6 0.000000349 0.000000190 0.000000131 16 6 0.000000376 0.000000924 -0.000000191 17 6 0.000000978 0.000001329 -0.000000107 18 6 0.000001284 0.000001309 0.000000091 19 6 0.000001500 0.000000784 0.000000383 20 6 0.000001141 0.000000215 0.000000460 21 6 0.000000058 -0.000000248 0.000000147 22 6 -0.000000319 -0.000000109 -0.000000127 23 6 -0.000001253 0.000000039 -0.000000578 24 6 -0.000000714 -0.000000097 -0.000000268 25 6 -0.000000722 -0.000000191 -0.000000248 26 6 -0.000001220 -0.000000096 -0.000000452 27 6 -0.000001129 -0.000000058 -0.000000423 28 6 -0.000000660 -0.000000309 -0.000000092 29 6 -0.000000242 -0.000000536 0.000000182 30 6 -0.000000228 -0.000000328 0.000000077 31 6 -0.000000570 -0.000000581 -0.000000443 32 1 0.000000169 0.000000258 -0.000000001 33 1 0.000001256 -0.000000722 0.000000850 34 1 -0.000000102 0.000001016 -0.000000430 35 1 0.000001547 0.000001586 0.000000074 36 1 0.000000365 -0.000000587 0.000000376 37 1 -0.000001623 0.000000191 -0.000000785 38 1 -0.000001578 0.000000066 -0.000000744 39 1 -0.000001509 -0.000000073 -0.000000675 40 1 0.000000201 -0.000000637 0.000000308 41 1 0.000000137 -0.000000473 0.000000231 42 1 0.000000614 -0.000000885 0.000000613 43 1 -0.000000142 -0.000001065 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001902 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 0.000000204 RMS 0.000000049 Search for a local minimum. Step number 137 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -2.00D-11 DEPred=-3.98D-12 R= 5.02D+00 Trust test= 5.02D+00 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.51007155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.05353 -0.05353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 -0.00000 -0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 -0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94634 A29 2.08083 0.00000 -0.00000 0.00001 0.00001 2.08084 A30 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 -0.00000 0.00000 0.00000 2.05395 A42 2.11431 -0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 0.00000 -0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 -0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 -0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 -0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10876 A62 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00001 0.00001 3.12549 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00800 D4 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 -0.00001 -0.00001 -0.81311 D6 1.73458 0.00000 0.00000 -0.00001 -0.00001 1.73457 D7 2.95564 0.00000 0.00000 -0.00001 -0.00001 2.95563 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 -0.00000 0.00001 0.00001 -0.87136 D21 -3.02773 -0.00000 -0.00000 0.00001 0.00001 -3.02772 D22 1.18529 0.00000 -0.00000 0.00001 0.00001 1.18530 D23 2.25164 0.00000 -0.00000 0.00001 0.00001 2.25165 D24 0.09529 0.00000 -0.00000 0.00001 0.00001 0.09530 D25 -1.97488 0.00000 -0.00000 0.00001 0.00001 -1.97487 D26 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 0.00000 0.00000 -0.00001 -0.00001 -3.12562 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D30 1.14929 -0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 -0.00000 0.00000 0.00000 -0.54577 D36 -0.92431 -0.00000 -0.00000 0.00000 0.00000 -0.92430 D37 2.85795 -0.00000 -0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 -0.00001 -0.00001 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00001 -0.00001 -2.56382 D41 2.45077 0.00000 0.00000 -0.00001 -0.00001 2.45076 D42 -0.07442 0.00000 0.00000 -0.00001 -0.00001 -0.07443 D43 0.10018 -0.00000 -0.00000 0.00001 0.00001 0.10019 D44 2.67303 -0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 0.00001 0.00001 -2.36107 D46 0.21177 -0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30109 -0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 0.00000 0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 -0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 0.00000 0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31373 -0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 -0.00000 0.00000 0.00000 -2.84762 D68 0.47167 0.00000 -0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 -0.00000 0.00000 0.00000 -0.25823 D72 2.69313 0.00000 -0.00000 0.00000 0.00000 2.69314 D73 2.76420 -0.00000 0.00000 -0.00000 -0.00000 2.76419 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24085 D75 -0.09333 -0.00000 0.00000 -0.00006 -0.00006 -0.09339 D76 3.02133 -0.00000 0.00000 -0.00005 -0.00005 3.02128 D77 1.24514 -0.00000 0.00000 -0.00005 -0.00005 1.24509 D78 -1.92338 -0.00000 0.00000 -0.00005 -0.00005 -1.92343 D79 -2.68966 -0.00000 0.00000 -0.00005 -0.00005 -2.68971 D80 0.42501 -0.00000 0.00000 -0.00005 -0.00005 0.42496 D81 0.00550 0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13557 0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13931 0.00000 -0.00000 0.00001 0.00001 -3.13931 D86 0.00227 0.00000 -0.00000 0.00001 0.00001 0.00228 D87 0.00173 0.00000 -0.00000 0.00001 0.00001 0.00174 D88 -3.13987 -0.00000 -0.00000 0.00001 0.00001 -3.13986 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000193 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.345551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728764 5.277962 7.316760 2 9 0 -1.125663 7.880269 3.771278 3 9 0 3.832345 9.717979 3.954474 4 8 0 3.138747 5.678183 4.877481 5 1 0 3.377176 5.429825 3.958323 6 7 0 5.322784 7.403088 0.970511 7 7 0 4.498348 5.999979 2.520881 8 7 0 4.998420 7.112438 3.111089 9 7 0 2.015969 7.547914 8.471433 10 7 0 -0.444455 9.372434 15.439555 11 6 0 4.713184 6.224588 1.238953 12 6 0 5.480153 7.934859 2.169688 13 6 0 4.933339 7.261415 4.555613 14 6 0 3.529264 6.988496 5.058579 15 6 0 2.380125 8.044999 4.919149 16 6 0 1.043538 7.521076 4.564311 17 6 0 0.089426 8.349134 4.105198 18 6 0 0.282114 9.779870 4.196109 19 6 0 1.557692 10.217337 4.183321 20 6 0 2.589014 9.396518 4.382449 21 6 0 3.037504 7.616479 6.290593 22 6 0 2.288250 6.928994 7.362196 23 6 0 1.086551 5.483375 8.893686 24 6 0 1.331576 6.744143 9.356557 25 6 0 0.942198 7.293470 10.668437 26 6 0 0.248423 6.521611 11.607196 27 6 0 -0.110355 7.050905 12.833848 28 6 0 0.222817 8.373304 13.143711 29 6 0 0.915687 9.154583 12.215075 30 6 0 1.269349 8.614582 10.990507 31 6 0 -0.146481 8.926210 14.413934 32 1 0 4.420119 5.514094 0.479367 33 1 0 5.925500 8.891642 2.398571 34 1 0 0.837035 6.467172 4.690579 35 1 0 -0.579631 10.399838 4.437195 36 1 0 3.644095 8.421726 6.691000 37 1 0 0.575905 4.668870 9.384815 38 1 0 -0.017430 5.494989 11.384253 39 1 0 -0.647598 6.444899 13.553971 40 1 0 1.173733 10.179440 12.455528 41 1 0 1.805965 9.213385 10.265710 42 1 0 5.276765 8.258791 4.810352 43 1 0 5.594737 6.525134 5.018766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243110 0.000000 3 F 5.953467 5.290801 0.000000 4 O 2.845753 4.925248 4.201544 0.000000 5 H 3.744251 5.129837 4.312246 0.981520 0.000000 6 N 7.596579 7.046593 4.060070 4.796846 4.075069 7 N 5.585012 6.060403 4.040084 2.739641 1.910064 8 N 5.634147 6.207238 2.976554 2.938641 2.485443 9 N 2.562897 5.663194 5.330227 4.203928 5.167915 10 N 9.352401 11.783009 12.260404 11.749223 12.726654 11 C 6.836856 6.576176 4.511509 4.002037 3.132338 12 C 6.901041 6.797417 3.013345 4.231656 3.727858 13 C 4.671972 6.140820 2.758308 2.414702 2.476515 14 C 3.356651 4.911288 2.959896 1.379210 1.913936 15 C 3.718777 3.692600 2.416279 2.485771 2.959127 16 C 3.616224 2.337382 3.602184 2.807888 3.191617 17 C 4.736418 1.344537 3.988219 4.126592 4.399232 18 C 5.665548 2.402249 3.558983 5.044646 5.344048 19 C 5.851934 3.582186 2.340037 4.856492 5.126541 20 C 5.129592 4.058493 1.353651 3.791211 4.066416 21 C 2.869578 4.873243 3.241223 2.400859 3.215014 22 C 1.743845 5.045237 4.666395 2.908897 3.875515 23 C 1.715031 6.072731 7.061663 4.514351 5.441290 24 C 2.543270 6.206783 6.654326 4.946136 5.920544 25 C 3.989323 7.224347 7.701201 6.400714 7.377528 26 C 4.705945 8.070668 9.034679 7.372544 8.335848 27 C 6.079798 9.156903 10.074793 8.703149 9.672937 28 C 6.767745 9.481771 9.963881 9.170435 10.148172 29 C 6.299427 8.780017 8.778487 8.418291 9.386517 30 C 4.984026 7.641503 7.569162 7.034641 8.002327 31 C 8.197326 10.738665 11.218657 10.596525 11.574138 32 H 7.351808 6.869582 5.485845 4.583912 3.632901 33 H 7.406744 7.254384 2.735866 4.923139 4.572850 34 H 3.017653 2.587304 4.481236 2.440352 2.839825 35 H 6.313018 2.662673 4.490376 6.026128 6.370767 36 H 3.734076 5.618589 3.033857 3.327349 4.060818 37 H 2.444776 6.687318 8.098550 5.282323 6.154103 38 H 4.431795 8.054511 9.373155 7.234162 8.165295 39 H 6.775813 9.898986 11.087528 9.497670 10.454933 40 H 7.123166 9.273058 8.919029 9.030470 9.980806 41 H 4.918315 7.249089 6.647747 6.580803 7.521115 42 H 5.268370 6.497233 2.224434 3.351889 3.512469 43 H 4.667115 6.968242 3.799080 2.601764 2.691063 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198770 6.630790 6.149629 0.000000 10 N 15.700083 14.237166 13.664682 7.611655 0.000000 11 C 1.353711 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201547 14.603321 13 C 3.608974 2.433223 1.453643 4.891501 12.322227 14 C 4.483403 2.890709 2.442641 3.774994 11.368301 15 C 4.966189 3.797455 3.315753 3.605333 10.973572 16 C 5.589389 4.292442 4.233194 4.026406 11.131603 17 C 6.173273 5.240914 5.159059 4.839166 11.392973 18 C 6.439094 5.905133 5.525940 5.125063 11.274262 19 C 5.693686 5.403450 4.756962 5.071858 11.464086 20 C 4.805058 4.318272 3.555083 4.523882 11.465693 21 C 5.794076 4.354063 3.769416 2.409211 9.945397 22 C 7.091319 5.402401 5.044857 1.299079 8.870277 23 C 9.187365 7.247060 7.169030 2.303137 7.766413 24 C 9.310732 7.570251 7.251707 1.377638 6.860398 25 C 10.641960 8.983428 8.578998 2.458567 5.385951 26 C 11.818004 10.044655 9.751686 3.743064 4.826412 27 C 13.053038 11.344685 10.983415 4.878415 3.505829 28 C 13.233963 11.694330 11.182561 5.072164 2.591219 29 C 12.203707 10.805757 10.184381 4.219818 3.506383 30 C 10.876506 9.433830 8.845770 2.835659 4.827576 31 C 14.593094 13.098930 12.550461 6.472187 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197472 33 H 2.149049 3.226986 2.129020 7.346406 14.521527 34 H 5.902270 4.281480 4.497586 4.105209 11.208179 35 H 7.472411 6.986909 6.609101 5.580831 11.051052 36 H 6.048109 4.897397 4.045268 2.565986 9.703469 37 H 10.040385 8.016920 8.055390 3.346184 7.734632 38 H 11.857688 9.960253 9.809187 4.102894 5.626936 39 H 13.960912 12.182273 11.890202 5.843237 3.488146 40 H 12.523114 11.279103 10.552406 4.848433 3.489156 41 H 10.101778 8.806661 8.111372 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953952 12.122397 43 H 4.151281 2.778001 2.083207 5.076866 12.376260 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612099 1.516208 0.000000 15 C 4.722383 4.145098 2.695378 1.567214 0.000000 16 C 5.119101 5.058556 3.898468 2.589745 1.478807 17 C 5.840222 5.742626 4.984927 3.820047 2.449963 18 C 6.404622 5.876228 5.301486 4.368021 2.816774 19 C 5.879496 4.964889 4.502340 3.883116 2.436574 20 C 4.945180 3.923192 3.175612 2.672039 1.469111 21 C 5.501303 4.801016 2.594305 1.467668 1.580074 22 C 6.623489 6.177552 3.870906 2.617309 2.687450 23 C 8.502753 8.397956 6.064494 4.789602 4.902265 24 C 8.809127 8.383292 6.024064 4.833442 4.741548 25 C 10.211661 9.655731 7.300470 6.185178 5.973838 26 C 11.292599 10.882777 8.498270 7.339366 7.182955 27 C 12.585346 12.073088 9.695996 8.585192 8.356625 28 C 12.903629 12.176247 9.858029 8.844187 8.509123 29 C 11.978360 11.100985 8.853981 7.920742 7.523715 30 C 10.614372 9.797946 7.527533 6.552797 6.198358 31 C 14.300183 13.511600 11.214393 10.236626 9.864645 32 H 1.080583 3.137030 4.464561 4.892511 5.502610 33 H 3.150809 1.079886 2.880078 4.054572 4.431681 34 H 5.195874 5.483387 4.174775 2.766821 2.218763 35 H 7.461593 6.923777 6.344806 5.376467 3.812835 36 H 5.974545 4.904122 2.751064 2.175347 2.208846 37 H 9.267816 9.315385 7.002123 5.728814 5.881805 38 H 11.217761 11.003845 8.617466 7.404307 7.351762 39 H 13.433026 13.014269 10.619982 9.482265 9.289111 40 H 12.408873 11.374616 9.222699 8.393182 7.925164 41 H 9.943198 8.982197 6.796754 5.918962 5.502773 42 H 4.148554 2.668222 1.085169 2.174632 2.906555 43 H 3.892872 3.180834 1.092735 2.117184 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639138 3.742178 4.081580 3.659905 2.647772 22 C 3.118979 4.178476 4.709159 4.631648 3.880468 23 C 4.785141 5.668902 6.416714 6.694768 6.158031 24 C 4.863355 5.629894 6.078424 6.235109 5.775639 25 C 6.109208 6.702071 6.964835 7.140347 6.829968 26 C 7.157749 7.723024 8.095777 8.395624 8.120372 27 C 8.362881 8.826927 9.067073 9.361640 9.176854 28 C 8.660599 9.039529 9.057677 9.245049 9.132665 29 C 7.824249 8.191554 8.068222 8.127157 8.013026 30 C 6.522480 6.990720 6.963934 6.999268 6.783759 31 C 10.020261 10.327570 10.262377 10.451634 10.408401 32 H 5.667102 6.319731 7.009572 6.635755 5.801741 33 H 5.513840 6.104641 5.988981 4.901076 3.914436 34 H 1.081342 2.107930 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160072 3.324148 36 H 3.478056 4.396284 4.401358 3.723674 2.718975 37 H 5.620589 6.454096 7.289122 7.668437 7.171257 38 H 7.193212 7.819348 8.373730 8.754142 8.428567 39 H 9.210434 9.666883 9.977774 10.339423 10.163884 40 H 8.327974 8.617062 8.317009 8.281200 8.233504 41 H 5.995928 6.453320 6.283557 6.169686 5.937969 42 H 4.304064 5.235827 5.257139 4.249773 2.949835 43 H 4.681009 5.871119 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424739 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447179 6.306977 5.211567 4.269197 2.794733 29 C 6.478222 5.512496 4.953644 3.762221 2.420028 30 C 5.119744 4.128439 3.772868 2.484392 1.398604 31 C 8.822801 7.722940 6.621678 5.702905 4.228453 32 H 6.332613 7.343033 9.050657 9.479274 10.912344 33 H 5.011426 6.459036 8.787390 8.609847 9.786630 34 H 2.953475 3.075198 4.323914 4.700281 6.035612 35 H 4.926037 5.369090 6.841644 6.420042 7.126981 36 H 1.084759 2.125340 4.475127 3.907330 4.938949 37 H 4.931742 3.482998 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228562 6.869616 5.064588 4.650264 3.402033 40 H 6.931727 6.144069 5.894688 4.629233 3.402371 41 H 4.457393 3.725780 4.038933 2.673716 2.143445 42 H 2.760066 4.148673 6.475681 6.206984 7.351018 43 H 3.057453 4.072791 6.035231 6.085963 7.359024 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716964 2.452498 1.433720 2.452618 3.717732 32 H 11.926723 13.248403 13.644707 12.777364 11.402826 33 H 11.074522 12.194870 12.175684 11.024115 9.776394 34 H 6.941832 8.218949 8.687119 7.990394 6.669885 35 H 8.193609 9.052036 8.975198 8.017608 7.039301 36 H 6.269770 7.328685 7.303764 6.204570 4.915524 37 H 2.911850 4.247454 5.289309 5.314832 4.315988 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631286 9.739431 9.746813 8.640101 7.374299 43 H 8.484721 9.690202 9.914029 8.977437 7.663972 31 32 33 34 35 31 C 0.000000 32 H 15.055515 0.000000 33 H 13.462507 4.166214 0.000000 34 H 10.077590 5.610807 6.084721 0.000000 35 H 10.094281 8.033206 6.981932 4.187721 0.000000 36 H 8.617812 6.902240 4.883705 3.962518 5.180002 37 H 6.628636 9.736498 9.759999 5.033680 7.658864 38 H 4.579181 11.773222 11.295935 6.817663 8.522630 39 H 2.673492 14.053235 13.177067 8.986899 9.937895 40 H 2.673744 13.256429 11.197325 8.613288 8.210756 41 H 4.593721 10.783833 8.886280 6.289881 6.408613 42 H 11.049245 5.198522 2.576441 4.789096 6.246655 43 H 11.269247 4.796673 3.546151 4.769360 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545661 0.000000 38 H 6.633188 2.243273 0.000000 39 H 8.332277 4.693942 2.450941 0.000000 40 H 6.513219 6.336644 4.950816 4.297746 0.000000 41 H 4.096828 4.789742 4.289799 4.949459 2.475537 42 H 2.495795 7.477387 8.881626 10.716302 8.886645 43 H 3.193498 6.906285 8.548512 10.574635 9.391733 41 42 43 41 H 0.000000 42 H 6.535949 0.000000 43 H 7.007989 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200892 0.0637568 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3183182557 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000034 0.000013 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2019 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2611 604. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 4 cycles NFock= 4 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 -0.000000988 -0.000000064 -0.000000478 2 9 0.000000667 0.000001932 -0.000000412 3 9 0.000001177 -0.000000158 0.000000710 4 8 -0.000000453 0.000000049 -0.000000314 5 1 -0.000000391 -0.000000015 -0.000000158 6 7 0.000000877 -0.000000051 0.000000222 7 7 0.000000172 -0.000000025 0.000000100 8 7 0.000000292 -0.000000381 0.000000280 9 7 -0.000000472 -0.000000187 -0.000000049 10 7 -0.000000510 -0.000000749 -0.000000625 11 6 0.000000228 -0.000000171 0.000000341 12 6 0.000000917 -0.000000708 0.000000885 13 6 0.000000224 -0.000000699 0.000000375 14 6 -0.000000171 -0.000000507 0.000000011 15 6 0.000000824 0.000000669 0.000000016 16 6 0.000000242 0.000000902 -0.000000131 17 6 0.000000612 0.000001441 -0.000000277 18 6 0.000001396 0.000001126 0.000000116 19 6 0.000001672 0.000000751 0.000000371 20 6 0.000001078 0.000000346 0.000000281 21 6 0.000000294 -0.000000322 0.000000306 22 6 -0.000000371 -0.000000120 -0.000000021 23 6 -0.000001018 0.000000171 -0.000000600 24 6 -0.000000769 -0.000000112 -0.000000263 25 6 -0.000000702 -0.000000143 -0.000000248 26 6 -0.000001107 -0.000000053 -0.000000590 27 6 -0.000001147 -0.000000124 -0.000000452 28 6 -0.000000727 -0.000000465 -0.000000168 29 6 -0.000000186 -0.000000404 0.000000063 30 6 -0.000000237 -0.000000532 -0.000000016 31 6 -0.000000754 -0.000000098 0.000000547 32 1 0.000000164 0.000000289 -0.000000101 33 1 0.000001210 -0.000000685 0.000000808 34 1 -0.000000124 0.000000871 -0.000000418 35 1 0.000001555 0.000001658 0.000000131 36 1 0.000000389 -0.000000535 0.000000396 37 1 -0.000001582 0.000000190 -0.000000811 38 1 -0.000001572 0.000000054 -0.000000727 39 1 -0.000001530 -0.000000078 -0.000000643 40 1 0.000000173 -0.000000607 0.000000325 41 1 0.000000145 -0.000000460 0.000000238 42 1 0.000000578 -0.000000916 0.000000618 43 1 -0.000000075 -0.000001081 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 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 0.000000603 RMS 0.000000079 Search for a local minimum. Step number 138 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 5.05D-11 DEPred=-2.35D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-9.20964801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27346 0.72654 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 -0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96160 0.00000 0.00000 -0.00000 0.00000 2.96161 R22 2.77349 0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 -0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 -0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 -0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 0.00000 2.15126 A28 1.94634 -0.00000 0.00000 -0.00000 0.00000 1.94635 A29 2.08084 -0.00000 -0.00000 0.00000 -0.00000 2.08084 A30 2.10299 0.00000 0.00000 -0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11431 A43 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 0.00000 -0.00000 0.00000 -0.00000 2.14696 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10876 0.00000 0.00000 -0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09393 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 -0.00000 0.00934 D2 3.12549 -0.00000 -0.00001 0.00000 -0.00000 3.12548 D3 -0.00800 0.00000 0.00000 -0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81311 0.00000 0.00001 -0.00000 0.00001 -0.81310 D6 1.73457 -0.00000 0.00001 -0.00000 0.00001 1.73458 D7 2.95563 0.00000 0.00001 -0.00000 0.00001 2.95563 D8 -0.00823 0.00000 0.00000 -0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87136 -0.00000 -0.00001 0.00000 -0.00001 -0.87137 D21 -3.02772 0.00000 -0.00001 0.00000 -0.00001 -3.02772 D22 1.18530 -0.00000 -0.00001 0.00000 -0.00001 1.18529 D23 2.25165 -0.00000 -0.00001 0.00000 -0.00001 2.25165 D24 0.09530 0.00000 -0.00001 0.00000 -0.00001 0.09529 D25 -1.97487 -0.00000 -0.00001 0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 0.00000 -3.12562 D28 0.00156 0.00000 0.00000 -0.00000 0.00000 0.00156 D29 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54577 0.00000 -0.00000 0.00000 -0.00000 -0.54578 D36 -0.92430 0.00000 -0.00000 0.00000 -0.00000 -0.92430 D37 2.85795 -0.00000 -0.00000 0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00001 -0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45076 0.00000 0.00001 -0.00000 0.00000 2.45077 D42 -0.07443 -0.00000 0.00000 -0.00000 0.00000 -0.07443 D43 0.10019 0.00000 -0.00000 0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36107 -0.00000 -0.00001 0.00000 -0.00000 -2.36107 D46 0.21177 0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 -0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 0.00000 -0.00000 0.03502 D54 3.04466 0.00000 -0.00000 0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 0.00000 -0.00000 0.00000 -0.00000 0.49314 D57 1.19642 0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 -0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 0.00000 -2.56588 D61 2.31373 0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 -0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 -0.00000 0.00000 -0.00000 -2.84762 D68 0.47167 -0.00000 -0.00000 0.00000 -0.00000 0.47167 D69 0.48558 0.00000 -0.00000 0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25823 -0.00000 -0.00000 0.00000 -0.00000 -0.25823 D72 2.69314 -0.00000 -0.00000 0.00000 -0.00000 2.69314 D73 2.76419 0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24085 0.00000 0.00000 -0.00000 0.00000 -0.24084 D75 -0.09339 0.00000 0.00004 -0.00002 0.00002 -0.09336 D76 3.02128 0.00000 0.00004 -0.00002 0.00002 3.02130 D77 1.24509 0.00000 0.00004 -0.00002 0.00002 1.24511 D78 -1.92343 0.00000 0.00004 -0.00001 0.00002 -1.92341 D79 -2.68971 0.00000 0.00004 -0.00002 0.00002 -2.68969 D80 0.42496 0.00000 0.00003 -0.00001 0.00002 0.42498 D81 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13931 -0.00000 -0.00000 0.00002 0.00002 -3.13929 D86 0.00228 0.00000 -0.00000 0.00002 0.00002 0.00229 D87 0.00174 0.00000 -0.00000 0.00002 0.00002 0.00176 D88 -3.13986 0.00000 -0.00000 0.00002 0.00002 -3.13984 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D91 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000135 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.961468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728795 5.277948 7.316769 2 9 0 -1.125663 7.880301 3.771316 3 9 0 3.832361 9.717976 3.954480 4 8 0 3.138742 5.678180 4.877474 5 1 0 3.377168 5.429822 3.958315 6 7 0 5.322764 7.403086 0.970498 7 7 0 4.498337 5.999972 2.520870 8 7 0 4.998414 7.112430 3.111078 9 7 0 2.015975 7.547909 8.471431 10 7 0 -0.444499 9.372447 15.439532 11 6 0 4.713165 6.224586 1.238941 12 6 0 5.480141 7.934853 2.169676 13 6 0 4.933342 7.261402 4.555602 14 6 0 3.529268 6.988489 5.058576 15 6 0 2.380137 8.045001 4.919158 16 6 0 1.043542 7.521090 4.564329 17 6 0 0.089433 8.349156 4.105227 18 6 0 0.282132 9.779890 4.196141 19 6 0 1.557713 10.217348 4.183344 20 6 0 2.589031 9.396521 4.382462 21 6 0 3.037521 7.616470 6.290596 22 6 0 2.288266 6.928986 7.362199 23 6 0 1.086576 5.483363 8.893693 24 6 0 1.331588 6.744136 9.356558 25 6 0 0.942199 7.293467 10.668433 26 6 0 0.248447 6.521600 11.607203 27 6 0 -0.110342 7.050898 12.833850 28 6 0 0.222795 8.373309 13.143697 29 6 0 0.915642 9.154596 12.215051 30 6 0 1.269315 8.614591 10.990489 31 6 0 -0.146515 8.926220 14.413915 32 1 0 4.420095 5.514095 0.479355 33 1 0 5.925489 8.891635 2.398559 34 1 0 0.837033 6.467187 4.690596 35 1 0 -0.579606 10.399864 4.437237 36 1 0 3.644120 8.421711 6.691003 37 1 0 0.575934 4.668857 9.384824 38 1 0 -0.017378 5.494968 11.384273 39 1 0 -0.647567 6.444885 13.553980 40 1 0 1.173662 10.179463 12.455492 41 1 0 1.805914 9.213400 10.265684 42 1 0 5.276775 8.258774 4.810344 43 1 0 5.594739 6.525115 5.018749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243130 0.000000 3 F 5.953471 5.290803 0.000000 4 O 2.845750 4.925248 4.201545 0.000000 5 H 3.744251 5.129844 4.312248 0.981520 0.000000 6 N 7.596576 7.046596 4.060069 4.796844 4.075066 7 N 5.585009 6.060415 4.040088 2.739641 1.910063 8 N 5.634142 6.207242 2.976555 2.938640 2.485441 9 N 2.562897 5.663167 5.330225 4.203929 5.167916 10 N 9.352401 11.782943 12.260397 11.749225 12.726656 11 C 6.836855 6.576186 4.511512 4.002036 3.132337 12 C 6.901036 6.797416 3.013342 4.231654 3.727855 13 C 4.671965 6.140821 2.758308 2.414702 2.476513 14 C 3.356649 4.911288 2.959897 1.379210 1.913936 15 C 3.718786 3.692600 2.416279 2.485772 2.959130 16 C 3.616239 2.337382 3.602184 2.807888 3.191624 17 C 4.736436 1.344537 3.988220 4.126592 4.399238 18 C 5.665566 2.402249 3.558983 5.044646 5.344052 19 C 5.851948 3.582187 2.340037 4.856492 5.126545 20 C 5.129601 4.058493 1.353651 3.791211 4.066419 21 C 2.869578 4.873241 3.241224 2.400860 3.215015 22 C 1.743845 5.045231 4.666395 2.908897 3.875516 23 C 1.715031 6.072731 7.061664 4.514350 5.441290 24 C 2.543270 6.206761 6.654325 4.946137 5.920545 25 C 3.989323 7.224309 7.701197 6.400715 7.377529 26 C 4.705945 8.070648 9.034679 7.372544 8.335848 27 C 6.079799 9.156872 10.074791 8.703149 9.672938 28 C 6.767746 9.481715 9.963875 9.170437 10.148173 29 C 6.299427 8.779943 8.778478 8.418294 9.386519 30 C 4.984027 7.641436 7.569153 7.034644 8.002328 31 C 8.197326 10.738603 11.218650 10.596527 11.574140 32 H 7.351809 6.869597 5.485850 4.583911 3.632900 33 H 7.406737 7.254378 2.735857 4.923136 4.572847 34 H 3.017667 2.587304 4.481237 2.440352 2.839832 35 H 6.313038 2.662673 4.490376 6.026128 6.370773 36 H 3.734073 5.618587 3.033858 3.327350 4.060818 37 H 2.444776 6.687321 8.098552 5.282321 6.154102 38 H 4.431795 8.054515 9.373158 7.234161 8.165294 39 H 6.775813 9.898965 11.087528 9.497670 10.454934 40 H 7.123166 9.272969 8.919016 9.030473 9.980809 41 H 4.918316 7.249007 6.647734 6.580807 7.521117 42 H 5.268363 6.497232 2.224434 3.351889 3.512468 43 H 4.667102 6.968244 3.799080 2.601765 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630792 6.149631 0.000000 10 N 15.700084 14.237171 13.664690 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201547 14.603325 13 C 3.608974 2.433222 1.453643 4.891506 12.322240 14 C 4.483402 2.890711 2.442641 3.774995 11.368304 15 C 4.966188 3.797460 3.315753 3.605324 10.973557 16 C 5.589390 4.292451 4.233196 4.026387 11.131569 17 C 6.173275 5.240924 5.159061 4.839143 11.392922 18 C 6.439094 5.905141 5.525940 5.125042 11.274211 19 C 5.693685 5.403457 4.756963 5.071845 11.464052 20 C 4.805057 4.318277 3.555083 4.523874 11.465674 21 C 5.794075 4.354065 3.769415 2.409211 9.945398 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187363 7.247059 7.169028 2.303136 7.766413 24 C 9.310731 7.570252 7.251708 1.377638 6.860398 25 C 10.641959 8.983431 8.579001 2.458567 5.385952 26 C 11.818003 10.044655 9.751687 3.743064 4.826412 27 C 13.053037 11.344686 10.983417 4.878415 3.505828 28 C 13.233963 11.694334 11.182566 5.072164 2.591219 29 C 12.203707 10.805762 10.184389 4.219818 3.506383 30 C 10.876506 9.433835 8.845777 2.835659 4.827576 31 C 14.593094 13.098935 12.550468 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197470 33 H 2.149049 3.226985 2.129020 7.346405 14.521532 34 H 5.902272 4.281489 4.497588 4.105190 11.208144 35 H 7.472411 6.986918 6.609102 5.580808 11.050988 36 H 6.048108 4.897398 4.045267 2.565991 9.703477 37 H 10.040382 8.016918 8.055386 3.346183 7.734632 38 H 11.857686 9.960252 9.809184 4.102894 5.626935 39 H 13.960910 12.182274 11.890202 5.843237 3.488145 40 H 12.523114 11.279110 10.552416 4.848433 3.489157 41 H 10.101779 8.806668 8.111381 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953958 12.122412 43 H 4.151282 2.777998 2.083207 5.076876 12.376284 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722386 4.145094 2.695377 1.567214 0.000000 16 C 5.119107 5.058554 3.898468 2.589745 1.478807 17 C 5.840231 5.742624 4.984928 3.820047 2.449963 18 C 6.404629 5.876224 5.301486 4.368021 2.816774 19 C 5.879501 4.964884 4.502340 3.883117 2.436574 20 C 4.945184 3.923188 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870906 2.617309 2.687449 23 C 8.502752 8.397953 6.064492 4.789600 4.902267 24 C 8.809127 8.383291 6.024067 4.833442 4.741543 25 C 10.211661 9.655732 7.300476 6.185179 5.973829 26 C 11.292598 10.882776 8.498271 7.339366 7.182952 27 C 12.585345 12.073088 9.696001 8.585193 8.356618 28 C 12.903629 12.176250 9.858040 8.844189 8.509110 29 C 11.978361 11.100989 8.853996 7.920745 7.523696 30 C 10.614373 9.797950 7.527548 6.552800 6.198340 31 C 14.300184 13.511604 11.214406 10.236628 9.864630 32 H 1.080583 3.137030 4.464561 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054568 4.431673 34 H 5.195881 5.483387 4.174775 2.766821 2.218763 35 H 7.461600 6.923774 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751063 2.175347 2.208846 37 H 9.267814 9.315381 7.002119 5.728813 5.881808 38 H 11.217760 11.003842 8.617462 7.404306 7.351765 39 H 13.433026 13.014268 10.619984 9.482265 9.289108 40 H 12.408874 11.374622 9.222718 8.393186 7.925140 41 H 9.943199 8.982202 6.796774 5.918965 5.502747 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892870 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639137 3.742177 4.081580 3.659906 2.647773 22 C 3.118974 4.178471 4.709156 4.631648 3.880467 23 C 4.785141 5.668904 6.416717 6.694772 6.158034 24 C 4.863341 5.629877 6.078409 6.235101 5.775634 25 C 6.109187 6.702041 6.964808 7.140331 6.829958 26 C 7.157739 7.723010 8.095766 8.395619 8.120369 27 C 8.362864 8.826904 9.067052 9.361628 9.176847 28 C 8.660569 9.039486 9.057635 9.245021 9.132649 29 C 7.824208 8.191495 8.068162 8.127116 8.013002 30 C 6.522441 6.990665 6.963879 6.999230 6.783737 31 C 10.020228 10.327522 10.262329 10.451603 10.408384 32 H 5.667111 6.319743 7.009582 6.635763 5.801747 33 H 5.513833 6.104633 5.988971 4.901064 3.914426 34 H 1.081342 2.107930 3.395055 3.852324 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478054 4.396283 4.401357 3.723676 2.718976 37 H 5.620592 6.454101 7.289129 7.668444 7.171261 38 H 7.193215 7.819354 8.373738 8.754151 8.428573 39 H 9.210423 9.666869 9.977763 10.339418 10.163881 40 H 8.327924 8.616989 8.316932 8.281145 8.233473 41 H 5.995879 6.453251 6.283484 6.169633 5.937938 42 H 4.304063 5.235826 5.257138 4.249772 2.949834 43 H 4.681010 5.871119 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447179 6.306977 5.211568 4.269197 2.794733 29 C 6.478222 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822802 7.722940 6.621678 5.702905 4.228453 32 H 6.332615 7.343034 9.050656 9.479273 10.912343 33 H 5.011422 6.459033 8.787386 8.609845 9.786630 34 H 2.953472 3.075191 4.323911 4.700265 6.035589 35 H 4.926036 5.369087 6.841648 6.420026 7.126949 36 H 1.084759 2.125341 4.475127 3.907333 4.938954 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228562 6.869616 5.064588 4.650264 3.402033 40 H 6.931727 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148673 6.475678 6.206987 7.351025 43 H 3.057452 4.072792 6.035227 6.085969 7.359037 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452618 3.717733 32 H 11.926723 13.248402 13.644706 12.777363 11.402825 33 H 11.074520 12.194870 12.175687 11.024120 9.776398 34 H 6.941819 8.218930 8.687089 7.990355 6.669847 35 H 8.193596 9.052010 8.975145 8.017534 7.039235 36 H 6.269772 7.328689 7.303771 6.204580 4.915534 37 H 2.911850 4.247454 5.289310 5.314832 4.315988 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082522 42 H 8.631288 9.739437 9.746825 8.640119 7.374315 43 H 8.484726 9.690211 9.914050 8.977465 7.663998 31 32 33 34 35 31 C 0.000000 32 H 15.055513 0.000000 33 H 13.462511 4.166214 0.000000 34 H 10.077556 5.610817 6.084715 0.000000 35 H 10.094221 8.033217 6.981921 4.187721 0.000000 36 H 8.617820 6.902242 4.883702 3.962516 5.180001 37 H 6.628637 9.736497 9.759994 5.033680 7.658873 38 H 4.579181 11.773222 11.295931 6.817664 8.522641 39 H 2.673493 14.053234 13.177066 8.986886 9.937882 40 H 2.673744 13.256427 11.197332 8.613241 8.210660 41 H 4.593721 10.783832 8.886286 6.289835 6.408525 42 H 11.049259 5.198523 2.576441 4.789095 6.246653 43 H 11.269270 4.796671 3.546154 4.769361 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633187 2.243273 0.000000 39 H 8.332279 4.693943 2.450941 0.000000 40 H 6.513232 6.336644 4.950816 4.297746 0.000000 41 H 4.096842 4.789743 4.289799 4.949459 2.475536 42 H 2.495794 7.477384 8.881622 10.716305 8.886668 43 H 3.193497 6.906280 8.548505 10.574639 9.391769 41 42 43 41 H 0.000000 42 H 6.535971 0.000000 43 H 7.008024 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200899 0.0637569 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3187941398 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1256. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2229 184. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1256. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2870 894. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001016 0.000000116 -0.000000531 2 9 0.000000544 0.000001918 -0.000000500 3 9 0.000001452 -0.000000093 0.000000619 4 8 -0.000000465 0.000000056 -0.000000153 5 1 -0.000000386 0.000000027 -0.000000250 6 7 0.000000881 -0.000000232 0.000000558 7 7 -0.000000028 -0.000000238 0.000000049 8 7 0.000000363 -0.000000387 0.000000379 9 7 -0.000000228 -0.000000271 -0.000000038 10 7 -0.000000534 -0.000000578 -0.000000229 11 6 0.000000379 0.000000046 0.000000116 12 6 0.000000933 -0.000000485 0.000000483 13 6 0.000000245 -0.000000720 0.000000466 14 6 -0.000000042 -0.000000355 0.000000062 15 6 0.000000474 0.000000301 0.000000230 16 6 0.000000336 0.000000870 -0.000000162 17 6 0.000000938 0.000001417 -0.000000175 18 6 0.000001298 0.000001291 0.000000095 19 6 0.000001391 0.000000730 0.000000353 20 6 0.000001115 0.000000246 0.000000454 21 6 0.000000125 -0.000000247 0.000000104 22 6 -0.000000370 -0.000000090 -0.000000094 23 6 -0.000001199 0.000000076 -0.000000534 24 6 -0.000000753 -0.000000082 -0.000000268 25 6 -0.000000734 -0.000000200 -0.000000240 26 6 -0.000001213 -0.000000052 -0.000000558 27 6 -0.000001240 -0.000000374 -0.000000582 28 6 -0.000000607 -0.000000412 -0.000000298 29 6 -0.000000013 -0.000000401 -0.000000067 30 6 -0.000000176 -0.000000415 0.000000038 31 6 -0.000000802 -0.000000216 0.000000380 32 1 0.000000172 0.000000260 -0.000000016 33 1 0.000001237 -0.000000726 0.000000831 34 1 -0.000000104 0.000001009 -0.000000417 35 1 0.000001581 0.000001592 0.000000074 36 1 0.000000390 -0.000000582 0.000000383 37 1 -0.000001610 0.000000200 -0.000000795 38 1 -0.000001642 0.000000113 -0.000000751 39 1 -0.000001594 -0.000000056 -0.000000641 40 1 0.000000256 -0.000000605 0.000000381 41 1 0.000000174 -0.000000495 0.000000291 42 1 0.000000602 -0.000000897 0.000000604 43 1 -0.000000127 -0.000001058 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 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 0.000000391 RMS 0.000000088 Search for a local minimum. Step number 139 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -2.27D-11 DEPred=-2.96D-11 R= 7.68D-01 Trust test= 7.68D-01 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.12542270D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19137 0.80863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 0.00000 0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 -0.00000 2.18736 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 2.86522 0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 -0.00000 0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 -0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 -0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 -0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08084 0.00000 0.00000 -0.00001 -0.00000 2.08083 A30 2.10299 0.00000 -0.00000 0.00000 0.00000 2.10300 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 0.00000 2.10770 A35 2.07249 0.00000 -0.00000 0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 0.00000 -0.00000 2.03338 A38 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 -0.00000 -0.00000 0.00000 -0.00000 2.10718 A44 2.18920 0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 0.00000 2.02652 A46 2.14696 -0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 0.00000 2.07429 A61 2.10877 0.00000 -0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 -0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 0.00000 -0.00001 -0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00001 0.00001 0.00001 -0.81310 D6 1.73458 0.00000 -0.00000 0.00001 0.00001 1.73458 D7 2.95563 0.00000 -0.00001 0.00001 0.00001 2.95564 D8 -0.00823 0.00000 -0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00001 -0.00000 -0.87137 D21 -3.02772 -0.00000 0.00000 -0.00001 -0.00000 -3.02773 D22 1.18529 0.00000 0.00000 -0.00001 -0.00000 1.18529 D23 2.25165 -0.00000 0.00000 -0.00001 -0.00000 2.25164 D24 0.09529 0.00000 0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 0.00000 0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 -0.00000 -0.00000 0.00001 0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 0.00000 0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14929 0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00000 -0.00000 -1.35165 D32 -2.66014 -0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 0.00000 -0.00001 -0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92430 -0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00001 -0.00000 2.85794 D38 1.54945 -0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 -0.00000 0.00001 0.00001 -0.03862 D40 -2.56382 0.00000 -0.00000 0.00001 0.00001 -2.56382 D41 2.45077 0.00000 -0.00000 0.00001 0.00001 2.45077 D42 -0.07443 0.00000 -0.00000 0.00001 0.00001 -0.07442 D43 0.10018 -0.00000 0.00000 -0.00001 -0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36107 -0.00000 0.00000 -0.00001 -0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 -0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 -0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 0.00000 -0.00000 0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 0.00000 0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 0.00000 0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25823 0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09336 -0.00000 -0.00002 0.00005 0.00003 -0.09333 D76 3.02130 -0.00000 -0.00002 0.00005 0.00003 3.02134 D77 1.24511 -0.00000 -0.00002 0.00005 0.00003 1.24514 D78 -1.92341 -0.00000 -0.00002 0.00005 0.00003 -1.92338 D79 -2.68969 -0.00000 -0.00002 0.00005 0.00003 -2.68965 D80 0.42498 -0.00000 -0.00002 0.00004 0.00003 0.42501 D81 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00550 D82 -3.13557 0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D85 -3.13929 -0.00000 -0.00001 -0.00002 -0.00003 -3.13932 D86 0.00229 -0.00000 -0.00001 -0.00002 -0.00003 0.00226 D87 0.00176 -0.00000 -0.00002 -0.00002 -0.00004 0.00172 D88 -3.13984 -0.00000 -0.00002 -0.00002 -0.00004 -3.13988 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000028 0.000004 NO Predicted change in Energy=-1.876571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728856 5.277928 7.316789 2 9 0 -1.125669 7.880310 3.771373 3 9 0 3.832362 9.717973 3.954474 4 8 0 3.138746 5.678178 4.877468 5 1 0 3.377168 5.429821 3.958307 6 7 0 5.322739 7.403090 0.970480 7 7 0 4.498326 5.999972 2.520856 8 7 0 4.998405 7.112429 3.111062 9 7 0 2.015985 7.547907 8.471430 10 7 0 -0.444554 9.372463 15.439503 11 6 0 4.713143 6.224588 1.238926 12 6 0 5.480124 7.934855 2.169658 13 6 0 4.933346 7.261398 4.555587 14 6 0 3.529276 6.988485 5.058572 15 6 0 2.380146 8.045001 4.919170 16 6 0 1.043546 7.521094 4.564358 17 6 0 0.089433 8.349162 4.105268 18 6 0 0.282137 9.779895 4.196179 19 6 0 1.557719 10.217350 4.183366 20 6 0 2.589037 9.396521 4.382471 21 6 0 3.037543 7.616463 6.290599 22 6 0 2.288294 6.928977 7.362205 23 6 0 1.086626 5.483346 8.893708 24 6 0 1.331608 6.744130 9.356561 25 6 0 0.942202 7.293466 10.668428 26 6 0 0.248425 6.521607 11.607186 27 6 0 -0.110379 7.050909 12.833827 28 6 0 0.222768 8.373317 13.143680 29 6 0 0.915639 9.154597 12.215044 30 6 0 1.269327 8.614587 10.990488 31 6 0 -0.146557 8.926233 14.413891 32 1 0 4.420068 5.514098 0.479340 33 1 0 5.925473 8.891637 2.398539 34 1 0 0.837036 6.467191 4.690629 35 1 0 -0.579597 10.399872 4.437286 36 1 0 3.644149 8.421701 6.691003 37 1 0 0.576001 4.668834 9.384846 38 1 0 -0.017411 5.494979 11.384251 39 1 0 -0.647623 6.444903 13.553949 40 1 0 1.173666 10.179461 12.455489 41 1 0 1.805944 9.213390 10.265692 42 1 0 5.276781 8.258770 4.810329 43 1 0 5.594747 6.525110 5.018727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243156 0.000000 3 F 5.953478 5.290804 0.000000 4 O 2.845747 4.925248 4.201544 0.000000 5 H 3.744249 5.129852 4.312246 0.981520 0.000000 6 N 7.596574 7.046609 4.060065 4.796843 4.075064 7 N 5.585005 6.060428 4.040087 2.739640 1.910061 8 N 5.634136 6.207249 2.976552 2.938639 2.485439 9 N 2.562897 5.663127 5.330225 4.203931 5.167918 10 N 9.352401 11.782855 12.260394 11.749228 12.726658 11 C 6.836853 6.576202 4.511510 4.002035 3.132335 12 C 6.901031 6.797424 3.013337 4.231652 3.727853 13 C 4.671953 6.140823 2.758308 2.414702 2.476511 14 C 3.356645 4.911288 2.959898 1.379209 1.913936 15 C 3.718798 3.692600 2.416279 2.485773 2.959134 16 C 3.616258 2.337382 3.602185 2.807889 3.191631 17 C 4.736460 1.344537 3.988221 4.126592 4.399244 18 C 5.665590 2.402249 3.558983 5.044646 5.344057 19 C 5.851968 3.582187 2.340036 4.856492 5.126546 20 C 5.129614 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873238 3.241228 2.400861 3.215017 22 C 1.743846 5.045220 4.666399 2.908898 3.875518 23 C 1.715031 6.072726 7.061668 4.514348 5.441289 24 C 2.543270 6.206726 6.654326 4.946138 5.920546 25 C 3.989323 7.224254 7.701197 6.400717 7.377530 26 C 4.705945 8.070574 9.034676 7.372546 8.335849 27 C 6.079799 9.156789 10.074787 8.703152 9.672939 28 C 6.767746 9.481638 9.963873 9.170439 10.148175 29 C 6.299427 8.779881 8.778478 8.418297 9.386521 30 C 4.984027 7.641386 7.569155 7.034646 8.002330 31 C 8.197326 10.738519 11.218648 10.596530 11.574142 32 H 7.351809 6.869617 5.485847 4.583910 3.632899 33 H 7.406731 7.254382 2.735850 4.923135 4.572844 34 H 3.017683 2.587304 4.481237 2.440353 2.839842 35 H 6.313066 2.662673 4.490376 6.026129 6.370778 36 H 3.734068 5.618586 3.033865 3.327350 4.060819 37 H 2.444776 6.687326 8.098557 5.282319 6.154101 38 H 4.431795 8.054436 9.373153 7.234162 8.165295 39 H 6.775813 9.898873 11.087523 9.497672 10.454935 40 H 7.123166 9.272912 8.919019 9.030476 9.980811 41 H 4.918316 7.248975 6.647740 6.580809 7.521119 42 H 5.268352 6.497232 2.224434 3.351889 3.512467 43 H 4.667083 6.968245 3.799080 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630795 6.149635 0.000000 10 N 15.700086 14.237176 13.664699 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197962 1.339657 7.201550 14.603332 13 C 3.608974 2.433222 1.453643 4.891514 12.322257 14 C 4.483402 2.890712 2.442641 3.774997 11.368307 15 C 4.966191 3.797465 3.315754 3.605311 10.973536 16 C 5.589398 4.292460 4.233201 4.026359 11.131522 17 C 6.173284 5.240934 5.159066 4.839110 11.392856 18 C 6.439100 5.905148 5.525943 5.125014 11.274147 19 C 5.693687 5.403460 4.756963 5.071827 11.464011 20 C 4.805057 4.318280 3.555083 4.523864 11.465653 21 C 5.794076 4.354066 3.769415 2.409212 9.945400 22 C 7.091318 5.402403 5.044857 1.299078 8.870277 23 C 9.187361 7.247057 7.169025 2.303136 7.766413 24 C 9.310731 7.570253 7.251710 1.377638 6.860398 25 C 10.641960 8.983433 8.579006 2.458567 5.385952 26 C 11.818003 10.044658 9.751693 3.743064 4.826412 27 C 13.053037 11.344690 10.983424 4.878415 3.505828 28 C 13.233965 11.694338 11.182574 5.072164 2.591219 29 C 12.203709 10.805766 10.184396 4.219818 3.506383 30 C 10.876508 9.433839 8.845782 2.835659 4.827576 31 C 14.593096 13.098940 12.550477 6.472188 1.157498 32 H 2.150424 2.099996 3.132905 8.590080 16.197468 33 H 2.149049 3.226985 2.129020 7.346408 14.521542 34 H 5.902283 4.281501 4.497595 4.105158 11.208094 35 H 7.472417 6.986925 6.609104 5.580776 11.050908 36 H 6.048108 4.897399 4.045266 2.565999 9.703489 37 H 10.040380 8.016915 8.055382 3.346183 7.734631 38 H 11.857685 9.960254 9.809190 4.102894 5.626935 39 H 13.960910 12.182277 11.890210 5.843237 3.488146 40 H 12.523118 11.279115 10.552423 4.848434 3.489157 41 H 10.101782 8.806671 8.111385 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953966 12.122431 43 H 4.151281 2.777997 2.083207 5.076890 12.376314 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722391 4.145095 2.695377 1.567214 0.000000 16 C 5.119118 5.058559 3.898470 2.589744 1.478807 17 C 5.840242 5.742629 4.984929 3.820047 2.449963 18 C 6.404637 5.876227 5.301486 4.368021 2.816774 19 C 5.879505 4.964883 4.502340 3.883117 2.436574 20 C 4.945186 3.923187 3.175611 2.672040 1.469110 21 C 5.501305 4.801014 2.594303 1.467668 1.580075 22 C 6.623490 6.177550 3.870906 2.617309 2.687447 23 C 8.502750 8.397950 6.064488 4.789598 4.902268 24 C 8.809127 8.383292 6.024071 4.833443 4.741534 25 C 10.211661 9.655735 7.300485 6.185180 5.973815 26 C 11.292598 10.882779 8.498284 7.339367 7.182933 27 C 12.585345 12.073093 9.696016 8.585195 8.356598 28 C 12.903630 12.176255 9.858055 8.844191 8.509091 29 C 11.978363 11.100995 8.854008 7.920747 7.523681 30 C 10.614374 9.797954 7.527557 6.552802 6.198327 31 C 14.300185 13.511611 11.214422 10.236631 9.864610 32 H 1.080583 3.137030 4.464561 4.892513 5.502621 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195895 5.483393 4.174777 2.766820 2.218762 35 H 7.461608 6.923775 6.344805 5.376467 3.812834 36 H 5.974546 4.904119 2.751060 2.175347 2.208846 37 H 9.267812 9.315377 7.002113 5.728810 5.881812 38 H 11.217758 11.003845 8.617475 7.404307 7.351746 39 H 13.433024 13.014274 10.620000 9.482267 9.289085 40 H 12.408877 11.374628 9.222730 8.393189 7.925126 41 H 9.943202 8.982206 6.796780 5.918968 5.502740 42 H 4.148554 2.668222 1.085169 2.174631 2.906551 43 H 3.892870 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639134 3.742176 4.081581 3.659908 2.647776 22 C 3.118966 4.178463 4.709153 4.631647 3.880468 23 C 4.785138 5.668902 6.416721 6.694778 6.158038 24 C 4.863318 5.629850 6.078388 6.235090 5.775628 25 C 6.109153 6.701998 6.964770 7.140308 6.829946 26 C 7.157697 7.722954 8.095715 8.395587 8.120351 27 C 8.362818 8.826841 9.066994 9.361591 9.176827 28 C 8.660526 9.039427 9.057579 9.244987 9.132631 29 C 7.824173 8.191448 8.068117 8.127089 8.012989 30 C 6.522412 6.990627 6.963844 6.999210 6.783727 31 C 10.020183 10.327459 10.262268 10.451564 10.408364 32 H 5.667124 6.319758 7.009593 6.635768 5.801751 33 H 5.513834 6.104635 5.988969 4.901060 3.914422 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088618 2.160071 3.324147 36 H 3.478052 4.396282 4.401360 3.723680 2.718981 37 H 5.620595 6.454107 7.289140 7.668455 7.171268 38 H 7.193171 7.819294 8.373685 8.754117 8.428553 39 H 9.210373 9.666800 9.977698 10.339377 10.163858 40 H 8.327893 8.616946 8.316891 8.281121 8.233462 41 H 5.995859 6.453226 6.283463 6.169623 5.937934 42 H 4.304062 5.235825 5.257136 4.249770 2.949832 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332617 7.343036 9.050655 9.479273 10.912342 33 H 5.011421 6.459032 8.787383 8.609846 9.786634 34 H 2.953467 3.075178 4.323902 4.700237 6.035551 35 H 4.926037 5.369083 6.841653 6.420002 7.126904 36 H 1.084759 2.125342 4.475127 3.907338 4.938962 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760063 4.148672 6.475675 6.206993 7.351035 43 H 3.057450 4.072792 6.035222 6.085978 7.359054 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248399 13.644704 12.777363 11.402825 33 H 11.074525 12.194876 12.175695 11.024126 9.776402 34 H 6.941772 8.218881 8.687043 7.990316 6.669814 35 H 8.193536 9.051940 8.975076 8.017478 7.039192 36 H 6.269781 7.328699 7.303781 6.204590 4.915543 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631302 9.739453 9.746841 8.640132 7.374325 43 H 8.484749 9.690238 9.914075 8.977485 7.664014 31 32 33 34 35 31 C 0.000000 32 H 15.055512 0.000000 33 H 13.462520 4.166214 0.000000 34 H 10.077508 5.610834 6.084719 0.000000 35 H 10.094146 8.033229 6.981919 4.187721 0.000000 36 H 8.617831 6.902243 4.883700 3.962511 5.180003 37 H 6.628637 9.736496 9.759990 5.033677 7.658887 38 H 4.579181 11.773217 11.295936 6.817613 8.522578 39 H 2.673493 14.053230 13.177073 8.986832 9.937803 40 H 2.673744 13.256428 11.197339 8.613207 8.210608 41 H 4.593721 10.783834 8.886289 6.289811 6.408499 42 H 11.049277 5.198523 2.576441 4.789094 6.246650 43 H 11.269298 4.796670 3.546155 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633196 2.243273 0.000000 39 H 8.332290 4.693942 2.450941 0.000000 40 H 6.513241 6.336644 4.950816 4.297747 0.000000 41 H 4.096849 4.789743 4.289799 4.949459 2.475536 42 H 2.495791 7.477378 8.881636 10.716323 8.886681 43 H 3.193493 6.906270 8.548530 10.574669 9.391788 41 42 43 41 H 0.000000 42 H 6.535978 0.000000 43 H 7.008033 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200909 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3193760554 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000044 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 2222 2136. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2004 760. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001050 0.000000138 -0.000000475 2 9 0.000000656 0.000001961 -0.000000454 3 9 0.000001465 -0.000000141 0.000000618 4 8 -0.000000480 -0.000000080 -0.000000186 5 1 -0.000000449 0.000000071 -0.000000204 6 7 0.000000870 -0.000000228 0.000000508 7 7 0.000000004 -0.000000163 0.000000072 8 7 0.000000461 -0.000000518 0.000000338 9 7 -0.000000176 -0.000000232 0.000000090 10 7 -0.000000670 -0.000000394 0.000000153 11 6 0.000000328 -0.000000012 0.000000113 12 6 0.000000887 -0.000000391 0.000000582 13 6 0.000000247 -0.000000688 0.000000324 14 6 0.000000173 -0.000000058 0.000000113 15 6 0.000000387 0.000000021 0.000000165 16 6 0.000000426 0.000000864 -0.000000213 17 6 0.000000685 0.000001387 -0.000000211 18 6 0.000001290 0.000001350 0.000000145 19 6 0.000001377 0.000000807 0.000000384 20 6 0.000001224 0.000000298 0.000000473 21 6 0.000000016 -0.000000223 0.000000089 22 6 -0.000000351 -0.000000159 -0.000000178 23 6 -0.000001232 0.000000078 -0.000000537 24 6 -0.000000749 -0.000000123 -0.000000327 25 6 -0.000000709 -0.000000216 -0.000000247 26 6 -0.000001192 -0.000000078 -0.000000508 27 6 -0.000001181 -0.000000223 -0.000000457 28 6 -0.000000635 -0.000000329 -0.000000196 29 6 -0.000000182 -0.000000441 0.000000073 30 6 -0.000000221 -0.000000383 0.000000047 31 6 -0.000000602 -0.000000542 -0.000000321 32 1 0.000000153 0.000000240 -0.000000011 33 1 0.000001268 -0.000000727 0.000000843 34 1 -0.000000110 0.000000983 -0.000000417 35 1 0.000001579 0.000001539 0.000000060 36 1 0.000000391 -0.000000566 0.000000388 37 1 -0.000001593 0.000000207 -0.000000790 38 1 -0.000001552 0.000000079 -0.000000724 39 1 -0.000001509 -0.000000066 -0.000000646 40 1 0.000000180 -0.000000615 0.000000325 41 1 0.000000122 -0.000000472 0.000000241 42 1 0.000000623 -0.000000888 0.000000622 43 1 -0.000000171 -0.000001066 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 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 0.000000265 RMS 0.000000032 Search for a local minimum. Step number 140 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -1.50D-11 DEPred=-1.88D-12 R= 8.00D+00 Trust test= 8.00D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-9.71229433D-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: 0.87267 0.12733 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 -0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08084 A30 2.10300 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 -0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 -0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00001 -0.81310 D6 1.73458 0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00001 2.95563 D8 -0.00823 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 -0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 -0.00000 0.00000 0.00000 0.00000 1.18530 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 -0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 0.00000 0.00000 0.00000 -1.97487 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 0.00000 -0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35165 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85794 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 0.00000 0.00000 -0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 0.00000 0.00000 -2.36107 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 -0.00000 0.00000 0.00000 1.19642 D58 -2.07713 -0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31373 -0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09333 -0.00000 -0.00000 -0.00002 -0.00003 -0.09336 D76 3.02134 -0.00000 -0.00000 -0.00002 -0.00002 3.02131 D77 1.24514 -0.00000 -0.00000 -0.00002 -0.00002 1.24512 D78 -1.92338 -0.00000 -0.00000 -0.00002 -0.00002 -1.92340 D79 -2.68965 -0.00000 -0.00000 -0.00002 -0.00002 -2.68968 D80 0.42501 -0.00000 -0.00000 -0.00002 -0.00002 0.42499 D81 0.00550 -0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13557 -0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 0.00000 -0.00000 0.00000 3.14028 D84 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13932 0.00000 0.00000 0.00000 0.00001 -3.13932 D86 0.00226 0.00000 0.00000 0.00000 0.00001 0.00227 D87 0.00172 0.00000 0.00000 0.00000 0.00001 0.00173 D88 -3.13988 0.00000 0.00000 0.00000 0.00001 -3.13987 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000018 0.000004 NO Predicted change in Energy=-2.176470D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728817 5.277942 7.316777 2 9 0 -1.125667 7.880293 3.771337 3 9 0 3.832355 9.717976 3.954474 4 8 0 3.138747 5.678179 4.877473 5 1 0 3.377172 5.429822 3.958313 6 7 0 5.322757 7.403090 0.970492 7 7 0 4.498335 5.999975 2.520866 8 7 0 4.998412 7.112433 3.111073 9 7 0 2.015980 7.547909 8.471432 10 7 0 -0.444515 9.372453 15.439523 11 6 0 4.713160 6.224589 1.238936 12 6 0 5.480136 7.934857 2.169669 13 6 0 4.933344 7.261405 4.555597 14 6 0 3.529272 6.988489 5.058575 15 6 0 2.380138 8.045000 4.919161 16 6 0 1.043543 7.521086 4.564339 17 6 0 0.089430 8.349150 4.105241 18 6 0 0.282127 9.779884 4.196154 19 6 0 1.557707 10.217344 4.183350 20 6 0 2.589028 9.396520 4.382463 21 6 0 3.037528 7.616469 6.290597 22 6 0 2.288277 6.928983 7.362202 23 6 0 1.086594 5.483358 8.893699 24 6 0 1.331596 6.744135 9.356560 25 6 0 0.942201 7.293467 10.668432 26 6 0 0.248425 6.521609 11.607191 27 6 0 -0.110369 7.050908 12.833835 28 6 0 0.222787 8.373312 13.143692 29 6 0 0.915658 9.154592 12.215056 30 6 0 1.269336 8.614584 10.990496 31 6 0 -0.146527 8.926225 14.413908 32 1 0 4.420088 5.514097 0.479351 33 1 0 5.925484 8.891639 2.398551 34 1 0 0.837036 6.467182 4.690607 35 1 0 -0.579611 10.399858 4.437254 36 1 0 3.644128 8.421710 6.691002 37 1 0 0.575958 4.668850 9.384832 38 1 0 -0.017418 5.494983 11.384252 39 1 0 -0.647613 6.444902 13.553958 40 1 0 1.173692 10.179453 12.455504 41 1 0 1.805952 9.213388 10.265699 42 1 0 5.276775 8.258779 4.810338 43 1 0 5.594744 6.525120 5.018742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243134 0.000000 3 F 5.953474 5.290802 0.000000 4 O 2.845750 4.925248 4.201544 0.000000 5 H 3.744251 5.129846 4.312246 0.981520 0.000000 6 N 7.596577 7.046604 4.060067 4.796844 4.075066 7 N 5.585009 6.060418 4.040085 2.739640 1.910062 8 N 5.634142 6.207245 2.976553 2.938640 2.485440 9 N 2.562897 5.663154 5.330227 4.203930 5.167917 10 N 9.352401 11.782915 12.260398 11.749227 12.726657 11 C 6.836855 6.576192 4.511509 4.002036 3.132336 12 C 6.901037 6.797422 3.013341 4.231654 3.727855 13 C 4.671963 6.140822 2.758308 2.414702 2.476513 14 C 3.356648 4.911288 2.959898 1.379209 1.913936 15 C 3.718788 3.692600 2.416279 2.485772 2.959131 16 C 3.616242 2.337382 3.602184 2.807889 3.191625 17 C 4.736441 1.344537 3.988220 4.126592 4.399239 18 C 5.665570 2.402249 3.558983 5.044647 5.344053 19 C 5.851952 3.582186 2.340037 4.856492 5.126544 20 C 5.129604 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873240 3.241227 2.400860 3.215016 22 C 1.743845 5.045226 4.666398 2.908898 3.875517 23 C 1.715031 6.072725 7.061666 4.514350 5.441290 24 C 2.543270 6.206747 6.654327 4.946138 5.920546 25 C 3.989323 7.224290 7.701199 6.400717 7.377530 26 C 4.705945 8.070611 9.034677 7.372546 8.335849 27 C 6.079799 9.156833 10.074790 8.703151 9.672939 28 C 6.767746 9.481689 9.963876 9.170438 10.148174 29 C 6.299427 8.779934 8.778482 8.418295 9.386520 30 C 4.984027 7.641432 7.569157 7.034644 8.002329 31 C 8.197326 10.738576 11.218651 10.596528 11.574141 32 H 7.351810 6.869603 5.485846 4.583911 3.632900 33 H 7.406738 7.254384 2.735858 4.923137 4.572847 34 H 3.017670 2.587304 4.481237 2.440352 2.839834 35 H 6.313043 2.662673 4.490376 6.026129 6.370774 36 H 3.734071 5.618587 3.033863 3.327350 4.060818 37 H 2.444776 6.687318 8.098554 5.282321 6.154103 38 H 4.431794 8.054465 9.373155 7.234163 8.165296 39 H 6.775813 9.898917 11.087525 9.497672 10.454935 40 H 7.123166 9.272969 8.919023 9.030474 9.980810 41 H 4.918315 7.249019 6.647742 6.580807 7.521117 42 H 5.268361 6.497232 2.224435 3.351889 3.512468 43 H 4.667098 6.968244 3.799080 2.601765 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630793 6.149633 0.000000 10 N 15.700085 14.237173 13.664693 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201549 14.603328 13 C 3.608974 2.433222 1.453643 4.891509 12.322246 14 C 4.483403 2.890711 2.442641 3.774996 11.368305 15 C 4.966190 3.797460 3.315753 3.605320 10.973550 16 C 5.589395 4.292452 4.233198 4.026379 11.131554 17 C 6.173281 5.240926 5.159064 4.839132 11.392901 18 C 6.439100 5.905143 5.525942 5.125033 11.274190 19 C 5.693688 5.403457 4.756963 5.071838 11.464038 20 C 4.805059 4.318276 3.555083 4.523871 11.465668 21 C 5.794076 4.354065 3.769415 2.409212 9.945399 22 C 7.091319 5.402402 5.044857 1.299078 8.870277 23 C 9.187364 7.247059 7.169028 2.303136 7.766413 24 C 9.310732 7.570253 7.251710 1.377638 6.860399 25 C 10.641961 8.983432 8.579003 2.458567 5.385952 26 C 11.818004 10.044657 9.751691 3.743064 4.826412 27 C 13.053038 11.344688 10.983421 4.878415 3.505829 28 C 13.233964 11.694335 11.182569 5.072164 2.591219 29 C 12.203708 10.805762 10.184390 4.219818 3.506383 30 C 10.876508 9.433835 8.845777 2.835658 4.827576 31 C 14.593096 13.098936 12.550471 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590081 16.197470 33 H 2.149049 3.226985 2.129020 7.346408 14.521536 34 H 5.902277 4.281491 4.497591 4.105181 11.208129 35 H 7.472416 6.986919 6.609104 5.580797 11.050961 36 H 6.048109 4.897398 4.045267 2.565994 9.703481 37 H 10.040383 8.016918 8.055386 3.346183 7.734632 38 H 11.857687 9.960254 9.809189 4.102894 5.626936 39 H 13.960912 12.182276 11.890208 5.843237 3.488146 40 H 12.523116 11.279110 10.552416 4.848433 3.489157 41 H 10.101780 8.806667 8.111380 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953961 12.122418 43 H 4.151281 2.777999 2.083207 5.076880 12.376293 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722388 4.145096 2.695377 1.567214 0.000000 16 C 5.119111 5.058558 3.898469 2.589744 1.478807 17 C 5.840235 5.742629 4.984928 3.820047 2.449963 18 C 6.404632 5.876229 5.301486 4.368021 2.816774 19 C 5.879503 4.964887 4.502340 3.883116 2.436574 20 C 4.945184 3.923190 3.175611 2.672040 1.469111 21 C 5.501304 4.801015 2.594304 1.467668 1.580074 22 C 6.623490 6.177551 3.870907 2.617310 2.687448 23 C 8.502752 8.397954 6.064492 4.789600 4.902266 24 C 8.809127 8.383293 6.024069 4.833443 4.741539 25 C 10.211661 9.655734 7.300480 6.185180 5.973824 26 C 11.292599 10.882779 8.498279 7.339367 7.182942 27 C 12.585346 12.073092 9.696008 8.585194 8.356609 28 C 12.903630 12.176252 9.858045 8.844190 8.509104 29 C 11.978362 11.100991 8.853997 7.920745 7.523694 30 C 10.614373 9.797951 7.527548 6.552800 6.198339 31 C 14.300185 13.511607 11.214411 10.236629 9.864624 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054570 4.431676 34 H 5.195885 5.483391 4.174776 2.766820 2.218763 35 H 7.461604 6.923778 6.344806 5.376467 3.812834 36 H 5.974546 4.904121 2.751062 2.175347 2.208846 37 H 9.267815 9.315382 7.002119 5.728813 5.881808 38 H 11.217760 11.003846 8.617472 7.404307 7.351752 39 H 13.433026 13.014273 10.619993 9.482267 9.289095 40 H 12.408875 11.374624 9.222717 8.393186 7.925141 41 H 9.943200 8.982202 6.796770 5.918965 5.502752 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180834 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639136 3.742176 4.081580 3.659906 2.647774 22 C 3.118971 4.178468 4.709154 4.631646 3.880468 23 C 4.785138 5.668900 6.416715 6.694771 6.158034 24 C 4.863333 5.629866 6.078400 6.235095 5.775632 25 C 6.109175 6.702026 6.964793 7.140321 6.829954 26 C 7.157718 7.722981 8.095737 8.395600 8.120358 27 C 8.362843 8.826874 9.067023 9.361608 9.176836 28 C 8.660555 9.039466 9.057615 9.245009 9.132643 29 C 7.824203 8.191488 8.068155 8.127113 8.013002 30 C 6.522439 6.990662 6.963877 6.999231 6.783738 31 C 10.020214 10.327502 10.262308 10.451589 10.408377 32 H 5.667115 6.319748 7.009586 6.635764 5.801748 33 H 5.513837 6.104639 5.988976 4.901069 3.914429 34 H 1.081342 2.107930 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478054 4.396283 4.401358 3.723677 2.718978 37 H 5.620591 6.454099 7.289128 7.668444 7.171262 38 H 7.193188 7.819315 8.373701 8.754125 8.428558 39 H 9.210397 9.666832 9.977726 10.339393 10.163867 40 H 8.327925 8.616990 8.316934 8.281149 8.233477 41 H 5.995886 6.453262 6.283497 6.169645 5.937946 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343035 9.050657 9.479273 10.912343 33 H 5.011424 6.459034 8.787387 8.609847 9.786633 34 H 2.953471 3.075187 4.323906 4.700256 6.035577 35 H 4.926036 5.369084 6.841645 6.420015 7.126931 36 H 1.084759 2.125341 4.475127 3.907335 4.938956 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475678 6.206990 7.351029 43 H 3.057451 4.072792 6.035227 6.085973 7.359043 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926721 13.248401 13.644705 12.777363 11.402826 33 H 11.074524 12.194874 12.175691 11.024122 9.776399 34 H 6.941797 8.218909 8.687074 7.990349 6.669843 35 H 8.193561 9.051974 8.975120 8.017525 7.039231 36 H 6.269776 7.328693 7.303774 6.204582 4.915535 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631296 9.739445 9.746830 8.640120 7.374315 43 H 8.484739 9.690224 9.914058 8.977466 7.663998 31 32 33 34 35 31 C 0.000000 32 H 15.055513 0.000000 33 H 13.462515 4.166214 0.000000 34 H 10.077542 5.610821 6.084720 0.000000 35 H 10.094195 8.033221 6.981926 4.187721 0.000000 36 H 8.617823 6.902242 4.883703 3.962514 5.180001 37 H 6.628637 9.736497 9.759995 5.033677 7.658872 38 H 4.579181 11.773220 11.295936 6.817635 8.522596 39 H 2.673493 14.053232 13.177072 8.986860 9.937836 40 H 2.673744 13.256428 11.197334 8.613240 8.210662 41 H 4.593721 10.783834 8.886286 6.289840 6.408540 42 H 11.049265 5.198523 2.576441 4.789095 6.246652 43 H 11.269279 4.796671 3.546153 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633193 2.243273 0.000000 39 H 8.332285 4.693942 2.450941 0.000000 40 H 6.513232 6.336644 4.950816 4.297747 0.000000 41 H 4.096840 4.789742 4.289799 4.949459 2.475537 42 H 2.495793 7.477383 8.881632 10.716315 8.886667 43 H 3.193495 6.906279 8.548524 10.574656 9.391766 41 42 43 41 H 0.000000 42 H 6.535966 0.000000 43 H 7.008016 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200903 0.0637569 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3189526470 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000017 0.000008 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2385 2001. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1177 245. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000941 0.000000042 -0.000000504 2 9 0.000000674 0.000001959 -0.000000425 3 9 0.000001196 -0.000000189 0.000000702 4 8 -0.000000483 -0.000000045 -0.000000239 5 1 -0.000000429 0.000000044 -0.000000186 6 7 0.000000817 -0.000000188 0.000000393 7 7 0.000000103 -0.000000116 0.000000084 8 7 0.000000374 -0.000000486 0.000000388 9 7 -0.000000438 -0.000000211 -0.000000149 10 7 -0.000000626 -0.000000545 -0.000000197 11 6 0.000000319 0.000000015 0.000000184 12 6 0.000000892 -0.000000563 0.000000623 13 6 0.000000263 -0.000000702 0.000000368 14 6 0.000000031 -0.000000319 0.000000111 15 6 0.000000637 0.000000491 0.000000060 16 6 0.000000277 0.000000893 -0.000000200 17 6 0.000000623 0.000001388 -0.000000201 18 6 0.000001403 0.000001217 0.000000102 19 6 0.000001700 0.000000680 0.000000428 20 6 0.000001096 0.000000393 0.000000266 21 6 0.000000149 -0.000000276 0.000000235 22 6 -0.000000322 -0.000000109 -0.000000014 23 6 -0.000001138 0.000000074 -0.000000551 24 6 -0.000000682 -0.000000074 -0.000000301 25 6 -0.000000719 -0.000000182 -0.000000248 26 6 -0.000001156 -0.000000081 -0.000000485 27 6 -0.000001146 -0.000000095 -0.000000440 28 6 -0.000000689 -0.000000363 -0.000000151 29 6 -0.000000238 -0.000000482 0.000000121 30 6 -0.000000233 -0.000000392 0.000000055 31 6 -0.000000609 -0.000000410 -0.000000070 32 1 0.000000153 0.000000276 -0.000000039 33 1 0.000001251 -0.000000700 0.000000834 34 1 -0.000000122 0.000000900 -0.000000407 35 1 0.000001518 0.000001624 0.000000113 36 1 0.000000366 -0.000000566 0.000000384 37 1 -0.000001580 0.000000179 -0.000000787 38 1 -0.000001563 0.000000057 -0.000000727 39 1 -0.000001525 -0.000000070 -0.000000663 40 1 0.000000177 -0.000000621 0.000000314 41 1 0.000000150 -0.000000475 0.000000245 42 1 0.000000603 -0.000000898 0.000000622 43 1 -0.000000132 -0.000001073 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001959 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 0.000000222 RMS 0.000000057 Search for a local minimum. Step number 141 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 2.86D-11 DEPred=-2.18D-12 R=-1.32D+01 Trust test=-1.32D+01 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-7.18046233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.46037179D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010393 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 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 0.00000 0.00000 0.00000 2.55815 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 -0.00000 2.18735 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 -0.00000 1.90184 A18 1.96128 0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 0.00000 -0.00000 -0.00000 2.10798 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15127 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08084 -0.00000 0.00000 -0.00001 -0.00001 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10300 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 0.00000 0.00000 -0.00001 -0.00001 2.14695 A47 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 -0.00000 0.00933 D2 3.12548 -0.00000 0.00000 -0.00001 -0.00001 3.12547 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13973 D5 -0.81310 0.00000 0.00000 0.00002 0.00002 -0.81309 D6 1.73458 -0.00000 0.00000 0.00002 0.00002 1.73459 D7 2.95563 -0.00000 0.00000 0.00002 0.00002 2.95565 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00512 D17 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D18 -3.12968 0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 0.00000 -0.00001 -0.00001 0.00972 D20 -0.87137 0.00000 0.00000 -0.00001 -0.00001 -0.87138 D21 -3.02772 0.00000 0.00000 -0.00001 -0.00001 -3.02774 D22 1.18530 -0.00000 0.00000 -0.00001 -0.00001 1.18528 D23 2.25165 -0.00000 0.00000 -0.00001 -0.00001 2.25164 D24 0.09529 0.00000 0.00000 -0.00001 -0.00001 0.09528 D25 -1.97487 -0.00000 0.00000 -0.00001 -0.00001 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 0.00001 0.00001 -3.12561 D28 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00000 -0.00000 -1.35165 D32 -2.66014 0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 -0.00000 -3.01954 D34 0.76272 -0.00000 0.00000 -0.00000 -0.00000 0.76271 D35 -0.54578 0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00001 0.00001 -0.03862 D40 -2.56382 -0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 0.00001 0.00001 2.45078 D42 -0.07442 -0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 0.00000 -0.00001 -0.00001 0.10017 D44 2.67303 0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36107 -0.00000 0.00000 -0.00001 -0.00001 -2.36108 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21178 D47 -2.85492 -0.00000 0.00000 -0.00001 -0.00001 -2.85493 D48 0.30108 -0.00000 0.00000 -0.00001 -0.00001 0.30108 D49 -0.25974 -0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 0.00000 -0.00000 -0.00000 -0.80856 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 -0.00001 -0.00001 -2.51651 D56 0.49314 0.00000 0.00000 -0.00000 -0.00000 0.49313 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00001 0.00001 -2.07712 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00001 0.00001 -2.56587 D61 2.31372 0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 0.00001 0.00001 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09336 0.00000 0.00000 0.00008 0.00008 -0.09327 D76 3.02131 0.00000 0.00000 0.00007 0.00007 3.02139 D77 1.24512 0.00000 0.00000 0.00008 0.00008 1.24520 D78 -1.92340 0.00000 0.00000 0.00007 0.00007 -1.92333 D79 -2.68968 0.00000 0.00000 0.00007 0.00007 -2.68961 D80 0.42499 0.00000 0.00000 0.00006 0.00006 0.42505 D81 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.14028 0.00000 0.00000 0.00001 0.00001 3.14029 D84 -0.00079 -0.00000 0.00000 0.00001 0.00001 -0.00078 D85 -3.13932 -0.00000 0.00000 0.00009 0.00009 -3.13923 D86 0.00227 0.00000 0.00000 0.00009 0.00009 0.00236 D87 0.00173 0.00000 0.00000 0.00010 0.00010 0.00183 D88 -3.13987 0.00000 0.00000 0.00010 0.00010 -3.13977 D89 -3.14139 0.00000 0.00000 0.00001 0.00001 -3.14139 D90 0.00052 0.00000 0.00000 0.00001 0.00001 0.00053 D91 0.00021 0.00000 0.00000 0.00001 0.00001 0.00021 D92 -3.14107 -0.00000 0.00000 0.00001 0.00001 -3.14106 D93 -3.14152 -0.00000 0.00000 -0.00001 -0.00001 -3.14153 D94 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00001 -0.00001 3.14098 D100 -0.00040 0.00000 0.00000 -0.00001 -0.00001 -0.00040 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000551 0.000006 NO RMS Displacement 0.000104 0.000004 NO Predicted change in Energy=-4.973219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728915 5.277896 7.316805 2 9 0 -1.125666 7.880417 3.771476 3 9 0 3.832415 9.717961 3.954494 4 8 0 3.138724 5.678167 4.877446 5 1 0 3.377136 5.429814 3.958282 6 7 0 5.322693 7.403079 0.970450 7 7 0 4.498288 5.999955 2.520824 8 7 0 4.998389 7.112400 3.111034 9 7 0 2.016006 7.547889 8.471428 10 7 0 -0.444675 9.372498 15.439438 11 6 0 4.713088 6.224582 1.238893 12 6 0 5.480103 7.934830 2.169631 13 6 0 4.933354 7.261353 4.555562 14 6 0 3.529286 6.988463 5.058564 15 6 0 2.380179 8.045009 4.919192 16 6 0 1.043559 7.521137 4.564403 17 6 0 0.089455 8.349235 4.105348 18 6 0 0.282196 9.779962 4.196276 19 6 0 1.557788 10.217389 4.183439 20 6 0 2.589090 9.396531 4.382510 21 6 0 3.037588 7.616435 6.290608 22 6 0 2.288332 6.928953 7.362212 23 6 0 1.086674 5.483320 8.893718 24 6 0 1.331635 6.744111 9.356562 25 6 0 0.942205 7.293456 10.668418 26 6 0 0.248533 6.521561 11.607224 27 6 0 -0.110302 7.050875 12.833851 28 6 0 0.222709 8.373331 13.143642 29 6 0 0.915478 9.154646 12.214961 30 6 0 1.269197 8.614623 10.990419 31 6 0 -0.146649 8.926259 14.413839 32 1 0 4.419993 5.514103 0.479304 33 1 0 5.925463 8.891606 2.398515 34 1 0 0.837028 6.467237 4.690662 35 1 0 -0.579516 10.399957 4.437413 36 1 0 3.644217 8.421655 6.691013 37 1 0 0.576047 4.668809 9.384856 38 1 0 -0.017190 5.494892 11.384339 39 1 0 -0.647464 6.444839 13.554009 40 1 0 1.173401 10.179547 12.455359 41 1 0 1.805736 9.213455 10.265588 42 1 0 5.276813 8.258715 4.810310 43 1 0 5.594748 6.525046 5.018681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243196 0.000000 3 F 5.953488 5.290806 0.000000 4 O 2.845743 4.925251 4.201545 0.000000 5 H 3.744247 5.129871 4.312250 0.981520 0.000000 6 N 7.596569 7.046626 4.060065 4.796839 4.075060 7 N 5.585000 6.060456 4.040095 2.739640 1.910060 8 N 5.634126 6.207260 2.976553 2.938637 2.485435 9 N 2.562898 5.663058 5.330220 4.203934 5.167920 10 N 9.352402 11.782673 12.260374 11.749234 12.726662 11 C 6.836850 6.576231 4.511516 4.002032 3.132332 12 C 6.901022 6.797430 3.013332 4.231648 3.727848 13 C 4.671938 6.140827 2.758309 2.414702 2.476509 14 C 3.356640 4.911288 2.959901 1.379209 1.913938 15 C 3.718818 3.692600 2.416278 2.485774 2.959141 16 C 3.616291 2.337382 3.602185 2.807890 3.191645 17 C 4.736497 1.344537 3.988222 4.126594 4.399261 18 C 5.665623 2.402249 3.558983 5.044647 5.344070 19 C 5.851996 3.582189 2.340036 4.856494 5.126558 20 C 5.129634 4.058495 1.353651 3.791212 4.066427 21 C 2.869577 4.873233 3.241233 2.400862 3.215019 22 C 1.743846 5.045201 4.666401 2.908899 3.875519 23 C 1.715030 6.072717 7.061672 4.514346 5.441287 24 C 2.543271 6.206666 6.654324 4.946139 5.920547 25 C 3.989324 7.224156 7.701189 6.400720 7.377532 26 C 4.705946 8.070555 9.034681 7.372545 8.335849 27 C 6.079800 9.156732 10.074787 8.703153 9.672940 28 C 6.767747 9.481486 9.963857 9.170444 10.148179 29 C 6.299429 8.779656 8.778448 8.418304 9.386526 30 C 4.984028 7.641176 7.569127 7.034653 8.002335 31 C 8.197328 10.738349 11.218629 10.596536 11.574146 32 H 7.351810 6.869656 5.485856 4.583909 3.632898 33 H 7.406719 7.254374 2.735834 4.923129 4.572838 34 H 3.017717 2.587305 4.481238 2.440353 2.839855 35 H 6.313102 2.662674 4.490374 6.026129 6.370791 36 H 3.734062 5.618578 3.033870 3.327352 4.060820 37 H 2.444775 6.687323 8.098562 5.282316 6.154098 38 H 4.431795 8.054510 9.373173 7.234158 8.165293 39 H 6.775814 9.898865 11.087530 9.497671 10.454934 40 H 7.123167 9.272622 8.918975 9.030486 9.980818 41 H 4.918318 7.248696 6.647696 6.580820 7.521126 42 H 5.268338 6.497232 2.224434 3.351889 3.512465 43 H 4.667057 6.968250 3.799082 2.601769 2.691056 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184438 1.354984 0.000000 9 N 8.198769 6.630800 6.149640 0.000000 10 N 15.700088 14.237187 13.664718 7.611656 0.000000 11 C 1.353712 1.319069 2.091538 7.831664 15.432672 12 C 1.321201 2.197962 1.339656 7.201551 14.603344 13 C 3.608974 2.433221 1.453642 4.891526 12.322292 14 C 4.483402 2.890715 2.442641 3.774999 11.368313 15 C 4.966188 3.797472 3.315752 3.605292 10.973495 16 C 5.589402 4.292477 4.233205 4.026315 11.131431 17 C 6.173295 5.240958 5.159074 4.839051 11.392715 18 C 6.439110 5.905169 5.525949 5.124955 11.273999 19 C 5.693693 5.403478 4.756967 5.071789 11.463909 20 C 4.805059 4.318291 3.555084 4.523842 11.465599 21 C 5.794075 4.354069 3.769414 2.409212 9.945401 22 C 7.091316 5.402405 5.044856 1.299078 8.870277 23 C 9.187356 7.247055 7.169020 2.303135 7.766413 24 C 9.310729 7.570256 7.251713 1.377638 6.860399 25 C 10.641959 8.983438 8.579013 2.458567 5.385952 26 C 11.818000 10.044658 9.751690 3.743064 4.826411 27 C 13.053036 11.344692 10.983427 4.878416 3.505827 28 C 13.233965 11.694347 11.182588 5.072165 2.591219 29 C 12.203711 10.805780 10.184420 4.219818 3.506384 30 C 10.876509 9.433851 8.845804 2.835659 4.827577 31 C 14.593097 13.098950 12.550494 6.472189 1.157498 32 H 2.150424 2.099997 3.132906 8.590080 16.197463 33 H 2.149050 3.226985 2.129019 7.346407 14.521556 34 H 5.902285 4.281516 4.497598 4.105117 11.208009 35 H 7.472428 6.986947 6.609110 5.580708 11.050719 36 H 6.048109 4.897401 4.045266 2.566011 9.703509 37 H 10.040374 8.016911 8.055376 3.346183 7.734632 38 H 11.857682 9.960248 9.809176 4.102893 5.626934 39 H 13.960908 12.182276 11.890207 5.843237 3.488144 40 H 12.523120 11.279133 10.552456 4.848434 3.489158 41 H 10.101784 8.806690 8.111418 2.457098 5.644322 42 H 3.934304 3.309055 2.068598 4.953980 12.122470 43 H 4.151281 2.777991 2.083206 5.076914 12.376380 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481911 2.538734 0.000000 14 C 4.071214 3.612095 1.516208 0.000000 15 C 4.722396 4.145088 2.695375 1.567214 0.000000 16 C 5.119132 5.058556 3.898470 2.589744 1.478807 17 C 5.840265 5.742631 4.984931 3.820047 2.449962 18 C 6.404659 5.876227 5.301485 4.368020 2.816772 19 C 5.879522 4.964881 4.502340 3.883118 2.436575 20 C 4.945196 3.923182 3.175611 2.672041 1.469110 21 C 5.501307 4.801011 2.594301 1.467668 1.580077 22 C 6.623490 6.177547 3.870907 2.617308 2.687445 23 C 8.502747 8.397944 6.064483 4.789595 4.902271 24 C 8.809126 8.383292 6.024079 4.833443 4.741522 25 C 10.211660 9.655737 7.300501 6.185182 5.973793 26 C 11.292596 10.882776 8.498281 7.339366 7.182936 27 C 12.585344 12.073093 9.696022 8.585195 8.356591 28 C 12.903631 12.176263 9.858083 8.844196 8.509057 29 C 11.978363 11.101009 8.854055 7.920755 7.523622 30 C 10.614374 9.797966 7.527601 6.552809 6.198269 31 C 14.300186 13.511621 11.214454 10.236637 9.864572 32 H 1.080583 3.137030 4.464560 4.892516 5.502629 33 H 3.150809 1.079886 2.880078 4.054562 4.431656 34 H 5.195906 5.483391 4.174777 2.766818 2.218762 35 H 7.461632 6.923776 6.344803 5.376464 3.812832 36 H 5.974548 4.904118 2.751059 2.175348 2.208846 37 H 9.267807 9.315370 7.002107 5.728806 5.881817 38 H 11.217756 11.003834 8.617452 7.404302 7.351775 39 H 13.433023 13.014269 10.619994 9.482266 9.289092 40 H 12.408878 11.374649 9.222792 8.393199 7.925047 41 H 9.943203 8.982225 6.796844 5.918979 5.502654 42 H 4.148555 2.668223 1.085169 2.174631 2.906547 43 H 3.892865 3.180836 1.092735 2.117186 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411945 1.446512 0.000000 19 C 2.771162 2.377414 1.348571 0.000000 20 C 2.436976 2.724303 2.345946 1.333050 0.000000 21 C 2.639132 3.742172 4.081576 3.659909 2.647778 22 C 3.118954 4.178448 4.709138 4.631642 3.880466 23 C 4.785136 5.668898 6.416718 6.694781 6.158041 24 C 4.863286 5.629804 6.078344 6.235063 5.775614 25 C 6.109101 6.701921 6.964693 7.140258 6.829919 26 C 7.157692 7.722943 8.095706 8.395587 8.120354 27 C 8.362793 8.826801 9.066954 9.361569 9.176817 28 C 8.660449 9.039309 9.057456 9.244903 9.132586 29 C 7.824052 8.191265 8.067922 8.126951 8.012913 30 C 6.522293 6.990453 6.963660 6.999080 6.783654 31 C 10.020098 10.327328 10.262129 10.451470 10.408313 32 H 5.667144 6.319788 7.009622 6.635791 5.801764 33 H 5.513822 6.104624 5.988955 4.901044 3.914405 34 H 1.081343 2.107931 3.395055 3.852325 3.427162 35 H 3.307280 2.182487 1.088618 2.160070 3.324146 36 H 3.478049 4.396276 4.401351 3.723678 2.718982 37 H 5.620597 6.454108 7.289142 7.668461 7.171273 38 H 7.193219 7.819359 8.373751 8.754171 8.428588 39 H 9.210375 9.666798 9.977699 10.339384 10.163865 40 H 8.327736 8.616709 8.316631 8.280933 8.233357 41 H 5.995695 6.452988 6.283203 6.169433 5.937825 42 H 4.304060 5.235824 5.257132 4.249767 2.949829 43 H 4.681013 5.871124 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890042 2.424737 0.000000 24 C 3.615426 2.219655 1.365219 0.000000 25 C 4.864172 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727248 3.023828 2.507611 1.399414 27 C 7.283069 5.975545 4.406202 3.776879 2.419858 28 C 7.447182 6.306977 5.211569 4.269198 2.794734 29 C 6.478225 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772867 2.484392 1.398604 31 C 8.822805 7.722941 6.621680 5.702907 4.228454 32 H 6.332622 7.343037 9.050654 9.479272 10.912340 33 H 5.011414 6.459026 8.787375 8.609844 9.786636 34 H 2.953464 3.075165 4.323898 4.700204 6.035500 35 H 4.926030 5.369066 6.841649 6.419948 7.126809 36 H 1.084759 2.125345 4.475125 3.907345 4.938973 37 H 4.931740 3.482996 1.079530 2.208754 2.944551 38 H 6.307037 4.852780 2.724306 2.737107 2.160512 39 H 8.228563 6.869616 5.064589 4.650264 3.402033 40 H 6.931731 6.144069 5.894688 4.629233 3.402371 41 H 4.457398 3.725781 4.038933 2.673717 2.143445 42 H 2.760060 4.148673 6.475670 6.207001 7.351053 43 H 3.057449 4.072795 6.035216 6.085995 7.359085 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420971 1.397437 0.000000 30 C 2.408966 2.783266 2.406186 1.384285 0.000000 31 C 3.716966 2.452499 1.433721 2.452619 3.717734 32 H 11.926720 13.248398 13.644700 12.777356 11.402819 33 H 11.074519 12.194875 12.175704 11.024144 9.776418 34 H 6.941765 8.218855 8.686970 7.990206 6.669706 35 H 8.193522 9.051888 8.974921 8.017235 7.038966 36 H 6.269781 7.328704 7.303799 6.204619 4.915572 37 H 2.911851 4.247456 5.289311 5.314832 4.315987 38 H 1.083667 2.128575 3.382027 3.866988 3.397453 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867244 3.402901 2.154058 1.083853 2.145743 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631300 9.739460 9.746873 8.640184 7.374374 43 H 8.484746 9.690250 9.914129 8.977572 7.664096 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462531 4.166214 0.000000 34 H 10.077429 5.610850 6.084708 0.000000 35 H 10.093970 8.033261 6.981904 4.187722 0.000000 36 H 8.617850 6.902247 4.883695 3.962507 5.179992 37 H 6.628638 9.736493 9.759981 5.033677 7.658888 38 H 4.579182 11.773222 11.295921 6.817658 8.522655 39 H 2.673494 14.053231 13.177066 8.986831 9.937801 40 H 2.673744 13.256418 11.197365 8.613066 8.210283 41 H 4.593721 10.783825 8.886314 6.289666 6.408185 42 H 11.049313 5.198524 2.576442 4.789092 6.246644 43 H 11.269359 4.796665 3.546160 4.769364 7.312615 36 37 38 39 40 36 H 0.000000 37 H 5.545657 0.000000 38 H 6.633185 2.243274 0.000000 39 H 8.332289 4.693943 2.450941 0.000000 40 H 6.513279 6.336644 4.950816 4.297746 0.000000 41 H 4.096895 4.789743 4.289798 4.949458 2.475536 42 H 2.495789 7.477372 8.881613 10.716318 8.886752 43 H 3.193492 6.906262 8.548489 10.574661 9.391904 41 42 43 41 H 0.000000 42 H 6.536051 0.000000 43 H 7.008151 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200929 0.0637575 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3207772252 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000026 0.000038 -0.000021 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2870 894. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 5 cycles NFock= 5 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 -0.000000876 0.000000478 -0.000000434 2 9 0.000000790 0.000002134 -0.000000475 3 9 0.000001480 -0.000000223 0.000000591 4 8 -0.000000579 0.000000007 0.000000274 5 1 -0.000000431 0.000000223 -0.000000456 6 7 0.000000692 -0.000000555 0.000001230 7 7 -0.000000211 -0.000000470 0.000000108 8 7 0.000000566 -0.000000725 0.000000478 9 7 0.000000014 -0.000000141 -0.000000013 10 7 -0.000000992 0.000000267 0.000001481 11 6 0.000000633 0.000000519 -0.000000432 12 6 0.000000877 0.000000071 -0.000000154 13 6 0.000000513 -0.000000761 0.000000421 14 6 0.000000561 -0.000000141 0.000000128 15 6 0.000000082 -0.000000043 0.000000590 16 6 0.000000593 0.000000631 -0.000000303 17 6 0.000000511 0.000001342 -0.000000184 18 6 0.000001170 0.000001612 0.000000079 19 6 0.000001288 0.000000442 0.000000549 20 6 0.000001481 0.000000377 0.000000423 21 6 -0.000000287 0.000000037 -0.000000504 22 6 -0.000000388 -0.000000235 -0.000000245 23 6 -0.000001575 -0.000000242 -0.000000316 24 6 -0.000000717 -0.000000302 -0.000000373 25 6 -0.000000771 -0.000000414 -0.000000278 26 6 -0.000001408 -0.000000219 -0.000000107 27 6 -0.000001204 -0.000000585 -0.000000731 28 6 -0.000000473 0.000000023 -0.000000219 29 6 -0.000000122 -0.000000646 -0.000000135 30 6 -0.000000112 0.000000282 0.000000281 31 6 -0.000000329 -0.000001349 -0.000001733 32 1 0.000000130 0.000000171 0.000000153 33 1 0.000001354 -0.000000809 0.000000843 34 1 -0.000000109 0.000001067 -0.000000332 35 1 0.000001505 0.000001451 -0.000000014 36 1 0.000000416 -0.000000712 0.000000390 37 1 -0.000001589 0.000000288 -0.000000766 38 1 -0.000001562 0.000000159 -0.000000724 39 1 -0.000001539 -0.000000081 -0.000000669 40 1 0.000000239 -0.000000554 0.000000314 41 1 0.000000102 -0.000000531 0.000000327 42 1 0.000000654 -0.000000901 0.000000578 43 1 -0.000000377 -0.000000941 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002134 RMS 0.000000733 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 0.000000175 Search for a local minimum. Step number 142 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 4.55D-11 DEPred=-4.97D-11 R=-9.14D-01 Trust test=-9.14D-01 RLast= 2.67D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.76141921D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35147 0.64853 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55815 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 -0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18735 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 -0.00000 0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 0.00000 2.77349 R23 2.79454 -0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90184 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 -0.00000 0.00000 2.12722 A25 2.10798 0.00000 0.00000 -0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15127 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 -0.00000 0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00001 -0.00000 0.00000 2.08083 A30 2.10300 -0.00000 -0.00000 0.00000 0.00000 2.10300 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 -0.00000 0.00000 2.08275 A33 2.09987 0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 0.00000 -0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 -0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 0.00000 2.19497 A51 2.09899 0.00000 -0.00000 0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 -0.00000 0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 0.00000 3.14186 D1 0.00933 0.00000 0.00000 -0.00000 0.00000 0.00933 D2 3.12547 0.00000 0.00001 -0.00000 0.00001 3.12548 D3 -0.00799 -0.00000 -0.00000 0.00000 -0.00000 -0.00799 D4 3.13973 -0.00000 0.00001 0.00000 0.00001 3.13974 D5 -0.81309 -0.00000 -0.00001 0.00000 -0.00001 -0.81310 D6 1.73459 0.00000 -0.00001 0.00000 -0.00001 1.73458 D7 2.95565 -0.00000 -0.00001 0.00000 -0.00001 2.95564 D8 -0.00823 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00512 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D17 3.13427 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00972 0.00000 0.00000 0.00000 0.00000 0.00972 D20 -0.87138 0.00000 0.00001 0.00000 0.00001 -0.87137 D21 -3.02774 0.00000 0.00001 0.00000 0.00001 -3.02773 D22 1.18528 -0.00000 0.00001 0.00000 0.00001 1.18529 D23 2.25164 0.00000 0.00001 0.00000 0.00001 2.25165 D24 0.09528 -0.00000 0.00001 0.00000 0.00001 0.09529 D25 -1.97488 -0.00000 0.00001 0.00000 0.00001 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00001 0.00000 -0.00001 -3.12561 D28 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14929 0.00000 0.00000 -0.00000 0.00000 1.14929 D31 -1.35165 0.00000 0.00000 -0.00000 0.00000 -1.35165 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01954 0.00000 0.00000 -0.00000 0.00000 -3.01953 D34 0.76271 0.00000 0.00000 -0.00000 0.00000 0.76272 D35 -0.54578 0.00000 0.00000 -0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 0.00000 -0.92431 D37 2.85794 0.00000 0.00000 -0.00000 0.00000 2.85794 D38 1.54945 -0.00000 0.00000 -0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00001 0.00000 -0.00001 -0.03862 D40 -2.56382 -0.00000 -0.00000 0.00000 0.00000 -2.56382 D41 2.45078 -0.00000 -0.00001 0.00000 -0.00000 2.45078 D42 -0.07442 0.00000 -0.00000 0.00000 0.00000 -0.07442 D43 0.10017 0.00000 0.00001 -0.00000 0.00001 0.10018 D44 2.67303 -0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 0.00001 -0.00000 0.00000 -2.36108 D46 0.21178 -0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85493 0.00000 0.00001 0.00000 0.00001 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00001 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80856 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51651 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49313 -0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 0.00000 -0.00000 1.19642 D58 -2.07712 -0.00000 -0.00000 0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 -0.00000 0.00000 -0.00000 -2.56587 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 0.00000 -0.00000 3.13344 D64 -0.20372 -0.00000 -0.00000 0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 0.00000 0.00000 -0.00000 0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00001 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 -0.00000 -0.24084 D75 -0.09327 -0.00000 -0.00005 0.00002 -0.00003 -0.09330 D76 3.02139 -0.00000 -0.00005 0.00002 -0.00003 3.02136 D77 1.24520 -0.00000 -0.00005 0.00002 -0.00003 1.24517 D78 -1.92333 -0.00000 -0.00004 0.00002 -0.00002 -1.92335 D79 -2.68961 -0.00000 -0.00005 0.00002 -0.00003 -2.68963 D80 0.42505 -0.00000 -0.00004 0.00002 -0.00002 0.42503 D81 0.00549 0.00000 0.00000 -0.00000 0.00000 0.00549 D82 -3.13558 0.00000 0.00001 -0.00000 0.00000 -3.13558 D83 3.14029 0.00000 -0.00001 -0.00000 -0.00001 3.14028 D84 -0.00078 -0.00000 -0.00000 -0.00000 -0.00001 -0.00079 D85 -3.13923 -0.00000 -0.00006 -0.00001 -0.00007 -3.13930 D86 0.00236 -0.00000 -0.00006 -0.00001 -0.00007 0.00229 D87 0.00183 -0.00000 -0.00006 -0.00001 -0.00008 0.00175 D88 -3.13977 -0.00000 -0.00006 -0.00001 -0.00008 -3.13985 D89 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D90 0.00053 -0.00000 -0.00001 -0.00000 -0.00001 0.00052 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00001 -0.00000 -0.00001 -3.14107 D93 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D94 0.00005 -0.00000 0.00000 -0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14098 -0.00000 0.00000 0.00000 0.00001 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000332 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-5.687755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728891 5.277912 7.316800 2 9 0 -1.125669 7.880347 3.771424 3 9 0 3.832380 9.717967 3.954477 4 8 0 3.138742 5.678173 4.877460 5 1 0 3.377156 5.429820 3.958297 6 7 0 5.322716 7.403089 0.970465 7 7 0 4.498306 5.999969 2.520840 8 7 0 4.998398 7.112420 3.111048 9 7 0 2.015998 7.547899 8.471430 10 7 0 -0.444614 9.372481 15.439471 11 6 0 4.713114 6.224590 1.238909 12 6 0 5.480115 7.934847 2.169644 13 6 0 4.933352 7.261382 4.555574 14 6 0 3.529284 6.988476 5.058569 15 6 0 2.380161 8.045003 4.919181 16 6 0 1.043553 7.521108 4.564381 17 6 0 0.089441 8.349186 4.105307 18 6 0 0.282158 9.779917 4.196224 19 6 0 1.557743 10.217362 4.183398 20 6 0 2.589057 9.396523 4.382487 21 6 0 3.037566 7.616452 6.290604 22 6 0 2.288316 6.928967 7.362210 23 6 0 1.086655 5.483334 8.893716 24 6 0 1.331624 6.744121 9.356563 25 6 0 0.942205 7.293462 10.668424 26 6 0 0.248456 6.521593 11.607195 27 6 0 -0.110363 7.050901 12.833829 28 6 0 0.222739 8.373324 13.143662 29 6 0 0.915583 9.154614 12.215014 30 6 0 1.269287 8.614598 10.990466 31 6 0 -0.146603 8.926246 14.413866 32 1 0 4.420027 5.514106 0.479323 33 1 0 5.925472 8.891625 2.398526 34 1 0 0.837035 6.467206 4.690649 35 1 0 -0.579567 10.399901 4.437345 36 1 0 3.644181 8.421682 6.691007 37 1 0 0.576031 4.668821 9.384855 38 1 0 -0.017344 5.494953 11.384275 39 1 0 -0.647586 6.444887 13.553960 40 1 0 1.173576 10.179490 12.455445 41 1 0 1.805883 9.213409 10.265660 42 1 0 5.276796 8.258750 4.810318 43 1 0 5.594751 6.525086 5.018704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243173 0.000000 3 F 5.953483 5.290804 0.000000 4 O 2.845745 4.925249 4.201543 0.000000 5 H 3.744248 5.129857 4.312244 0.981520 0.000000 6 N 7.596573 7.046618 4.060061 4.796842 4.075063 7 N 5.585002 6.060435 4.040084 2.739640 1.910060 8 N 5.634132 6.207254 2.976550 2.938639 2.485438 9 N 2.562897 5.663095 5.330225 4.203933 5.167919 10 N 9.352401 11.782768 12.260388 11.749231 12.726660 11 C 6.836852 6.576211 4.511506 4.002034 3.132334 12 C 6.901029 6.797430 3.013334 4.231652 3.727852 13 C 4.671947 6.140825 2.758308 2.414702 2.476511 14 C 3.356643 4.911289 2.959899 1.379209 1.913936 15 C 3.718806 3.692600 2.416279 2.485773 2.959135 16 C 3.616272 2.337382 3.602184 2.807890 3.191634 17 C 4.736476 1.344537 3.988221 4.126593 4.399248 18 C 5.665605 2.402249 3.558983 5.044647 5.344059 19 C 5.851979 3.582187 2.340037 4.856492 5.126548 20 C 5.129623 4.058494 1.353651 3.791211 4.066420 21 C 2.869577 4.873236 3.241232 2.400861 3.215017 22 C 1.743846 5.045211 4.666401 2.908898 3.875518 23 C 1.715030 6.072719 7.061671 4.514347 5.441288 24 C 2.543270 6.206696 6.654327 4.946138 5.920546 25 C 3.989324 7.224205 7.701196 6.400718 7.377531 26 C 4.705945 8.070547 9.034678 7.372546 8.335849 27 C 6.079799 9.156746 10.074787 8.703152 9.672939 28 C 6.767746 9.481564 9.963869 9.170441 10.148177 29 C 6.299428 8.779788 8.778470 8.418300 9.386523 30 C 4.984027 7.641302 7.569148 7.034649 8.002332 31 C 8.197327 10.738437 11.218642 10.596532 11.574143 32 H 7.351809 6.869627 5.485843 4.583910 3.632898 33 H 7.406729 7.254386 2.735847 4.923135 4.572844 34 H 3.017697 2.587305 4.481237 2.440354 2.839846 35 H 6.313082 2.662673 4.490376 6.026129 6.370781 36 H 3.734065 5.618583 3.033870 3.327351 4.060819 37 H 2.444776 6.687322 8.098560 5.282318 6.154100 38 H 4.431794 8.054439 9.373159 7.234161 8.165294 39 H 6.775813 9.898844 11.087525 9.497672 10.454934 40 H 7.123167 9.272798 8.919007 9.030480 9.980814 41 H 4.918317 7.248872 6.647729 6.580813 7.521122 42 H 5.268346 6.497233 2.224436 3.351889 3.512466 43 H 4.667071 6.968247 3.799081 2.601767 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630796 6.149638 0.000000 10 N 15.700088 14.237181 13.664709 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197962 1.339657 7.201552 14.603340 13 C 3.608974 2.433222 1.453643 4.891521 12.322275 14 C 4.483403 2.890712 2.442641 3.774998 11.368310 15 C 4.966191 3.797465 3.315754 3.605301 10.973516 16 C 5.589401 4.292463 4.233203 4.026338 11.131478 17 C 6.173290 5.240939 5.159070 4.839082 11.392788 18 C 6.439105 5.905152 5.525945 5.124987 11.274077 19 C 5.693689 5.403462 4.756964 5.071809 11.463963 20 C 4.805057 4.318280 3.555082 4.523854 11.465628 21 C 5.794076 4.354066 3.769415 2.409212 9.945401 22 C 7.091318 5.402403 5.044857 1.299078 8.870277 23 C 9.187360 7.247056 7.169024 2.303136 7.766413 24 C 9.310730 7.570254 7.251713 1.377638 6.860399 25 C 10.641960 8.983435 8.579010 2.458567 5.385952 26 C 11.818002 10.044658 9.751694 3.743064 4.826412 27 C 13.053038 11.344691 10.983428 4.878416 3.505828 28 C 13.233966 11.694341 11.182582 5.072164 2.591219 29 C 12.203711 10.805771 10.184407 4.219818 3.506383 30 C 10.876510 9.433843 8.845792 2.835659 4.827577 31 C 14.593098 13.098944 12.550486 6.472189 1.157498 32 H 2.150424 2.099996 3.132905 8.590079 16.197464 33 H 2.149049 3.226985 2.129020 7.346411 14.521552 34 H 5.902286 4.281505 4.497597 4.105138 11.208052 35 H 7.472422 6.986929 6.609106 5.580745 11.050818 36 H 6.048109 4.897399 4.045266 2.566005 9.703499 37 H 10.040378 8.016913 8.055380 3.346183 7.734631 38 H 11.857684 9.960252 9.809187 4.102894 5.626935 39 H 13.960910 12.182278 11.890212 5.843238 3.488146 40 H 12.523120 11.279122 10.552437 4.848434 3.489157 41 H 10.101784 8.806678 8.111398 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953974 12.122452 43 H 4.151281 2.777997 2.083207 5.076902 12.376347 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722391 4.145095 2.695377 1.567214 0.000000 16 C 5.119122 5.058561 3.898470 2.589744 1.478807 17 C 5.840249 5.742634 4.984930 3.820047 2.449963 18 C 6.404642 5.876230 5.301486 4.368021 2.816773 19 C 5.879507 4.964885 4.502340 3.883117 2.436574 20 C 4.945186 3.923187 3.175611 2.672041 1.469110 21 C 5.501305 4.801014 2.594303 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687445 23 C 8.502749 8.397950 6.064487 4.789597 4.902268 24 C 8.809126 8.383294 6.024076 4.833443 4.741527 25 C 10.211660 9.655738 7.300494 6.185182 5.973803 26 C 11.292597 10.882781 8.498287 7.339367 7.182929 27 C 12.585344 12.073096 9.696023 8.585196 8.356590 28 C 12.903630 12.176261 9.858069 8.844194 8.509074 29 C 11.978363 11.101003 8.854028 7.920751 7.523656 30 C 10.614374 9.797961 7.527575 6.552805 6.198304 31 C 14.300185 13.511618 11.214438 10.236634 9.864591 32 H 1.080583 3.137030 4.464561 4.892513 5.502621 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195899 5.483396 4.174778 2.766819 2.218762 35 H 7.461614 6.923779 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751060 2.175347 2.208846 37 H 9.267810 9.315376 7.002112 5.728809 5.881813 38 H 11.217756 11.003844 8.617472 7.404306 7.351750 39 H 13.433023 13.014275 10.620004 9.482268 9.289081 40 H 12.408877 11.374639 9.222755 8.393193 7.925096 41 H 9.943202 8.982215 6.796804 5.918972 5.502709 42 H 4.148554 2.668222 1.085169 2.174632 2.906550 43 H 3.892870 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724303 2.345947 1.333049 0.000000 21 C 2.639133 3.742174 4.081578 3.659908 2.647777 22 C 3.118960 4.178456 4.709146 4.631644 3.880467 23 C 4.785135 5.668898 6.416718 6.694777 6.158039 24 C 4.863301 5.629827 6.078366 6.235076 5.775621 25 C 6.109127 6.701960 6.964732 7.140283 6.829933 26 C 7.157683 7.722934 8.095696 8.395576 8.120347 27 C 8.362797 8.826809 9.066963 9.361571 9.176818 28 C 8.660488 9.039370 9.057520 9.244947 9.132610 29 C 7.824123 8.191372 8.068037 8.127033 8.012959 30 C 6.522364 6.990557 6.963771 6.999159 6.783699 31 C 10.020141 10.327396 10.262202 10.451519 10.408340 32 H 5.667128 6.319764 7.009598 6.635771 5.801751 33 H 5.513836 6.104638 5.988972 4.901061 3.914421 34 H 1.081343 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088618 2.160071 3.324147 36 H 3.478051 4.396280 4.401357 3.723680 2.718982 37 H 5.620594 6.454106 7.289139 7.668456 7.171270 38 H 7.193174 7.819299 8.373691 8.754124 8.428559 39 H 9.210360 9.666779 9.977679 10.339366 10.163854 40 H 8.327832 8.616853 8.316791 8.281049 8.233423 41 H 5.995799 6.453139 6.283369 6.169555 5.937896 42 H 4.304062 5.235826 5.257135 4.249769 2.949832 43 H 4.681012 5.871122 6.284428 5.534263 4.205248 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102786 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478225 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484392 1.398604 31 C 8.822805 7.722940 6.621679 5.702906 4.228454 32 H 6.332617 7.343035 9.050654 9.479271 10.912339 33 H 5.011421 6.459032 8.787383 8.609849 9.786639 34 H 2.953465 3.075171 4.323897 4.700219 6.035524 35 H 4.926034 5.369075 6.841650 6.419976 7.126858 36 H 1.084759 2.125343 4.475127 3.907342 4.938968 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725780 4.038933 2.673717 2.143445 42 H 2.760063 4.148674 6.475674 6.206998 7.351046 43 H 3.057450 4.072794 6.035221 6.085987 7.359070 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926717 13.248396 13.644700 12.777358 11.402822 33 H 11.074527 12.194881 12.175703 11.024137 9.776412 34 H 6.941757 8.218858 8.687006 7.990269 6.669769 35 H 8.193512 9.051900 8.975002 8.017379 7.039102 36 H 6.269784 7.328704 7.303790 6.204602 4.915555 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631307 9.739462 9.746858 8.640155 7.374346 43 H 8.484756 9.690251 9.914102 8.977522 7.664047 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462529 4.166214 0.000000 34 H 10.077468 5.610838 6.084721 0.000000 35 H 10.094062 8.033235 6.981921 4.187722 0.000000 36 H 8.617841 6.902243 4.883700 3.962509 5.179999 37 H 6.628637 9.736494 9.759989 5.033674 7.658886 38 H 4.579181 11.773216 11.295934 6.817615 8.522585 39 H 2.673493 14.053227 13.177076 8.986817 9.937778 40 H 2.673744 13.256423 11.197354 8.613150 8.210482 41 H 4.593721 10.783830 8.886302 6.289757 6.408385 42 H 11.049296 5.198523 2.576442 4.789094 6.246649 43 H 11.269329 4.796670 3.546155 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545658 0.000000 38 H 6.633195 2.243272 0.000000 39 H 8.332293 4.693942 2.450941 0.000000 40 H 6.513257 6.336644 4.950816 4.297747 0.000000 41 H 4.096866 4.789743 4.289799 4.949459 2.475536 42 H 2.495791 7.477377 8.881633 10.716328 8.886710 43 H 3.193492 6.906268 8.548524 10.574677 9.391834 41 42 43 41 H 0.000000 42 H 6.536006 0.000000 43 H 7.008077 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200921 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3201117870 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000043 -0.000039 0.000024 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2098. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2320. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2000 1916. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001028 0.000000190 -0.000000469 2 9 0.000000633 0.000001951 -0.000000486 3 9 0.000001421 -0.000000136 0.000000649 4 8 -0.000000464 -0.000000059 -0.000000128 5 1 -0.000000454 0.000000084 -0.000000233 6 7 0.000000835 -0.000000254 0.000000623 7 7 -0.000000013 -0.000000226 0.000000084 8 7 0.000000504 -0.000000504 0.000000386 9 7 -0.000000190 -0.000000194 0.000000004 10 7 -0.000000672 -0.000000383 0.000000164 11 6 0.000000387 0.000000076 0.000000033 12 6 0.000000863 -0.000000368 0.000000424 13 6 0.000000224 -0.000000734 0.000000377 14 6 0.000000184 -0.000000041 0.000000160 15 6 0.000000359 0.000000066 0.000000092 16 6 0.000000405 0.000000909 -0.000000221 17 6 0.000000754 0.000001355 -0.000000142 18 6 0.000001316 0.000001305 0.000000112 19 6 0.000001470 0.000000812 0.000000411 20 6 0.000001150 0.000000235 0.000000465 21 6 0.000000028 -0.000000211 0.000000012 22 6 -0.000000328 -0.000000205 -0.000000152 23 6 -0.000001259 0.000000024 -0.000000561 24 6 -0.000000731 -0.000000146 -0.000000278 25 6 -0.000000721 -0.000000211 -0.000000249 26 6 -0.000001218 -0.000000098 -0.000000461 27 6 -0.000001169 -0.000000190 -0.000000464 28 6 -0.000000633 -0.000000295 -0.000000154 29 6 -0.000000199 -0.000000490 0.000000088 30 6 -0.000000212 -0.000000312 0.000000072 31 6 -0.000000582 -0.000000594 -0.000000408 32 1 0.000000152 0.000000239 0.000000010 33 1 0.000001272 -0.000000753 0.000000852 34 1 -0.000000110 0.000000983 -0.000000411 35 1 0.000001539 0.000001554 0.000000062 36 1 0.000000373 -0.000000572 0.000000395 37 1 -0.000001591 0.000000212 -0.000000785 38 1 -0.000001544 0.000000071 -0.000000722 39 1 -0.000001500 -0.000000075 -0.000000656 40 1 0.000000179 -0.000000607 0.000000311 41 1 0.000000122 -0.000000473 0.000000242 42 1 0.000000629 -0.000000884 0.000000615 43 1 -0.000000183 -0.000001052 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 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 0.000000279 RMS 0.000000034 Search for a local minimum. Step number 143 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -6.73D-11 DEPred=-5.69D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.40803999D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69485 0.30515 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 0.00000 -0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 0.00000 1.94635 A29 2.08083 0.00000 -0.00000 0.00000 0.00000 2.08083 A30 2.10300 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 -0.00000 0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11431 0.00000 -0.00000 0.00000 0.00000 2.11431 A43 2.10718 0.00000 0.00000 -0.00000 0.00000 2.10718 A44 2.18920 0.00000 -0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 -0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 -0.00000 0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 -0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 0.00000 2.12028 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 -0.00000 0.00000 0.00000 3.14186 D1 0.00933 -0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00001 0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 -0.00001 -0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00001 -0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00001 -0.00001 2.95564 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 -0.00000 0.00000 0.00000 -3.12968 D19 0.00972 0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 -0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 -0.00000 -0.00000 0.00000 0.00000 -3.02772 D22 1.18529 -0.00000 -0.00000 0.00000 0.00000 1.18529 D23 2.25165 0.00000 -0.00000 0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 -0.00000 0.00000 -0.00000 0.09529 D25 -1.97488 -0.00000 -0.00000 0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 0.00000 0.00000 -0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 -0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35165 -0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 -0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 0.00000 0.00000 -0.92431 D37 2.85794 0.00000 -0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 0.00000 -0.00001 -0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45078 -0.00000 0.00000 -0.00001 -0.00001 2.45077 D42 -0.07442 -0.00000 -0.00000 -0.00001 -0.00001 -0.07442 D43 0.10018 0.00000 -0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 0.00000 0.00000 -2.36108 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 -0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 -0.00000 0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 0.00000 0.00000 -0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 0.00000 -0.00000 -2.51650 D56 0.49314 0.00000 -0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31373 -0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 -0.00000 0.00000 0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 -0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 -0.00000 0.00000 0.00000 2.69314 D73 2.76420 0.00000 0.00000 -0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09330 -0.00000 0.00001 -0.00003 -0.00003 -0.09333 D76 3.02136 -0.00000 0.00001 -0.00003 -0.00002 3.02134 D77 1.24517 -0.00000 0.00001 -0.00003 -0.00002 1.24514 D78 -1.92335 -0.00000 0.00001 -0.00003 -0.00002 -1.92338 D79 -2.68963 -0.00000 0.00001 -0.00003 -0.00002 -2.68966 D80 0.42503 -0.00000 0.00001 -0.00003 -0.00002 0.42501 D81 0.00549 0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14029 D84 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13930 0.00000 0.00002 0.00001 0.00003 -3.13927 D86 0.00229 0.00000 0.00002 0.00001 0.00003 0.00232 D87 0.00175 0.00000 0.00002 0.00001 0.00003 0.00178 D88 -3.13985 0.00000 0.00002 0.00001 0.00003 -3.13981 D89 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14106 D93 -3.14153 0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00005 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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=-9.423263D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728845 5.277926 7.316785 2 9 0 -1.125662 7.880344 3.771382 3 9 0 3.832383 9.717969 3.954486 4 8 0 3.138738 5.678174 4.877464 5 1 0 3.377154 5.429820 3.958301 6 7 0 5.322732 7.403088 0.970477 7 7 0 4.498312 5.999970 2.520849 8 7 0 4.998403 7.112419 3.111059 9 7 0 2.015992 7.547900 8.471432 10 7 0 -0.444577 9.372471 15.439490 11 6 0 4.713127 6.224590 1.238919 12 6 0 5.480126 7.934845 2.169657 13 6 0 4.933349 7.261382 4.555585 14 6 0 3.529278 6.988478 5.058572 15 6 0 2.380155 8.045002 4.919174 16 6 0 1.043551 7.521106 4.564361 17 6 0 0.089443 8.349184 4.105277 18 6 0 0.282158 9.779916 4.196197 19 6 0 1.557743 10.217362 4.183384 20 6 0 2.589055 9.396523 4.382483 21 6 0 3.037550 7.616455 6.290602 22 6 0 2.288296 6.928971 7.362206 23 6 0 1.086617 5.483345 8.893704 24 6 0 1.331609 6.744125 9.356561 25 6 0 0.942203 7.293462 10.668428 26 6 0 0.248479 6.521585 11.607210 27 6 0 -0.110330 7.050890 12.833848 28 6 0 0.222758 8.373319 13.143674 29 6 0 0.915578 9.154616 12.215015 30 6 0 1.269272 8.614603 10.990462 31 6 0 -0.146574 8.926238 14.413882 32 1 0 4.420042 5.514106 0.479331 33 1 0 5.925484 8.891622 2.398541 34 1 0 0.837033 6.467204 4.690625 35 1 0 -0.579571 10.399898 4.437308 36 1 0 3.644162 8.421687 6.691008 37 1 0 0.575980 4.668838 9.384838 38 1 0 -0.017306 5.494939 11.384298 39 1 0 -0.647533 6.444870 13.553989 40 1 0 1.173560 10.179496 12.455440 41 1 0 1.805849 9.213420 10.265648 42 1 0 5.276793 8.258750 4.810330 43 1 0 5.594745 6.525086 5.018719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243155 0.000000 3 F 5.953478 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744249 5.129850 4.312246 0.981520 0.000000 6 N 7.596575 7.046604 4.060064 4.796843 4.075065 7 N 5.585006 6.060423 4.040086 2.739640 1.910062 8 N 5.634137 6.207247 2.976552 2.938640 2.485440 9 N 2.562897 5.663125 5.330223 4.203931 5.167917 10 N 9.352401 11.782830 12.260387 11.749229 12.726658 11 C 6.836853 6.576195 4.511508 4.002035 3.132335 12 C 6.901033 6.797421 3.013337 4.231653 3.727854 13 C 4.671956 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911289 2.959898 1.379209 1.913936 15 C 3.718797 3.692600 2.416279 2.485773 2.959132 16 C 3.616258 2.337382 3.602184 2.807889 3.191628 17 C 4.736459 1.344537 3.988221 4.126593 4.399242 18 C 5.665587 2.402249 3.558983 5.044647 5.344055 19 C 5.851966 3.582187 2.340037 4.856493 5.126546 20 C 5.129613 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241227 2.400860 3.215016 22 C 1.743845 5.045219 4.666397 2.908898 3.875517 23 C 1.715031 6.072723 7.061667 4.514349 5.441289 24 C 2.543270 6.206723 6.654324 4.946138 5.920546 25 C 3.989323 7.224247 7.701194 6.400717 7.377530 26 C 4.705945 8.070607 9.034679 7.372545 8.335848 27 C 6.079799 9.156811 10.074788 8.703151 9.672938 28 C 6.767746 9.481620 9.963867 9.170440 10.148175 29 C 6.299427 8.779828 8.778466 8.418298 9.386521 30 C 4.984027 7.641333 7.569142 7.034647 8.002331 31 C 8.197327 10.738497 11.218641 10.596531 11.574142 32 H 7.351809 6.869608 5.485846 4.583910 3.632899 33 H 7.406733 7.254381 2.735852 4.923136 4.572845 34 H 3.017685 2.587305 4.481237 2.440353 2.839838 35 H 6.313063 2.662672 4.490376 6.026129 6.370776 36 H 3.734068 5.618584 3.033863 3.327350 4.060818 37 H 2.444776 6.687319 8.098555 5.282320 6.154101 38 H 4.431794 8.054508 9.373163 7.234160 8.165294 39 H 6.775813 9.898919 11.087528 9.497671 10.454934 40 H 7.123167 9.272830 8.919000 9.030478 9.980812 41 H 4.918316 7.248886 6.647719 6.580812 7.521120 42 H 5.268355 6.497233 2.224435 3.351889 3.512467 43 H 4.667086 6.968245 3.799080 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630795 6.149636 0.000000 10 N 15.700085 14.237177 13.664703 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603334 13 C 3.608974 2.433222 1.453643 4.891515 12.322264 14 C 4.483402 2.890711 2.442641 3.774997 11.368308 15 C 4.966187 3.797461 3.315752 3.605311 10.973530 16 C 5.589393 4.292455 4.233198 4.026359 11.131511 17 C 6.173279 5.240930 5.159065 4.839107 11.392835 18 C 6.439097 5.905145 5.525942 5.125009 11.274121 19 C 5.693685 5.403459 4.756963 5.071822 11.463990 20 C 4.805055 4.318277 3.555082 4.523861 11.465641 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247058 7.169027 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860399 25 C 10.641959 8.983433 8.579007 2.458567 5.385952 26 C 11.818002 10.044656 9.751690 3.743064 4.826412 27 C 13.053037 11.344689 10.983422 4.878416 3.505829 28 C 13.233963 11.694338 11.182576 5.072164 2.591219 29 C 12.203708 10.805769 10.184402 4.219818 3.506383 30 C 10.876507 9.433841 8.845788 2.835659 4.827577 31 C 14.593095 13.098941 12.550480 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197465 33 H 2.149049 3.226986 2.129020 7.346408 14.521544 34 H 5.902277 4.281495 4.497592 4.105161 11.208086 35 H 7.472413 6.986921 6.609103 5.580770 11.050875 36 H 6.048108 4.897398 4.045267 2.565999 9.703491 37 H 10.040380 8.016916 8.055384 3.346183 7.734632 38 H 11.857685 9.960250 9.809183 4.102894 5.626936 39 H 13.960910 12.182275 11.890206 5.843238 3.488146 40 H 12.523116 11.279118 10.552433 4.848434 3.489157 41 H 10.101780 8.806675 8.111396 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953968 12.122438 43 H 4.151282 2.777997 2.083207 5.076893 12.376328 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722386 4.145093 2.695377 1.567214 0.000000 16 C 5.119111 5.058556 3.898469 2.589745 1.478807 17 C 5.840236 5.742627 4.984929 3.820047 2.449963 18 C 6.404633 5.876225 5.301486 4.368021 2.816773 19 C 5.879502 4.964883 4.502340 3.883117 2.436574 20 C 4.945183 3.923186 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397952 6.064491 4.789599 4.902267 24 C 8.809126 8.383293 6.024073 4.833443 4.741534 25 C 10.211660 9.655735 7.300488 6.185181 5.973813 26 C 11.292597 10.882778 8.498278 7.339366 7.182944 27 C 12.585344 12.073092 9.696012 8.585195 8.356605 28 C 12.903629 12.176256 9.858060 8.844192 8.509087 29 C 11.978360 11.100998 8.854021 7.920749 7.523665 30 C 10.614372 9.797957 7.527570 6.552804 6.198310 31 C 14.300183 13.511612 11.214428 10.236632 9.864605 32 H 1.080583 3.137030 4.464561 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195887 5.483390 4.174777 2.766820 2.218762 35 H 7.461604 6.923774 6.344805 5.376467 3.812834 36 H 5.974545 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002117 5.728811 5.881810 38 H 11.217758 11.003841 8.617461 7.404305 7.351767 39 H 13.433024 13.014271 10.619991 9.482266 9.289099 40 H 12.408874 11.374634 9.222750 8.393191 7.925102 41 H 9.943199 8.982212 6.796803 5.918971 5.502710 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639135 3.742175 4.081578 3.659906 2.647775 22 C 3.118966 4.178462 4.709149 4.631645 3.880466 23 C 4.785138 5.668900 6.416716 6.694774 6.158036 24 C 4.863318 5.629847 6.078382 6.235084 5.775625 25 C 6.109151 6.701992 6.964760 7.140300 6.829941 26 C 7.157717 7.722980 8.095738 8.395602 8.120361 27 C 8.362832 8.826858 9.067008 9.361599 9.176832 28 C 8.660518 9.039412 9.057559 9.244970 9.132622 29 C 7.824145 8.191402 8.068064 8.127048 8.012965 30 C 6.522382 6.990581 6.963791 6.999169 6.783703 31 C 10.020173 10.327440 10.262244 10.451545 10.408353 32 H 5.667116 6.319750 7.009587 6.635765 5.801747 33 H 5.513833 6.104634 5.988970 4.901062 3.914423 34 H 1.081342 2.107931 3.395055 3.852324 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478052 4.396281 4.401356 3.723677 2.718978 37 H 5.620592 6.454102 7.289131 7.668448 7.171265 38 H 7.193213 7.819351 8.373738 8.754154 8.428576 39 H 9.210400 9.666835 9.977731 10.339399 10.163872 40 H 8.327849 8.616877 8.316811 8.281059 8.233426 41 H 5.995807 6.453148 6.283374 6.169554 5.937893 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332615 7.343034 9.050654 9.479271 10.912340 33 H 5.011422 6.459032 8.787385 8.609847 9.786635 34 H 2.953469 3.075180 4.323904 4.700239 6.035552 35 H 4.926035 5.369080 6.841647 6.419995 7.126892 36 H 1.084759 2.125342 4.475127 3.907338 4.938962 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475677 6.206995 7.351038 43 H 3.057452 4.072794 6.035226 6.085982 7.359059 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248398 13.644701 12.777357 11.402820 33 H 11.074522 12.194875 12.175697 11.024132 9.776408 34 H 6.941794 8.218896 8.687038 7.990293 6.669790 35 H 8.193563 9.051957 8.975052 8.017414 7.039128 36 H 6.269776 7.328696 7.303783 6.204596 4.915550 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631296 9.739449 9.746847 8.640147 7.374340 43 H 8.484738 9.690231 9.914085 8.977511 7.664040 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462522 4.166214 0.000000 34 H 10.077502 5.610824 6.084717 0.000000 35 H 10.094116 8.033222 6.981920 4.187721 0.000000 36 H 8.617833 6.902242 4.883701 3.962512 5.179999 37 H 6.628637 9.736495 9.759992 5.033676 7.658876 38 H 4.579181 11.773220 11.295930 6.817657 8.522642 39 H 2.673493 14.053231 13.177069 8.986859 9.937843 40 H 2.673744 13.256420 11.197348 8.613170 8.210510 41 H 4.593721 10.783827 8.886299 6.289768 6.408393 42 H 11.049284 5.198523 2.576441 4.789095 6.246652 43 H 11.269310 4.796671 3.546155 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633187 2.243273 0.000000 39 H 8.332284 4.693942 2.450941 0.000000 40 H 6.513251 6.336644 4.950816 4.297747 0.000000 41 H 4.096863 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477382 8.881621 10.716313 8.886703 43 H 3.193496 6.906276 8.548503 10.574653 9.391826 41 42 43 41 H 0.000000 42 H 6.536004 0.000000 43 H 7.008076 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200914 0.0637571 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3197435016 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000036 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 436. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3322 3215. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 436. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2361 1515. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000986 -0.000000061 -0.000000518 2 9 0.000000716 0.000001977 -0.000000421 3 9 0.000001352 -0.000000160 0.000000628 4 8 -0.000000495 -0.000000038 -0.000000212 5 1 -0.000000422 0.000000050 -0.000000214 6 7 0.000000918 -0.000000093 0.000000259 7 7 0.000000157 0.000000083 0.000000147 8 7 0.000000358 -0.000000568 0.000000255 9 7 -0.000000480 -0.000000222 0.000000073 10 7 -0.000000630 -0.000000500 -0.000000088 11 6 0.000000220 -0.000000183 0.000000269 12 6 0.000000826 -0.000000548 0.000000915 13 6 0.000000303 -0.000000698 0.000000236 14 6 0.000000099 -0.000000285 0.000000068 15 6 0.000000647 0.000000279 0.000000197 16 6 0.000000246 0.000000861 -0.000000211 17 6 0.000000591 0.000001386 -0.000000246 18 6 0.000001459 0.000001350 0.000000110 19 6 0.000001465 0.000000589 0.000000418 20 6 0.000001074 0.000000475 0.000000316 21 6 0.000000168 -0.000000189 0.000000066 22 6 -0.000000393 -0.000000123 0.000000051 23 6 -0.000001135 0.000000146 -0.000000506 24 6 -0.000000646 -0.000000052 -0.000000406 25 6 -0.000000724 -0.000000221 -0.000000272 26 6 -0.000001166 -0.000000059 -0.000000526 27 6 -0.000001194 -0.000000208 -0.000000508 28 6 -0.000000666 -0.000000343 -0.000000170 29 6 -0.000000145 -0.000000464 0.000000044 30 6 -0.000000208 -0.000000400 0.000000054 31 6 -0.000000638 -0.000000419 -0.000000071 32 1 0.000000163 0.000000257 -0.000000080 33 1 0.000001262 -0.000000710 0.000000800 34 1 -0.000000109 0.000000902 -0.000000403 35 1 0.000001546 0.000001583 0.000000110 36 1 0.000000393 -0.000000550 0.000000417 37 1 -0.000001568 0.000000201 -0.000000805 38 1 -0.000001612 0.000000096 -0.000000739 39 1 -0.000001576 -0.000000058 -0.000000664 40 1 0.000000227 -0.000000620 0.000000346 41 1 0.000000174 -0.000000500 0.000000286 42 1 0.000000597 -0.000000921 0.000000632 43 1 -0.000000164 -0.000001042 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 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 0.000000281 RMS 0.000000061 Search for a local minimum. Step number 144 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -2.23D-11 DEPred=-9.42D-12 R= 2.36D+00 Trust test= 2.36D+00 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-8.19392528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21958 0.78042 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 -0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 0.00000 -0.00000 0.00000 2.96161 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 -0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 -0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 0.00000 2.06208 A39 2.17257 0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 0.00000 2.05395 A42 2.11431 0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 0.00000 -0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 0.00000 -0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 0.00000 2.08862 A60 2.07429 0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 -0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 -0.00000 0.00000 -0.00000 0.00934 D2 3.12548 0.00000 -0.00000 0.00000 -0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 0.00000 -0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 -0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 0.00000 -0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 0.00000 0.00000 -0.87137 D21 -3.02772 0.00000 -0.00000 0.00000 0.00000 -3.02772 D22 1.18529 -0.00000 -0.00000 0.00000 0.00000 1.18529 D23 2.25164 -0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 0.00000 -0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 -0.00000 0.00000 0.00156 D29 -3.14051 0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03862 D40 -2.56382 0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00000 0.00000 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 -0.00000 0.00000 -0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 0.00000 -0.00000 0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 -0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 -0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 -0.00000 0.00000 2.31372 D62 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 -0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 -0.00000 0.00000 0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09333 0.00000 0.00002 -0.00001 0.00001 -0.09332 D76 3.02134 0.00000 0.00002 -0.00001 0.00001 3.02134 D77 1.24514 -0.00000 0.00002 -0.00001 0.00001 1.24515 D78 -1.92338 0.00000 0.00002 -0.00001 0.00001 -1.92337 D79 -2.68966 -0.00000 0.00002 -0.00001 0.00001 -2.68965 D80 0.42501 0.00000 0.00002 -0.00001 0.00001 0.42502 D81 0.00550 0.00000 -0.00000 0.00000 -0.00000 0.00549 D82 -3.13558 -0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14029 0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13927 -0.00000 -0.00003 -0.00000 -0.00003 -3.13929 D86 0.00232 -0.00000 -0.00003 -0.00000 -0.00003 0.00229 D87 0.00178 -0.00000 -0.00003 -0.00000 -0.00003 0.00176 D88 -3.13981 -0.00000 -0.00003 0.00000 -0.00003 -3.13984 D89 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D93 -3.14153 -0.00000 0.00000 -0.00000 0.00000 -3.14153 D94 0.00005 -0.00000 0.00000 -0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 -0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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 0.000014 0.000004 NO Predicted change in Energy=-2.526167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728865 5.277921 7.316792 2 9 0 -1.125666 7.880337 3.771397 3 9 0 3.832377 9.717969 3.954480 4 8 0 3.138743 5.678174 4.877464 5 1 0 3.377157 5.429820 3.958301 6 7 0 5.322726 7.403089 0.970473 7 7 0 4.498311 5.999971 2.520847 8 7 0 4.998402 7.112422 3.111055 9 7 0 2.015994 7.547901 8.471431 10 7 0 -0.444589 9.372475 15.439484 11 6 0 4.713123 6.224591 1.238916 12 6 0 5.480122 7.934848 2.169652 13 6 0 4.933350 7.261386 4.555581 14 6 0 3.529281 6.988479 5.058571 15 6 0 2.380156 8.045002 4.919176 16 6 0 1.043551 7.521103 4.564368 17 6 0 0.089440 8.349179 4.105288 18 6 0 0.282153 9.779911 4.196206 19 6 0 1.557738 10.217359 4.183387 20 6 0 2.589052 9.396522 4.382483 21 6 0 3.037555 7.616455 6.290602 22 6 0 2.288304 6.928970 7.362208 23 6 0 1.086633 5.483341 8.893710 24 6 0 1.331616 6.744124 9.356562 25 6 0 0.942204 7.293463 10.668427 26 6 0 0.248458 6.521593 11.607199 27 6 0 -0.110355 7.050899 12.833835 28 6 0 0.222752 8.373321 13.143670 29 6 0 0.915594 9.154611 12.215021 30 6 0 1.269291 8.614597 10.990470 31 6 0 -0.146583 8.926241 14.413877 32 1 0 4.420038 5.514106 0.479329 33 1 0 5.925479 8.891626 2.398534 34 1 0 0.837035 6.467201 4.690635 35 1 0 -0.579575 10.399892 4.437320 36 1 0 3.644167 8.421688 6.691006 37 1 0 0.576003 4.668831 9.384846 38 1 0 -0.017344 5.494954 11.384278 39 1 0 -0.647575 6.444885 13.553968 40 1 0 1.173590 10.179486 12.455452 41 1 0 1.805885 9.213409 10.265663 42 1 0 5.276793 8.258754 4.810324 43 1 0 5.594748 6.525091 5.018715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243161 0.000000 3 F 5.953480 5.290803 0.000000 4 O 2.845747 4.925250 4.201544 0.000000 5 H 3.744249 5.129852 4.312245 0.981520 0.000000 6 N 7.596574 7.046609 4.060062 4.796843 4.075064 7 N 5.585004 6.060426 4.040084 2.739640 1.910061 8 N 5.634135 6.207250 2.976551 2.938639 2.485439 9 N 2.562897 5.663114 5.330224 4.203932 5.167918 10 N 9.352401 11.782809 12.260389 11.749229 12.726658 11 C 6.836853 6.576201 4.511506 4.002035 3.132335 12 C 6.901031 6.797425 3.013336 4.231653 3.727854 13 C 4.671953 6.140824 2.758308 2.414702 2.476512 14 C 3.356645 4.911289 2.959899 1.379209 1.913936 15 C 3.718800 3.692600 2.416279 2.485773 2.959132 16 C 3.616262 2.337382 3.602184 2.807889 3.191629 17 C 4.736465 1.344537 3.988220 4.126593 4.399244 18 C 5.665593 2.402249 3.558983 5.044647 5.344056 19 C 5.851970 3.582187 2.340037 4.856492 5.126546 20 C 5.129616 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873237 3.241229 2.400861 3.215016 22 C 1.743846 5.045216 4.666399 2.908898 3.875517 23 C 1.715031 6.072721 7.061669 4.514348 5.441289 24 C 2.543270 6.206712 6.654326 4.946138 5.920546 25 C 3.989323 7.224231 7.701195 6.400718 7.377530 26 C 4.705945 8.070575 9.034677 7.372546 8.335848 27 C 6.079798 9.156779 10.074788 8.703151 9.672939 28 C 6.767746 9.481601 9.963869 9.170440 10.148175 29 C 6.299427 8.779823 8.778470 8.418298 9.386522 30 C 4.984027 7.641332 7.569147 7.034647 8.002331 31 C 8.197326 10.738477 11.218643 10.596531 11.574142 32 H 7.351808 6.869614 5.485843 4.583910 3.632898 33 H 7.406732 7.254385 2.735851 4.923136 4.572845 34 H 3.017689 2.587305 4.481237 2.440353 2.839840 35 H 6.313068 2.662673 4.490376 6.026129 6.370777 36 H 3.734067 5.618583 3.033866 3.327350 4.060819 37 H 2.444776 6.687320 8.098558 5.282319 6.154101 38 H 4.431794 8.054464 9.373159 7.234161 8.165294 39 H 6.775813 9.898878 11.087525 9.497671 10.454934 40 H 7.123167 9.272836 8.919007 9.030478 9.980812 41 H 4.918316 7.248901 6.647728 6.580811 7.521120 42 H 5.268352 6.497234 2.224435 3.351889 3.512467 43 H 4.667081 6.968246 3.799081 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630795 6.149637 0.000000 10 N 15.700086 14.237178 13.664705 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201551 14.603336 13 C 3.608974 2.433222 1.453643 4.891517 12.322268 14 C 4.483402 2.890711 2.442641 3.774997 11.368309 15 C 4.966188 3.797461 3.315753 3.605307 10.973525 16 C 5.589396 4.292457 4.233200 4.026351 11.131500 17 C 6.173284 5.240933 5.159067 4.839098 11.392819 18 C 6.439100 5.905147 5.525944 5.125000 11.274106 19 C 5.693687 5.403459 4.756963 5.071817 11.463981 20 C 4.805056 4.318277 3.555082 4.523859 11.465637 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247057 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251712 1.377638 6.860399 25 C 10.641960 8.983434 8.579008 2.458567 5.385952 26 C 11.818002 10.044657 9.751692 3.743064 4.826412 27 C 13.053037 11.344690 10.983425 4.878416 3.505829 28 C 13.233964 11.694339 11.182578 5.072164 2.591219 29 C 12.203709 10.805769 10.184403 4.219818 3.506383 30 C 10.876508 9.433841 8.845788 2.835659 4.827576 31 C 14.593096 13.098941 12.550482 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197464 33 H 2.149049 3.226985 2.129020 7.346410 14.521548 34 H 5.902280 4.281498 4.497594 4.105153 11.208075 35 H 7.472417 6.986924 6.609105 5.580760 11.050856 36 H 6.048108 4.897398 4.045267 2.566001 9.703493 37 H 10.040379 8.016914 8.055383 3.346183 7.734631 38 H 11.857685 9.960252 9.809186 4.102894 5.626935 39 H 13.960910 12.182276 11.890210 5.843237 3.488146 40 H 12.523117 11.279118 10.552433 4.848434 3.489157 41 H 10.101782 8.806675 8.111395 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953970 12.122443 43 H 4.151282 2.777998 2.083207 5.076896 12.376333 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722387 4.145094 2.695377 1.567214 0.000000 16 C 5.119115 5.058558 3.898470 2.589745 1.478807 17 C 5.840240 5.742631 4.984930 3.820047 2.449963 18 C 6.404636 5.876228 5.301486 4.368021 2.816773 19 C 5.879504 4.964885 4.502340 3.883117 2.436574 20 C 4.945183 3.923187 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687446 23 C 8.502749 8.397951 6.064490 4.789599 4.902267 24 C 8.809126 8.383294 6.024075 4.833443 4.741531 25 C 10.211660 9.655737 7.300491 6.185181 5.973810 26 C 11.292597 10.882780 8.498284 7.339367 7.182935 27 C 12.585344 12.073094 9.696018 8.585195 8.356597 28 C 12.903629 12.176258 9.858063 8.844193 8.509082 29 C 11.978361 11.100999 8.854021 7.920749 7.523665 30 C 10.614373 9.797958 7.527570 6.552804 6.198312 31 C 14.300184 13.511614 11.214431 10.236633 9.864600 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054569 4.431672 34 H 5.195891 5.483393 4.174777 2.766820 2.218762 35 H 7.461607 6.923777 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267811 9.315378 7.002115 5.728810 5.881811 38 H 11.217757 11.003843 8.617469 7.404306 7.351755 39 H 13.433024 13.014274 10.619999 9.482267 9.289088 40 H 12.408875 11.374635 9.222748 8.393192 7.925105 41 H 9.943200 8.982212 6.796799 5.918971 5.502716 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639134 3.742174 4.081578 3.659906 2.647775 22 C 3.118964 4.178459 4.709148 4.631644 3.880467 23 C 4.785136 5.668898 6.416716 6.694774 6.158037 24 C 4.863312 5.629839 6.078376 6.235080 5.775624 25 C 6.109143 6.701980 6.964749 7.140293 6.829938 26 C 7.157699 7.722955 8.095714 8.395587 8.120352 27 C 8.362815 8.826833 9.066984 9.361584 9.176824 28 C 8.660508 9.039397 9.057546 9.244962 9.132618 29 C 7.824143 8.191400 8.068063 8.127049 8.012967 30 C 6.522382 6.990581 6.963793 6.999173 6.783706 31 C 10.020162 10.327425 10.262230 10.451536 10.408349 32 H 5.667119 6.319754 7.009590 6.635766 5.801747 33 H 5.513836 6.104638 5.988973 4.901064 3.914424 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396280 4.401356 3.723677 2.718980 37 H 5.620593 6.454103 7.289134 7.668451 7.171267 38 H 7.193188 7.819317 8.373705 8.754132 8.428563 39 H 9.210378 9.666803 9.977700 10.339378 10.163861 40 H 8.327852 8.616882 8.316819 8.281067 8.233432 41 H 5.995817 6.453162 6.283390 6.169568 5.937903 42 H 4.304063 5.235826 5.257136 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332616 7.343034 9.050654 9.479270 10.912339 33 H 5.011422 6.459033 8.787385 8.609848 9.786637 34 H 2.953467 3.075177 4.323901 4.700232 6.035542 35 H 4.926034 5.369077 6.841646 6.419986 7.126879 36 H 1.084759 2.125343 4.475127 3.907339 4.938964 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475677 6.206996 7.351041 43 H 3.057451 4.072794 6.035224 6.085984 7.359063 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248396 13.644700 12.777358 11.402821 33 H 11.074526 12.194878 12.175700 11.024133 9.776409 34 H 6.941775 8.218879 8.687027 7.990290 6.669788 35 H 8.193534 9.051927 8.975034 8.017411 7.039130 36 H 6.269780 7.328700 7.303785 6.204597 4.915550 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631302 9.739456 9.746851 8.640148 7.374340 43 H 8.484748 9.690242 9.914091 8.977510 7.664038 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462525 4.166214 0.000000 34 H 10.077491 5.610828 6.084720 0.000000 35 H 10.094098 8.033227 6.981922 4.187721 0.000000 36 H 8.617835 6.902242 4.883702 3.962511 5.179999 37 H 6.628637 9.736494 9.759991 5.033676 7.658879 38 H 4.579181 11.773217 11.295934 6.817631 8.522602 39 H 2.673493 14.053228 13.177074 8.986837 9.937805 40 H 2.673744 13.256422 11.197349 8.613172 8.210518 41 H 4.593721 10.783829 8.886299 6.289775 6.408412 42 H 11.049288 5.198523 2.576441 4.789095 6.246651 43 H 11.269316 4.796671 3.546155 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633192 2.243272 0.000000 39 H 8.332289 4.693942 2.450941 0.000000 40 H 6.513251 6.336644 4.950816 4.297747 0.000000 41 H 4.096861 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477380 8.881630 10.716322 8.886702 43 H 3.193495 6.906273 8.548519 10.574667 9.391821 41 42 43 41 H 0.000000 42 H 6.535999 0.000000 43 H 7.008067 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200916 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3198784948 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000024 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 54. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2330 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 54. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1872 38. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001051 0.000000172 -0.000000517 2 9 0.000000566 0.000001921 -0.000000492 3 9 0.000001356 -0.000000122 0.000000661 4 8 -0.000000462 -0.000000036 -0.000000205 5 1 -0.000000427 0.000000050 -0.000000204 6 7 0.000000869 -0.000000219 0.000000511 7 7 0.000000004 -0.000000204 0.000000063 8 7 0.000000443 -0.000000433 0.000000414 9 7 -0.000000155 -0.000000232 -0.000000055 10 7 -0.000000608 -0.000000498 -0.000000054 11 6 0.000000363 0.000000046 0.000000120 12 6 0.000000873 -0.000000498 0.000000487 13 6 0.000000198 -0.000000698 0.000000407 14 6 0.000000024 -0.000000156 0.000000148 15 6 0.000000442 0.000000230 0.000000121 16 6 0.000000366 0.000000919 -0.000000170 17 6 0.000000842 0.000001330 -0.000000172 18 6 0.000001290 0.000001283 0.000000075 19 6 0.000001536 0.000000809 0.000000382 20 6 0.000001152 0.000000199 0.000000460 21 6 0.000000111 -0.000000234 0.000000147 22 6 -0.000000332 -0.000000156 -0.000000155 23 6 -0.000001201 0.000000067 -0.000000594 24 6 -0.000000757 -0.000000138 -0.000000249 25 6 -0.000000721 -0.000000180 -0.000000243 26 6 -0.000001147 -0.000000104 -0.000000457 27 6 -0.000001092 -0.000000129 -0.000000420 28 6 -0.000000669 -0.000000351 -0.000000136 29 6 -0.000000265 -0.000000467 0.000000110 30 6 -0.000000276 -0.000000349 0.000000038 31 6 -0.000000619 -0.000000468 -0.000000211 32 1 0.000000169 0.000000260 -0.000000015 33 1 0.000001251 -0.000000726 0.000000847 34 1 -0.000000105 0.000000993 -0.000000431 35 1 0.000001549 0.000001591 0.000000085 36 1 0.000000362 -0.000000581 0.000000386 37 1 -0.000001611 0.000000197 -0.000000788 38 1 -0.000001531 0.000000054 -0.000000720 39 1 -0.000001473 -0.000000085 -0.000000644 40 1 0.000000154 -0.000000615 0.000000300 41 1 0.000000099 -0.000000457 0.000000217 42 1 0.000000609 -0.000000906 0.000000614 43 1 -0.000000126 -0.000001079 0.000000340 ------------------------------------------------------------------- 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 0.000000350 RMS 0.000000060 Search for a local minimum. Step number 145 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 3.32D-11 DEPred=-2.53D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.16429244D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42806 0.57194 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 -0.00000 0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 -0.00000 -0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 -0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 -0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 0.00000 1.90778 A6 2.09494 0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 -0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 -0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 -0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 -0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 0.00000 2.12028 A59 2.08862 0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 0.00000 0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 -0.00000 0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 -0.00000 0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00000 -3.02773 D22 1.18529 0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 0.00000 -0.00000 0.00000 -0.00000 2.25165 D24 0.09529 -0.00000 -0.00000 0.00000 -0.00000 0.09529 D25 -1.97488 0.00000 -0.00000 0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 0.00000 -0.00000 0.00000 0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03862 -0.00000 -0.00000 0.00000 0.00000 -0.03862 D40 -2.56382 -0.00000 -0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 0.00000 0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 -0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 -0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 0.00000 0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 0.00000 0.00000 -2.07712 D59 -0.21352 0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 -0.00000 0.00000 0.00000 -2.56587 D61 2.31372 0.00000 -0.00000 0.00000 0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 0.00000 0.00000 3.13344 D64 -0.20372 -0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 0.00000 2.92332 D67 -2.84763 0.00000 -0.00000 0.00000 0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 -0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 -0.00000 0.00000 -0.24084 D75 -0.09332 0.00000 -0.00000 0.00001 0.00001 -0.09331 D76 3.02134 -0.00000 -0.00000 0.00001 0.00001 3.02135 D77 1.24515 0.00000 -0.00000 0.00001 0.00001 1.24516 D78 -1.92337 -0.00000 -0.00000 0.00001 0.00001 -1.92336 D79 -2.68965 0.00000 -0.00000 0.00001 0.00001 -2.68964 D80 0.42502 0.00000 -0.00000 0.00001 0.00001 0.42502 D81 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D82 -3.13558 0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14029 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13929 0.00000 0.00001 -0.00000 0.00001 -3.13928 D86 0.00229 0.00000 0.00001 -0.00000 0.00001 0.00231 D87 0.00176 0.00000 0.00002 -0.00000 0.00001 0.00177 D88 -3.13984 0.00000 0.00002 -0.00000 0.00001 -3.13983 D89 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14106 D93 -3.14153 0.00000 -0.00000 0.00000 -0.00000 -3.14153 D94 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 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 0.000070 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.711857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728873 5.277918 7.316793 2 9 0 -1.125666 7.880352 3.771412 3 9 0 3.832383 9.717966 3.954479 4 8 0 3.138739 5.678173 4.877461 5 1 0 3.377152 5.429820 3.958298 6 7 0 5.322722 7.403086 0.970469 7 7 0 4.498306 5.999968 2.520843 8 7 0 4.998400 7.112417 3.111051 9 7 0 2.015996 7.547899 8.471431 10 7 0 -0.444604 9.372478 15.439477 11 6 0 4.713117 6.224589 1.238912 12 6 0 5.480120 7.934844 2.169648 13 6 0 4.933351 7.261380 4.555577 14 6 0 3.529282 6.988476 5.058570 15 6 0 2.380160 8.045003 4.919179 16 6 0 1.043552 7.521110 4.564374 17 6 0 0.089443 8.349190 4.105299 18 6 0 0.282161 9.779921 4.196219 19 6 0 1.557747 10.217364 4.183396 20 6 0 2.589059 9.396524 4.382487 21 6 0 3.037561 7.616452 6.290603 22 6 0 2.288309 6.928968 7.362208 23 6 0 1.086640 5.483338 8.893711 24 6 0 1.331619 6.744122 9.356562 25 6 0 0.942204 7.293462 10.668425 26 6 0 0.248473 6.521587 11.607204 27 6 0 -0.110343 7.050893 12.833839 28 6 0 0.222744 8.373322 13.143665 29 6 0 0.915571 9.154618 12.215010 30 6 0 1.269272 8.614603 10.990460 31 6 0 -0.146595 8.926243 14.413870 32 1 0 4.420029 5.514105 0.479325 33 1 0 5.925479 8.891620 2.398531 34 1 0 0.837034 6.467208 4.690639 35 1 0 -0.579564 10.399904 4.437339 36 1 0 3.644175 8.421683 6.691008 37 1 0 0.576010 4.668828 9.384847 38 1 0 -0.017313 5.494941 11.384290 39 1 0 -0.647552 6.444875 13.553976 40 1 0 1.173553 10.179498 12.455435 41 1 0 1.805855 9.213418 10.265649 42 1 0 5.276796 8.258747 4.810322 43 1 0 5.594748 6.525083 5.018709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243166 0.000000 3 F 5.953482 5.290803 0.000000 4 O 2.845745 4.925250 4.201544 0.000000 5 H 3.744248 5.129855 4.312244 0.981520 0.000000 6 N 7.596573 7.046614 4.060061 4.796842 4.075063 7 N 5.585003 6.060431 4.040084 2.739640 1.910061 8 N 5.634133 6.207253 2.976550 2.938639 2.485438 9 N 2.562897 5.663104 5.330226 4.203932 5.167918 10 N 9.352401 11.782785 12.260390 11.749230 12.726659 11 C 6.836851 6.576207 4.511505 4.002034 3.132334 12 C 6.901030 6.797428 3.013335 4.231652 3.727853 13 C 4.671950 6.140825 2.758309 2.414702 2.476512 14 C 3.356644 4.911289 2.959899 1.379209 1.913936 15 C 3.718803 3.692600 2.416279 2.485773 2.959133 16 C 3.616267 2.337382 3.602184 2.807890 3.191631 17 C 4.736470 1.344537 3.988220 4.126594 4.399246 18 C 5.665597 2.402249 3.558983 5.044647 5.344058 19 C 5.851973 3.582187 2.340037 4.856492 5.126547 20 C 5.129619 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873236 3.241231 2.400861 3.215017 22 C 1.743846 5.045213 4.666401 2.908898 3.875517 23 C 1.715030 6.072719 7.061671 4.514347 5.441288 24 C 2.543270 6.206704 6.654328 4.946137 5.920545 25 C 3.989323 7.224218 7.701197 6.400718 7.377530 26 C 4.705945 8.070573 9.034681 7.372545 8.335848 27 C 6.079798 9.156772 10.074790 8.703151 9.672938 28 C 6.767746 9.481580 9.963870 9.170440 10.148176 29 C 6.299428 8.779792 8.778470 8.418299 9.386522 30 C 4.984027 7.641303 7.569147 7.034648 8.002331 31 C 8.197327 10.738454 11.218644 10.596531 11.574142 32 H 7.351808 6.869621 5.485843 4.583909 3.632898 33 H 7.406730 7.254386 2.735849 4.923135 4.572844 34 H 3.017694 2.587305 4.481237 2.440354 2.839842 35 H 6.313073 2.662673 4.490376 6.026129 6.370779 36 H 3.734066 5.618582 3.033869 3.327351 4.060819 37 H 2.444776 6.687320 8.098559 5.282318 6.154100 38 H 4.431794 8.054474 9.373164 7.234160 8.165293 39 H 6.775813 9.898877 11.087529 9.497671 10.454933 40 H 7.123167 9.272796 8.919005 9.030480 9.980813 41 H 4.918317 7.248862 6.647725 6.580813 7.521121 42 H 5.268349 6.497234 2.224436 3.351889 3.512467 43 H 4.667076 6.968247 3.799081 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630795 6.149638 0.000000 10 N 15.700087 14.237179 13.664708 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432671 12 C 1.321201 2.197962 1.339656 7.201552 14.603339 13 C 3.608974 2.433222 1.453643 4.891519 12.322272 14 C 4.483402 2.890712 2.442641 3.774998 11.368310 15 C 4.966189 3.797463 3.315753 3.605305 10.973521 16 C 5.589398 4.292460 4.233201 4.026345 11.131488 17 C 6.173288 5.240937 5.159069 4.839089 11.392801 18 C 6.439104 5.905151 5.525946 5.124992 11.274087 19 C 5.693689 5.403462 4.756965 5.071812 11.463969 20 C 4.805057 4.318279 3.555083 4.523857 11.465632 21 C 5.794076 4.354066 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187360 7.247056 7.169025 2.303136 7.766413 24 C 9.310730 7.570253 7.251712 1.377638 6.860399 25 C 10.641960 8.983434 8.579009 2.458567 5.385952 26 C 11.818002 10.044656 9.751692 3.743064 4.826412 27 C 13.053037 11.344689 10.983425 4.878416 3.505829 28 C 13.233965 11.694340 11.182580 5.072164 2.591219 29 C 12.203710 10.805771 10.184406 4.219818 3.506383 30 C 10.876509 9.433843 8.845792 2.835659 4.827577 31 C 14.593097 13.098943 12.550484 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197464 33 H 2.149049 3.226985 2.129020 7.346411 14.521551 34 H 5.902282 4.281500 4.497595 4.105147 11.208064 35 H 7.472422 6.986928 6.609107 5.580750 11.050831 36 H 6.048109 4.897399 4.045267 2.566003 9.703496 37 H 10.040378 8.016913 8.055381 3.346183 7.734631 38 H 11.857684 9.960250 9.809184 4.102893 5.626935 39 H 13.960910 12.182275 11.890209 5.843237 3.488146 40 H 12.523119 11.279121 10.552438 4.848434 3.489157 41 H 10.101783 8.806678 8.111400 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953972 12.122448 43 H 4.151282 2.777997 2.083207 5.076899 12.376341 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722389 4.145094 2.695377 1.567214 0.000000 16 C 5.119118 5.058559 3.898470 2.589745 1.478807 17 C 5.840245 5.742633 4.984931 3.820047 2.449963 18 C 6.404641 5.876231 5.301487 4.368021 2.816773 19 C 5.879507 4.964886 4.502340 3.883117 2.436574 20 C 4.945185 3.923187 3.175611 2.672040 1.469111 21 C 5.501305 4.801014 2.594303 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687446 23 C 8.502748 8.397950 6.064488 4.789598 4.902268 24 C 8.809125 8.383294 6.024075 4.833443 4.741530 25 C 10.211660 9.655737 7.300492 6.185181 5.973807 26 C 11.292596 10.882779 8.498283 7.339367 7.182936 27 C 12.585343 12.073094 9.696018 8.585195 8.356597 28 C 12.903629 12.176260 9.858067 8.844193 8.509078 29 C 11.978362 11.101002 8.854028 7.920751 7.523657 30 C 10.614373 9.797961 7.527576 6.552805 6.198304 31 C 14.300184 13.511616 11.214435 10.236633 9.864596 32 H 1.080583 3.137030 4.464561 4.892513 5.502618 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195893 5.483393 4.174778 2.766820 2.218763 35 H 7.461613 6.923780 6.344805 5.376466 3.812833 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267810 9.315377 7.002113 5.728810 5.881812 38 H 11.217756 11.003842 8.617465 7.404305 7.351759 39 H 13.433023 13.014273 10.619997 9.482267 9.289090 40 H 12.408876 11.374639 9.222757 8.393193 7.925095 41 H 9.943201 8.982216 6.796808 5.918973 5.502705 42 H 4.148554 2.668222 1.085169 2.174632 2.906551 43 H 3.892870 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639134 3.742173 4.081577 3.659906 2.647776 22 C 3.118962 4.178457 4.709145 4.631643 3.880467 23 C 4.785136 5.668898 6.416716 6.694774 6.158038 24 C 4.863307 5.629832 6.078370 6.235077 5.775623 25 C 6.109135 6.701970 6.964739 7.140287 6.829936 26 C 7.157699 7.722953 8.095713 8.395587 8.120354 27 C 8.362812 8.826828 9.066980 9.361582 9.176825 28 C 8.660498 9.039382 9.057530 9.244952 9.132614 29 C 7.824127 8.191375 8.068037 8.127031 8.012958 30 C 6.522366 6.990557 6.963768 6.999156 6.783697 31 C 10.020151 10.327408 10.262212 10.451525 10.408344 32 H 5.667123 6.319760 7.009596 6.635770 5.801749 33 H 5.513836 6.104639 5.988974 4.901064 3.914423 34 H 1.081343 2.107931 3.395056 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478052 4.396279 4.401355 3.723677 2.718980 37 H 5.620593 6.454103 7.289134 7.668451 7.171268 38 H 7.193195 7.819326 8.373715 8.754140 8.428569 39 H 9.210378 9.666804 9.977701 10.339381 10.163863 40 H 8.327831 8.616850 8.316784 8.281042 8.233420 41 H 5.995794 6.453129 6.283355 6.169543 5.937890 42 H 4.304063 5.235826 5.257136 4.249770 2.949832 43 H 4.681012 5.871122 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211567 4.269197 2.794733 29 C 6.478225 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343034 9.050653 9.479270 10.912339 33 H 5.011422 6.459033 8.787384 8.609849 9.786638 34 H 2.953467 3.075175 4.323900 4.700227 6.035535 35 H 4.926032 5.369074 6.841645 6.419978 7.126865 36 H 1.084759 2.125343 4.475127 3.907340 4.938966 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725781 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475676 6.206998 7.351044 43 H 3.057451 4.072794 6.035222 6.085985 7.359066 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926717 13.248396 13.644700 12.777357 11.402820 33 H 11.074525 12.194879 12.175702 11.024137 9.776413 34 H 6.941774 8.218875 8.687017 7.990275 6.669773 35 H 8.193532 9.051920 8.975013 8.017377 7.039098 36 H 6.269780 7.328700 7.303788 6.204601 4.915554 37 H 2.911849 4.247454 5.289309 5.314831 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631302 9.739456 9.746855 8.640155 7.374347 43 H 8.484747 9.690242 9.914097 8.977521 7.664048 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462528 4.166214 0.000000 34 H 10.077480 5.610831 6.084720 0.000000 35 H 10.094074 8.033233 6.981923 4.187722 0.000000 36 H 8.617838 6.902243 4.883702 3.962511 5.179996 37 H 6.628636 9.736493 9.759990 5.033676 7.658879 38 H 4.579181 11.773217 11.295932 6.817637 8.522613 39 H 2.673493 14.053228 13.177073 8.986837 9.937805 40 H 2.673744 13.256421 11.197354 8.613152 8.210473 41 H 4.593721 10.783828 8.886304 6.289755 6.408367 42 H 11.049293 5.198523 2.576441 4.789095 6.246650 43 H 11.269323 4.796671 3.546155 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633191 2.243272 0.000000 39 H 8.332289 4.693942 2.450941 0.000000 40 H 6.513257 6.336643 4.950816 4.297747 0.000000 41 H 4.096868 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477379 8.881626 10.716321 8.886712 43 H 3.193494 6.906270 8.548511 10.574664 9.391837 41 42 43 41 H 0.000000 42 H 6.536010 0.000000 43 H 7.008083 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200919 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3200402572 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000007 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2385 2001. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3211 1085. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001042 0.000000137 -0.000000498 2 9 0.000000613 0.000001938 -0.000000486 3 9 0.000001443 -0.000000117 0.000000644 4 8 -0.000000467 -0.000000032 -0.000000150 5 1 -0.000000419 0.000000059 -0.000000233 6 7 0.000000864 -0.000000221 0.000000544 7 7 0.000000008 -0.000000202 0.000000070 8 7 0.000000433 -0.000000481 0.000000362 9 7 -0.000000199 -0.000000266 0.000000002 10 7 -0.000000610 -0.000000468 -0.000000003 11 6 0.000000363 0.000000025 0.000000112 12 6 0.000000885 -0.000000424 0.000000507 13 6 0.000000237 -0.000000718 0.000000370 14 6 0.000000101 -0.000000163 0.000000108 15 6 0.000000411 0.000000176 0.000000153 16 6 0.000000353 0.000000897 -0.000000202 17 6 0.000000807 0.000001380 -0.000000169 18 6 0.000001327 0.000001290 0.000000107 19 6 0.000001466 0.000000749 0.000000388 20 6 0.000001093 0.000000266 0.000000452 21 6 0.000000077 -0.000000215 0.000000076 22 6 -0.000000352 -0.000000131 -0.000000115 23 6 -0.000001226 0.000000054 -0.000000540 24 6 -0.000000734 -0.000000092 -0.000000304 25 6 -0.000000724 -0.000000208 -0.000000246 26 6 -0.000001223 -0.000000067 -0.000000512 27 6 -0.000001205 -0.000000237 -0.000000499 28 6 -0.000000630 -0.000000346 -0.000000195 29 6 -0.000000120 -0.000000458 0.000000051 30 6 -0.000000192 -0.000000379 0.000000060 31 6 -0.000000667 -0.000000445 -0.000000110 32 1 0.000000165 0.000000255 -0.000000006 33 1 0.000001256 -0.000000729 0.000000836 34 1 -0.000000107 0.000000983 -0.000000414 35 1 0.000001548 0.000001572 0.000000060 36 1 0.000000380 -0.000000573 0.000000394 37 1 -0.000001598 0.000000203 -0.000000791 38 1 -0.000001606 0.000000093 -0.000000742 39 1 -0.000001555 -0.000000057 -0.000000659 40 1 0.000000228 -0.000000619 0.000000348 41 1 0.000000159 -0.000000486 0.000000264 42 1 0.000000615 -0.000000884 0.000000617 43 1 -0.000000156 -0.000001061 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 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 0.000000224 RMS 0.000000055 Search for a local minimum. Step number 146 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -9.09D-12 DEPred=-1.71D-11 R= 5.31D-01 Trust test= 5.31D-01 RLast= 3.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-9.24090129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56724 0.43276 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08084 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 0.00000 -0.00000 -0.00000 -0.00000 2.11432 A43 2.10717 -0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 -0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 -0.00000 -0.00001 1.73458 D7 2.95564 0.00000 -0.00000 -0.00001 -0.00001 2.95563 D8 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12967 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 -0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 -0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25165 -0.00000 0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 -0.00000 0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54577 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85794 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 0.00000 -0.00000 -0.00001 -0.00001 -0.03863 D40 -2.56382 0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 -0.00001 -0.00001 2.45077 D42 -0.07442 0.00000 -0.00000 -0.00000 -0.00001 -0.07443 D43 0.10018 -0.00000 0.00000 0.00001 0.00001 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36107 D46 0.21177 -0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00000 -0.00001 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00001 -0.00001 1.19642 D58 -2.07712 -0.00000 -0.00000 -0.00000 -0.00001 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 -0.00000 0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25823 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09331 -0.00000 -0.00000 -0.00003 -0.00004 -0.09335 D76 3.02135 -0.00000 -0.00000 -0.00003 -0.00003 3.02132 D77 1.24516 -0.00000 -0.00000 -0.00003 -0.00003 1.24512 D78 -1.92336 -0.00000 -0.00000 -0.00003 -0.00003 -1.92339 D79 -2.68964 -0.00000 -0.00000 -0.00003 -0.00003 -2.68967 D80 0.42502 -0.00000 -0.00000 -0.00003 -0.00003 0.42499 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14029 D84 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D85 -3.13928 -0.00000 -0.00001 0.00001 0.00000 -3.13928 D86 0.00231 -0.00000 -0.00001 0.00001 -0.00000 0.00231 D87 0.00177 -0.00000 -0.00001 0.00001 -0.00000 0.00177 D88 -3.13983 -0.00000 -0.00001 0.00001 -0.00000 -3.13983 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000033 0.000004 NO Predicted change in Energy=-2.409750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728817 5.277938 7.316777 2 9 0 -1.125660 7.880319 3.771342 3 9 0 3.832373 9.717972 3.954486 4 8 0 3.138741 5.678177 4.877471 5 1 0 3.377161 5.429822 3.958309 6 7 0 5.322745 7.403089 0.970489 7 7 0 4.498324 5.999972 2.520860 8 7 0 4.998409 7.112425 3.111070 9 7 0 2.015985 7.547904 8.471433 10 7 0 -0.444537 9.372459 15.439513 11 6 0 4.713143 6.224590 1.238930 12 6 0 5.480132 7.934851 2.169667 13 6 0 4.933347 7.261392 4.555595 14 6 0 3.529274 6.988484 5.058575 15 6 0 2.380146 8.045001 4.919166 16 6 0 1.043548 7.521097 4.564343 17 6 0 0.089439 8.349168 4.105248 18 6 0 0.282145 9.779901 4.196164 19 6 0 1.557728 10.217354 4.183361 20 6 0 2.589043 9.396522 4.382472 21 6 0 3.037535 7.616463 6.290599 22 6 0 2.288280 6.928979 7.362203 23 6 0 1.086594 5.483355 8.893699 24 6 0 1.331598 6.744131 9.356561 25 6 0 0.942201 7.293464 10.668431 26 6 0 0.248463 6.521593 11.607207 27 6 0 -0.110336 7.050894 12.833849 28 6 0 0.222778 8.373314 13.143686 29 6 0 0.915612 9.154606 12.215035 30 6 0 1.269296 8.614596 10.990477 31 6 0 -0.146543 8.926228 14.413900 32 1 0 4.420065 5.514103 0.479344 33 1 0 5.925486 8.891630 2.398551 34 1 0 0.837034 6.467194 4.690610 35 1 0 -0.579589 10.399878 4.437264 36 1 0 3.644139 8.421700 6.691006 37 1 0 0.575954 4.668849 9.384830 38 1 0 -0.017343 5.494954 11.384285 39 1 0 -0.647551 6.444878 13.553985 40 1 0 1.173614 10.179479 12.455468 41 1 0 1.805884 9.213409 10.265668 42 1 0 5.276785 8.258762 4.810338 43 1 0 5.594742 6.525100 5.018735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243142 0.000000 3 F 5.953473 5.290803 0.000000 4 O 2.845749 4.925248 4.201544 0.000000 5 H 3.744250 5.129843 4.312247 0.981520 0.000000 6 N 7.596575 7.046592 4.060066 4.796843 4.075065 7 N 5.585008 6.060413 4.040087 2.739641 1.910062 8 N 5.634140 6.207241 2.976553 2.938640 2.485440 9 N 2.562897 5.663151 5.330222 4.203930 5.167916 10 N 9.352401 11.782895 12.260390 11.749227 12.726657 11 C 6.836853 6.576183 4.511510 4.002035 3.132336 12 C 6.901035 6.797413 3.013339 4.231653 3.727855 13 C 4.671961 6.140821 2.758308 2.414702 2.476513 14 C 3.356648 4.911288 2.959897 1.379209 1.913936 15 C 3.718791 3.692600 2.416279 2.485772 2.959130 16 C 3.616247 2.337382 3.602185 2.807888 3.191623 17 C 4.736447 1.344537 3.988221 4.126592 4.399237 18 C 5.665576 2.402248 3.558983 5.044646 5.344051 19 C 5.851956 3.582187 2.340037 4.856492 5.126544 20 C 5.129606 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873240 3.241224 2.400860 3.215015 22 C 1.743845 5.045228 4.666395 2.908897 3.875516 23 C 1.715031 6.072729 7.061664 4.514349 5.441289 24 C 2.543270 6.206747 6.654323 4.946137 5.920545 25 C 3.989323 7.224285 7.701194 6.400716 7.377529 26 C 4.705945 8.070634 9.034677 7.372544 8.335847 27 C 6.079798 9.156848 10.074788 8.703150 9.672938 28 C 6.767746 9.481675 9.963869 9.170438 10.148174 29 C 6.299427 8.779894 8.778470 8.418296 9.386520 30 C 4.984027 7.641393 7.569146 7.034645 8.002329 31 C 8.197326 10.738558 11.218644 10.596528 11.574140 32 H 7.351808 6.869593 5.485847 4.583910 3.632899 33 H 7.406735 7.254376 2.735854 4.923136 4.572846 34 H 3.017674 2.587304 4.481238 2.440352 2.839833 35 H 6.313050 2.662672 4.490376 6.026129 6.370772 36 H 3.734071 5.618587 3.033858 3.327350 4.060818 37 H 2.444776 6.687322 8.098552 5.282321 6.154102 38 H 4.431794 8.054516 9.373159 7.234160 8.165294 39 H 6.775813 9.898948 11.087527 9.497670 10.454933 40 H 7.123166 9.272909 8.919007 9.030475 9.980810 41 H 4.918316 7.248955 6.647726 6.580809 7.521118 42 H 5.268360 6.497233 2.224434 3.351889 3.512468 43 H 4.667095 6.968243 3.799080 2.601764 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198768 6.630793 6.149633 0.000000 10 N 15.700083 14.237174 13.664696 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831661 15.432669 12 C 1.321201 2.197963 1.339657 7.201548 14.603329 13 C 3.608974 2.433222 1.453643 4.891511 12.322252 14 C 4.483401 2.890711 2.442641 3.774996 11.368306 15 C 4.966185 3.797459 3.315752 3.605318 10.973544 16 C 5.589387 4.292450 4.233196 4.026376 11.131543 17 C 6.173270 5.240922 5.159060 4.839129 11.392885 18 C 6.439088 5.905139 5.525939 5.125030 11.274173 19 C 5.693679 5.403454 4.756961 5.071836 11.464025 20 C 4.805053 4.318275 3.555082 4.523868 11.465659 21 C 5.794074 4.354065 3.769415 2.409212 9.945399 22 C 7.091316 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247059 7.169028 2.303136 7.766413 24 C 9.310729 7.570253 7.251710 1.377638 6.860399 25 C 10.641958 8.983432 8.579004 2.458567 5.385952 26 C 11.818001 10.044656 9.751688 3.743064 4.826412 27 C 13.053036 11.344687 10.983420 4.878415 3.505829 28 C 13.233962 11.694336 11.182571 5.072164 2.591219 29 C 12.203706 10.805765 10.184395 4.219818 3.506383 30 C 10.876505 9.433838 8.845782 2.835659 4.827576 31 C 14.593093 13.098937 12.550474 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197466 33 H 2.149049 3.226986 2.129020 7.346406 14.521538 34 H 5.902271 4.281490 4.497589 4.105177 11.208117 35 H 7.472404 6.986915 6.609100 5.580796 11.050942 36 H 6.048107 4.897398 4.045268 2.565995 9.703483 37 H 10.040380 8.016917 8.055386 3.346183 7.734632 38 H 11.857685 9.960251 9.809183 4.102894 5.626936 39 H 13.960909 12.182274 11.890204 5.843237 3.488146 40 H 12.523114 11.279114 10.552424 4.848434 3.489157 41 H 10.101778 8.806671 8.111389 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953963 12.122425 43 H 4.151282 2.777998 2.083207 5.076885 12.376306 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722384 4.145092 2.695378 1.567214 0.000000 16 C 5.119105 5.058552 3.898469 2.589745 1.478807 17 C 5.840226 5.742621 4.984928 3.820047 2.449963 18 C 6.404624 5.876220 5.301486 4.368021 2.816774 19 C 5.879496 4.964880 4.502340 3.883117 2.436574 20 C 4.945180 3.923185 3.175611 2.672040 1.469110 21 C 5.501303 4.801013 2.594305 1.467668 1.580075 22 C 6.623488 6.177550 3.870907 2.617309 2.687448 23 C 8.502750 8.397952 6.064492 4.789600 4.902266 24 C 8.809125 8.383292 6.024070 4.833443 4.741538 25 C 10.211659 9.655733 7.300482 6.185180 5.973822 26 C 11.292597 10.882776 8.498275 7.339366 7.182948 27 C 12.585344 12.073090 9.696007 8.585194 8.356612 28 C 12.903628 12.176252 9.858050 8.844190 8.509099 29 C 11.978360 11.100993 8.854009 7.920747 7.523681 30 C 10.614371 9.797953 7.527559 6.552802 6.198326 31 C 14.300183 13.511607 11.214417 10.236630 9.864618 32 H 1.080583 3.137030 4.464560 4.892511 5.502612 33 H 3.150809 1.079886 2.880078 4.054568 4.431672 34 H 5.195880 5.483386 4.174776 2.766821 2.218763 35 H 7.461594 6.923769 6.344806 5.376467 3.812835 36 H 5.974545 4.904120 2.751063 2.175347 2.208845 37 H 9.267813 9.315380 7.002119 5.728812 5.881808 38 H 11.217758 11.003841 8.617462 7.404305 7.351766 39 H 13.433024 13.014269 10.619988 9.482266 9.289103 40 H 12.408873 11.374627 9.222734 8.393188 7.925122 41 H 9.943198 8.982206 6.796788 5.918968 5.502730 42 H 4.148554 2.668222 1.085169 2.174632 2.906554 43 H 3.892871 3.180836 1.092735 2.117184 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639136 3.742177 4.081580 3.659907 2.647773 22 C 3.118971 4.178468 4.709155 4.631647 3.880467 23 C 4.785140 5.668903 6.416718 6.694773 6.158034 24 C 4.863332 5.629866 6.078400 6.235095 5.775630 25 C 6.109172 6.702022 6.964789 7.140318 6.829950 26 C 7.157730 7.722999 8.095757 8.395613 8.120365 27 C 8.362851 8.826886 9.067036 9.361616 9.176840 28 C 8.660547 9.039455 9.057603 9.244999 9.132636 29 C 7.824180 8.191455 8.068120 8.127086 8.012985 30 C 6.522415 6.990629 6.963842 6.999204 6.783721 31 C 10.020203 10.327488 10.262293 10.451578 10.408369 32 H 5.667108 6.319738 7.009576 6.635758 5.801744 33 H 5.513831 6.104631 5.988967 4.901061 3.914423 34 H 1.081342 2.107931 3.395055 3.852324 3.427163 35 H 3.307281 2.182486 1.088617 2.160071 3.324148 36 H 3.478054 4.396282 4.401358 3.723677 2.718976 37 H 5.620592 6.454102 7.289131 7.668446 7.171262 38 H 7.193216 7.819356 8.373742 8.754155 8.428574 39 H 9.210414 9.666857 9.977752 10.339411 10.163877 40 H 8.327891 8.616940 8.316880 8.281107 8.233452 41 H 5.995847 6.453207 6.283437 6.169598 5.937917 42 H 4.304064 5.235827 5.257138 4.249773 2.949835 43 H 4.681010 5.871119 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702906 4.228453 32 H 6.332614 7.343033 9.050654 9.479271 10.912340 33 H 5.011422 6.459032 8.787385 8.609846 9.786632 34 H 2.953471 3.075186 4.323907 4.700254 6.035572 35 H 4.926037 5.369087 6.841650 6.420016 7.126928 36 H 1.084759 2.125341 4.475127 3.907335 4.938957 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228562 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760066 4.148674 6.475679 6.206992 7.351032 43 H 3.057453 4.072794 6.035228 6.085976 7.359048 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248399 13.644702 12.777359 11.402821 33 H 11.074521 12.194872 12.175691 11.024125 9.776402 34 H 6.941808 8.218915 8.687065 7.990327 6.669821 35 H 8.193587 9.051991 8.975107 8.017484 7.039191 36 H 6.269774 7.328692 7.303776 6.204588 4.915541 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631292 9.739443 9.746836 8.640133 7.374328 43 H 8.484732 9.690221 9.914068 8.977488 7.664019 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462516 4.166214 0.000000 34 H 10.077532 5.610816 6.084715 0.000000 35 H 10.094178 8.033211 6.981917 4.187721 0.000000 36 H 8.617826 6.902241 4.883701 3.962514 5.180002 37 H 6.628637 9.736495 9.759993 5.033678 7.658876 38 H 4.579181 11.773220 11.295930 6.817661 8.522647 39 H 2.673493 14.053231 13.177067 8.986874 9.937870 40 H 2.673744 13.256422 11.197340 8.613209 8.210597 41 H 4.593721 10.783828 8.886292 6.289805 6.408470 42 H 11.049271 5.198523 2.576441 4.789096 6.246654 43 H 11.269290 4.796671 3.546155 4.769361 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633187 2.243273 0.000000 39 H 8.332282 4.693942 2.450941 0.000000 40 H 6.513241 6.336644 4.950816 4.297747 0.000000 41 H 4.096852 4.789742 4.289799 4.949459 2.475536 42 H 2.495795 7.477384 8.881622 10.716310 8.886685 43 H 3.193498 6.906279 8.548505 10.574646 9.391797 41 42 43 41 H 0.000000 42 H 6.535987 0.000000 43 H 7.008049 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200907 0.0637570 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3192967886 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1498. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3307 1211. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1944 63. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000992 0.000000056 -0.000000493 2 9 0.000000577 0.000001913 -0.000000461 3 9 0.000001216 -0.000000153 0.000000686 4 8 -0.000000441 0.000000011 -0.000000255 5 1 -0.000000412 0.000000007 -0.000000183 6 7 0.000000875 -0.000000162 0.000000369 7 7 0.000000072 -0.000000113 0.000000065 8 7 0.000000361 -0.000000408 0.000000350 9 7 -0.000000350 -0.000000216 -0.000000118 10 7 -0.000000548 -0.000000647 -0.000000394 11 6 0.000000301 -0.000000054 0.000000224 12 6 0.000000911 -0.000000597 0.000000684 13 6 0.000000207 -0.000000698 0.000000422 14 6 -0.000000122 -0.000000337 0.000000073 15 6 0.000000646 0.000000491 0.000000080 16 6 0.000000282 0.000000929 -0.000000174 17 6 0.000000806 0.000001322 -0.000000187 18 6 0.000001361 0.000001260 0.000000098 19 6 0.000001616 0.000000721 0.000000386 20 6 0.000001140 0.000000301 0.000000334 21 6 0.000000195 -0.000000279 0.000000234 22 6 -0.000000338 -0.000000111 -0.000000070 23 6 -0.000001106 0.000000107 -0.000000589 24 6 -0.000000753 -0.000000114 -0.000000240 25 6 -0.000000710 -0.000000159 -0.000000238 26 6 -0.000001147 -0.000000061 -0.000000543 27 6 -0.000001144 -0.000000106 -0.000000441 28 6 -0.000000691 -0.000000420 -0.000000180 29 6 -0.000000204 -0.000000447 0.000000104 30 6 -0.000000236 -0.000000463 0.000000025 31 6 -0.000000700 -0.000000255 0.000000232 32 1 0.000000167 0.000000280 -0.000000054 33 1 0.000001233 -0.000000700 0.000000830 34 1 -0.000000112 0.000000933 -0.000000426 35 1 0.000001536 0.000001633 0.000000124 36 1 0.000000379 -0.000000572 0.000000390 37 1 -0.000001600 0.000000182 -0.000000792 38 1 -0.000001575 0.000000055 -0.000000734 39 1 -0.000001524 -0.000000074 -0.000000652 40 1 0.000000180 -0.000000618 0.000000322 41 1 0.000000144 -0.000000462 0.000000235 42 1 0.000000596 -0.000000902 0.000000614 43 1 -0.000000095 -0.000001075 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 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 0.000000349 RMS 0.000000038 Search for a local minimum. Step number 147 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -1.50D-11 DEPred=-2.41D-11 R= 6.23D-01 Trust test= 6.23D-01 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.84761559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85460 0.14540 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 -0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08084 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 -0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95563 0.00000 0.00000 0.00000 0.00001 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12967 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 0.00000 -0.00000 -0.00000 -0.00000 -3.02773 D22 1.18529 0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25164 -0.00000 0.00000 0.00000 0.00000 2.25164 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54577 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92430 0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 -0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03862 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00000 0.00001 2.45077 D42 -0.07443 0.00000 0.00000 0.00000 0.00001 -0.07442 D43 0.10018 0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36107 0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31372 0.00000 -0.00000 0.00000 0.00000 2.31373 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84763 D68 0.47167 0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25823 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09335 0.00000 0.00001 0.00002 0.00003 -0.09332 D76 3.02132 0.00000 0.00000 0.00002 0.00003 3.02134 D77 1.24512 0.00000 0.00000 0.00002 0.00003 1.24515 D78 -1.92339 0.00000 0.00000 0.00002 0.00002 -1.92337 D79 -2.68967 0.00000 0.00000 0.00002 0.00003 -2.68965 D80 0.42499 0.00000 0.00000 0.00002 0.00002 0.42502 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D84 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13928 0.00000 -0.00000 -0.00001 -0.00001 -3.13929 D86 0.00231 0.00000 0.00000 -0.00001 -0.00001 0.00230 D87 0.00177 0.00000 0.00000 -0.00001 -0.00001 0.00176 D88 -3.13983 0.00000 0.00000 -0.00001 -0.00001 -3.13984 D89 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14153 -0.00000 -0.00000 0.00000 0.00000 -3.14153 D94 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000022 0.000004 NO Predicted change in Energy=-8.848023D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728861 5.277923 7.316790 2 9 0 -1.125666 7.880339 3.771393 3 9 0 3.832378 9.717968 3.954479 4 8 0 3.138740 5.678175 4.877464 5 1 0 3.377156 5.429820 3.958301 6 7 0 5.322729 7.403087 0.970474 7 7 0 4.498312 5.999970 2.520848 8 7 0 4.998402 7.112421 3.111057 9 7 0 2.015992 7.547902 8.471431 10 7 0 -0.444583 9.372472 15.439488 11 6 0 4.713126 6.224589 1.238918 12 6 0 5.480123 7.934847 2.169653 13 6 0 4.933349 7.261385 4.555582 14 6 0 3.529279 6.988479 5.058571 15 6 0 2.380155 8.045003 4.919175 16 6 0 1.043550 7.521105 4.564366 17 6 0 0.089440 8.349181 4.105284 18 6 0 0.282154 9.779913 4.196202 19 6 0 1.557739 10.217360 4.183384 20 6 0 2.589052 9.396523 4.382481 21 6 0 3.037553 7.616456 6.290602 22 6 0 2.288301 6.928972 7.362207 23 6 0 1.086630 5.483342 8.893709 24 6 0 1.331613 6.744125 9.356562 25 6 0 0.942203 7.293463 10.668427 26 6 0 0.248463 6.521591 11.607202 27 6 0 -0.110348 7.050896 12.833839 28 6 0 0.222754 8.373320 13.143671 29 6 0 0.915590 9.154612 12.215020 30 6 0 1.269286 8.614599 10.990468 31 6 0 -0.146579 8.926239 14.413879 32 1 0 4.420042 5.514104 0.479331 33 1 0 5.925480 8.891625 2.398536 34 1 0 0.837034 6.467203 4.690632 35 1 0 -0.579574 10.399895 4.437316 36 1 0 3.644165 8.421689 6.691006 37 1 0 0.576000 4.668832 9.384844 38 1 0 -0.017335 5.494950 11.384283 39 1 0 -0.647564 6.444880 13.553973 40 1 0 1.173583 10.179488 12.455450 41 1 0 1.805875 9.213412 10.265659 42 1 0 5.276792 8.258754 4.810326 43 1 0 5.594746 6.525091 5.018717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243161 0.000000 3 F 5.953480 5.290803 0.000000 4 O 2.845746 4.925249 4.201544 0.000000 5 H 3.744248 5.129852 4.312245 0.981520 0.000000 6 N 7.596574 7.046610 4.060062 4.796843 4.075064 7 N 5.585004 6.060428 4.040084 2.739640 1.910061 8 N 5.634135 6.207250 2.976551 2.938639 2.485439 9 N 2.562897 5.663116 5.330225 4.203931 5.167918 10 N 9.352401 11.782817 12.260391 11.749229 12.726658 11 C 6.836852 6.576202 4.511507 4.002035 3.132335 12 C 6.901031 6.797425 3.013336 4.231652 3.727853 13 C 4.671952 6.140824 2.758308 2.414702 2.476512 14 C 3.356644 4.911289 2.959899 1.379209 1.913936 15 C 3.718800 3.692600 2.416279 2.485773 2.959133 16 C 3.616263 2.337382 3.602184 2.807889 3.191630 17 C 4.736465 1.344537 3.988220 4.126593 4.399244 18 C 5.665594 2.402249 3.558983 5.044647 5.344057 19 C 5.851970 3.582187 2.340037 4.856492 5.126546 20 C 5.129616 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873237 3.241229 2.400861 3.215016 22 C 1.743846 5.045217 4.666399 2.908898 3.875517 23 C 1.715031 6.072723 7.061669 4.514348 5.441288 24 C 2.543270 6.206716 6.654327 4.946137 5.920545 25 C 3.989323 7.224236 7.701197 6.400717 7.377530 26 C 4.705945 8.070584 9.034679 7.372545 8.335848 27 C 6.079799 9.156788 10.074790 8.703151 9.672938 28 C 6.767746 9.481607 9.963871 9.170440 10.148175 29 C 6.299427 8.779826 8.778471 8.418298 9.386521 30 C 4.984027 7.641333 7.569148 7.034647 8.002331 31 C 8.197327 10.738484 11.218645 10.596531 11.574142 32 H 7.351808 6.869615 5.485844 4.583910 3.632898 33 H 7.406731 7.254384 2.735850 4.923135 4.572845 34 H 3.017689 2.587305 4.481237 2.440353 2.839840 35 H 6.313069 2.662673 4.490376 6.026129 6.370778 36 H 3.734067 5.618584 3.033867 3.327350 4.060819 37 H 2.444776 6.687323 8.098558 5.282318 6.154100 38 H 4.431794 8.054476 9.373161 7.234160 8.165293 39 H 6.775813 9.898889 11.087528 9.497671 10.454934 40 H 7.123167 9.272836 8.919008 9.030478 9.980812 41 H 4.918316 7.248898 6.647728 6.580812 7.521121 42 H 5.268351 6.497233 2.224436 3.351889 3.512467 43 H 4.667080 6.968246 3.799081 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630795 6.149636 0.000000 10 N 15.700086 14.237178 13.664704 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432671 12 C 1.321201 2.197962 1.339657 7.201551 14.603336 13 C 3.608974 2.433222 1.453643 4.891517 12.322266 14 C 4.483402 2.890712 2.442641 3.774997 11.368308 15 C 4.966189 3.797463 3.315753 3.605308 10.973527 16 C 5.589397 4.292458 4.233201 4.026353 11.131504 17 C 6.173284 5.240934 5.159067 4.839100 11.392826 18 C 6.439101 5.905148 5.525944 5.125002 11.274113 19 C 5.693687 5.403460 4.756963 5.071819 11.463987 20 C 4.805056 4.318278 3.555083 4.523860 11.465641 21 C 5.794075 4.354066 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187360 7.247057 7.169025 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860399 25 C 10.641960 8.983433 8.579008 2.458567 5.385952 26 C 11.818002 10.044657 9.751691 3.743064 4.826412 27 C 13.053037 11.344689 10.983424 4.878416 3.505829 28 C 13.233964 11.694339 11.182578 5.072164 2.591219 29 C 12.203709 10.805769 10.184403 4.219818 3.506383 30 C 10.876508 9.433841 8.845788 2.835659 4.827577 31 C 14.593096 13.098941 12.550481 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197465 33 H 2.149049 3.226985 2.129020 7.346410 14.521547 34 H 5.902281 4.281499 4.497594 4.105154 11.208078 35 H 7.472418 6.986925 6.609105 5.580762 11.050864 36 H 6.048108 4.897399 4.045267 2.566001 9.703493 37 H 10.040379 8.016914 8.055382 3.346183 7.734631 38 H 11.857684 9.960251 9.809185 4.102894 5.626935 39 H 13.960910 12.182276 11.890208 5.843238 3.488146 40 H 12.523118 11.279119 10.552433 4.848434 3.489157 41 H 10.101782 8.806675 8.111395 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953970 12.122441 43 H 4.151282 2.777997 2.083207 5.076895 12.376330 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722388 4.145094 2.695377 1.567214 0.000000 16 C 5.119116 5.058558 3.898470 2.589745 1.478807 17 C 5.840242 5.742630 4.984930 3.820047 2.449963 18 C 6.404637 5.876228 5.301486 4.368021 2.816774 19 C 5.879504 4.964884 4.502340 3.883117 2.436574 20 C 4.945184 3.923187 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594303 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687446 23 C 8.502749 8.397950 6.064489 4.789598 4.902268 24 C 8.809126 8.383293 6.024074 4.833443 4.741532 25 C 10.211660 9.655736 7.300489 6.185181 5.973811 26 C 11.292597 10.882779 8.498281 7.339367 7.182938 27 C 12.585344 12.073093 9.696015 8.585195 8.356600 28 C 12.903629 12.176258 9.858062 8.844192 8.509084 29 C 11.978361 11.100999 8.854021 7.920749 7.523666 30 C 10.614373 9.797958 7.527569 6.552804 6.198312 31 C 14.300184 13.511614 11.214430 10.236632 9.864602 32 H 1.080583 3.137030 4.464561 4.892513 5.502618 33 H 3.150809 1.079886 2.880078 4.054568 4.431672 34 H 5.195891 5.483393 4.174777 2.766820 2.218762 35 H 7.461609 6.923777 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267811 9.315377 7.002114 5.728810 5.881812 38 H 11.217757 11.003842 8.617466 7.404305 7.351758 39 H 13.433024 13.014273 10.619996 9.482267 9.289091 40 H 12.408876 11.374635 9.222748 8.393192 7.925105 41 H 9.943201 8.982212 6.796799 5.918971 5.502715 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639134 3.742174 4.081578 3.659906 2.647775 22 C 3.118964 4.178460 4.709149 4.631644 3.880467 23 C 4.785137 5.668900 6.416718 6.694776 6.158038 24 C 4.863314 5.629842 6.078379 6.235083 5.775625 25 C 6.109145 6.701984 6.964754 7.140297 6.829940 26 C 7.157704 7.722962 8.095722 8.395592 8.120356 27 C 8.362820 8.826841 9.066993 9.361590 9.176828 28 C 8.660511 9.039403 9.057552 9.244967 9.132621 29 C 7.824144 8.191402 8.068066 8.127051 8.012969 30 C 6.522382 6.990582 6.963795 6.999174 6.783707 31 C 10.020166 10.327431 10.262237 10.451542 10.408352 32 H 5.667121 6.319756 7.009592 6.635767 5.801748 33 H 5.513835 6.104637 5.988972 4.901063 3.914423 34 H 1.081342 2.107931 3.395056 3.852323 3.427162 35 H 3.307281 2.182487 1.088618 2.160071 3.324147 36 H 3.478052 4.396281 4.401357 3.723678 2.718980 37 H 5.620594 6.454105 7.289136 7.668452 7.171268 38 H 7.193195 7.819326 8.373715 8.754139 8.428568 39 H 9.210384 9.666813 9.977711 10.339386 10.163865 40 H 8.327852 8.616882 8.316820 8.281068 8.233433 41 H 5.995814 6.453160 6.283388 6.169567 5.937902 42 H 4.304063 5.235826 5.257136 4.249770 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228454 32 H 6.332616 7.343034 9.050654 9.479271 10.912340 33 H 5.011421 6.459032 8.787384 8.609848 9.786636 34 H 2.953467 3.075177 4.323902 4.700233 6.035544 35 H 4.926034 5.369078 6.841649 6.419990 7.126883 36 H 1.084759 2.125343 4.475127 3.907339 4.938964 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475676 6.206995 7.351040 43 H 3.057451 4.072793 6.035222 6.085982 7.359061 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248397 13.644701 12.777358 11.402821 33 H 11.074524 12.194877 12.175699 11.024133 9.776409 34 H 6.941779 8.218883 8.687030 7.990291 6.669788 35 H 8.193543 9.051937 8.975041 8.017414 7.039131 36 H 6.269779 7.328699 7.303785 6.204597 4.915550 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631300 9.739453 9.746849 8.640147 7.374340 43 H 8.484744 9.690237 9.914088 8.977509 7.664037 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462524 4.166214 0.000000 34 H 10.077494 5.610829 6.084719 0.000000 35 H 10.094105 8.033228 6.981921 4.187721 0.000000 36 H 8.617835 6.902242 4.883701 3.962511 5.179999 37 H 6.628637 9.736494 9.759990 5.033677 7.658882 38 H 4.579181 11.773218 11.295932 6.817637 8.522614 39 H 2.673493 14.053229 13.177072 8.986843 9.937817 40 H 2.673744 13.256423 11.197349 8.613171 8.210519 41 H 4.593721 10.783829 8.886299 6.289773 6.408409 42 H 11.049286 5.198523 2.576441 4.789095 6.246651 43 H 11.269313 4.796671 3.546155 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633191 2.243272 0.000000 39 H 8.332288 4.693942 2.450941 0.000000 40 H 6.513251 6.336644 4.950816 4.297747 0.000000 41 H 4.096862 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477379 8.881627 10.716319 8.886702 43 H 3.193494 6.906271 8.548513 10.574662 9.391821 41 42 43 41 H 0.000000 42 H 6.536000 0.000000 43 H 7.008068 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200915 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3197789504 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2330 1824. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2335 1821. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001097 0.000000184 -0.000000526 2 9 0.000000543 0.000001901 -0.000000528 3 9 0.000001514 -0.000000078 0.000000640 4 8 -0.000000459 -0.000000024 -0.000000169 5 1 -0.000000414 0.000000050 -0.000000224 6 7 0.000000877 -0.000000238 0.000000550 7 7 -0.000000008 -0.000000236 0.000000052 8 7 0.000000421 -0.000000433 0.000000383 9 7 -0.000000070 -0.000000272 0.000000016 10 7 -0.000000616 -0.000000429 0.000000122 11 6 0.000000381 0.000000033 0.000000112 12 6 0.000000890 -0.000000432 0.000000474 13 6 0.000000219 -0.000000718 0.000000402 14 6 0.000000077 -0.000000144 0.000000136 15 6 0.000000334 0.000000106 0.000000146 16 6 0.000000389 0.000000903 -0.000000164 17 6 0.000000938 0.000001419 -0.000000146 18 6 0.000001273 0.000001264 0.000000099 19 6 0.000001374 0.000000852 0.000000345 20 6 0.000001123 0.000000177 0.000000533 21 6 0.000000064 -0.000000247 0.000000119 22 6 -0.000000353 -0.000000132 -0.000000161 23 6 -0.000001249 0.000000054 -0.000000583 24 6 -0.000000750 -0.000000105 -0.000000287 25 6 -0.000000720 -0.000000192 -0.000000253 26 6 -0.000001235 -0.000000090 -0.000000461 27 6 -0.000001134 -0.000000056 -0.000000419 28 6 -0.000000661 -0.000000308 -0.000000075 29 6 -0.000000233 -0.000000537 0.000000191 30 6 -0.000000220 -0.000000334 0.000000074 31 6 -0.000000567 -0.000000605 -0.000000510 32 1 0.000000172 0.000000247 -0.000000006 33 1 0.000001245 -0.000000723 0.000000847 34 1 -0.000000103 0.000001018 -0.000000425 35 1 0.000001580 0.000001564 0.000000037 36 1 0.000000371 -0.000000572 0.000000377 37 1 -0.000001621 0.000000199 -0.000000789 38 1 -0.000001583 0.000000071 -0.000000748 39 1 -0.000001508 -0.000000070 -0.000000678 40 1 0.000000211 -0.000000642 0.000000313 41 1 0.000000136 -0.000000474 0.000000230 42 1 0.000000615 -0.000000885 0.000000613 43 1 -0.000000145 -0.000001067 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 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 0.000000275 RMS 0.000000069 Search for a local minimum. Step number 148 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 2.91D-11 DEPred=-8.85D-12 R=-3.29D+00 Trust test=-3.29D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.12255546D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32659 0.67341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55803 R5 1.85480 0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 -0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 0.00000 -0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 -0.00000 0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08084 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 -0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 -0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 -0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 -0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 -0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 0.00000 -0.00000 1.73458 D7 2.95564 0.00000 -0.00000 0.00000 -0.00000 2.95563 D8 -0.00823 0.00000 -0.00000 0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 -0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02773 -0.00000 0.00000 -0.00000 -0.00000 -3.02773 D22 1.18529 -0.00000 0.00000 -0.00000 -0.00000 1.18529 D23 2.25164 -0.00000 -0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 0.00000 -0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 -0.00000 0.00000 -0.00000 -0.00793 D27 -3.12561 0.00000 -0.00000 0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 -0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 0.00000 -0.54577 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85795 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 -0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36107 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31373 -0.00000 -0.00000 0.00000 -0.00000 2.31373 D62 -0.03863 -0.00000 -0.00000 0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09332 -0.00000 -0.00002 -0.00000 -0.00002 -0.09334 D76 3.02134 -0.00000 -0.00002 -0.00000 -0.00002 3.02132 D77 1.24515 -0.00000 -0.00002 -0.00000 -0.00002 1.24513 D78 -1.92337 -0.00000 -0.00002 -0.00000 -0.00002 -1.92339 D79 -2.68965 -0.00000 -0.00002 -0.00000 -0.00002 -2.68967 D80 0.42502 -0.00000 -0.00002 -0.00000 -0.00002 0.42500 D81 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D84 -0.00079 0.00000 -0.00000 0.00000 0.00000 -0.00079 D85 -3.13929 0.00000 0.00001 0.00000 0.00001 -3.13928 D86 0.00230 -0.00000 0.00001 0.00000 0.00001 0.00231 D87 0.00176 -0.00000 0.00001 0.00000 0.00001 0.00177 D88 -3.13984 -0.00000 0.00001 0.00000 0.00001 -3.13983 D89 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D90 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14106 D93 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D94 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D95 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00000 0.00000 3.14153 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 0.000019 0.000004 NO Predicted change in Energy=-2.585538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728824 5.277936 7.316778 2 9 0 -1.125661 7.880325 3.771349 3 9 0 3.832374 9.717972 3.954485 4 8 0 3.138739 5.678177 4.877469 5 1 0 3.377160 5.429821 3.958308 6 7 0 5.322744 7.403087 0.970487 7 7 0 4.498323 5.999970 2.520859 8 7 0 4.998408 7.112423 3.111068 9 7 0 2.015984 7.547904 8.471432 10 7 0 -0.444541 9.372459 15.439510 11 6 0 4.713143 6.224588 1.238929 12 6 0 5.480131 7.934849 2.169666 13 6 0 4.933346 7.261390 4.555593 14 6 0 3.529274 6.988483 5.058574 15 6 0 2.380147 8.045003 4.919167 16 6 0 1.043547 7.521100 4.564346 17 6 0 0.089440 8.349172 4.105252 18 6 0 0.282147 9.779905 4.196168 19 6 0 1.557731 10.217356 4.183363 20 6 0 2.589045 9.396523 4.382473 21 6 0 3.037537 7.616462 6.290599 22 6 0 2.288282 6.928978 7.362203 23 6 0 1.086599 5.483353 8.893700 24 6 0 1.331599 6.744130 9.356560 25 6 0 0.942201 7.293464 10.668430 26 6 0 0.248466 6.521591 11.607208 27 6 0 -0.110334 7.050892 12.833850 28 6 0 0.222775 8.373314 13.143685 29 6 0 0.915605 9.154607 12.215031 30 6 0 1.269290 8.614598 10.990474 31 6 0 -0.146547 8.926229 14.413898 32 1 0 4.420064 5.514101 0.479342 33 1 0 5.925484 8.891629 2.398550 34 1 0 0.837033 6.467198 4.690613 35 1 0 -0.579586 10.399884 4.437270 36 1 0 3.644143 8.421698 6.691006 37 1 0 0.575960 4.668846 9.384832 38 1 0 -0.017336 5.494951 11.384288 39 1 0 -0.647546 6.444875 13.553986 40 1 0 1.173604 10.179482 12.455463 41 1 0 1.805876 9.213412 10.265664 42 1 0 5.276786 8.258760 4.810337 43 1 0 5.594742 6.525098 5.018733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243146 0.000000 3 F 5.953474 5.290804 0.000000 4 O 2.845748 4.925248 4.201544 0.000000 5 H 3.744249 5.129846 4.312247 0.981520 0.000000 6 N 7.596574 7.046595 4.060066 4.796843 4.075065 7 N 5.585007 6.060418 4.040088 2.739641 1.910062 8 N 5.634139 6.207243 2.976553 2.938640 2.485440 9 N 2.562897 5.663146 5.330223 4.203930 5.167917 10 N 9.352401 11.782885 12.260391 11.749227 12.726657 11 C 6.836853 6.576188 4.511511 4.002035 3.132336 12 C 6.901033 6.797415 3.013338 4.231653 3.727854 13 C 4.671959 6.140822 2.758308 2.414702 2.476512 14 C 3.356647 4.911288 2.959897 1.379209 1.913936 15 C 3.718793 3.692600 2.416279 2.485772 2.959131 16 C 3.616251 2.337382 3.602185 2.807888 3.191626 17 C 4.736451 1.344537 3.988221 4.126592 4.399239 18 C 5.665580 2.402249 3.558983 5.044646 5.344053 19 C 5.851960 3.582187 2.340037 4.856492 5.126545 20 C 5.129608 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873240 3.241225 2.400860 3.215016 22 C 1.743845 5.045226 4.666396 2.908897 3.875516 23 C 1.715031 6.072730 7.061665 4.514349 5.441289 24 C 2.543270 6.206743 6.654324 4.946137 5.920545 25 C 3.989323 7.224278 7.701195 6.400716 7.377529 26 C 4.705945 8.070630 9.034678 7.372544 8.335847 27 C 6.079799 9.156843 10.074789 8.703150 9.672938 28 C 6.767746 9.481666 9.963870 9.170438 10.148174 29 C 6.299427 8.779883 8.778470 8.418296 9.386520 30 C 4.984027 7.641382 7.569146 7.034646 8.002330 31 C 8.197326 10.738549 11.218644 10.596529 11.574141 32 H 7.351808 6.869599 5.485848 4.583910 3.632899 33 H 7.406734 7.254375 2.735852 4.923135 4.572845 34 H 3.017678 2.587304 4.481238 2.440352 2.839835 35 H 6.313055 2.662672 4.490376 6.026129 6.370774 36 H 3.734070 5.618586 3.033859 3.327350 4.060818 37 H 2.444776 6.687324 8.098553 5.282320 6.154101 38 H 4.431794 8.054516 9.373160 7.234160 8.165293 39 H 6.775813 9.898945 11.087528 9.497670 10.454933 40 H 7.123166 9.272895 8.919006 9.030476 9.980811 41 H 4.918316 7.248942 6.647725 6.580810 7.521119 42 H 5.268358 6.497233 2.224434 3.351889 3.512468 43 H 4.667092 6.968244 3.799080 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198768 6.630794 6.149634 0.000000 10 N 15.700084 14.237175 13.664697 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201548 14.603329 13 C 3.608974 2.433222 1.453643 4.891511 12.322254 14 C 4.483401 2.890711 2.442641 3.774996 11.368306 15 C 4.966186 3.797461 3.315753 3.605317 10.973542 16 C 5.589389 4.292453 4.233197 4.026372 11.131538 17 C 6.173273 5.240926 5.159062 4.839125 11.392877 18 C 6.439090 5.905142 5.525940 5.125026 11.274166 19 C 5.693681 5.403457 4.756961 5.071834 11.464021 20 C 4.805054 4.318277 3.555082 4.523867 11.465657 21 C 5.794074 4.354065 3.769415 2.409212 9.945399 22 C 7.091316 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247058 7.169027 2.303136 7.766413 24 C 9.310729 7.570253 7.251710 1.377638 6.860399 25 C 10.641958 8.983432 8.579004 2.458567 5.385952 26 C 11.818001 10.044656 9.751688 3.743064 4.826412 27 C 13.053036 11.344688 10.983420 4.878416 3.505829 28 C 13.233962 11.694336 11.182572 5.072164 2.591219 29 C 12.203707 10.805766 10.184397 4.219818 3.506383 30 C 10.876506 9.433839 8.845783 2.835659 4.827576 31 C 14.593094 13.098938 12.550474 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197467 33 H 2.149049 3.226985 2.129020 7.346406 14.521538 34 H 5.902273 4.281493 4.497590 4.105173 11.208112 35 H 7.472407 6.986919 6.609101 5.580791 11.050933 36 H 6.048107 4.897399 4.045267 2.565996 9.703485 37 H 10.040380 8.016916 8.055385 3.346183 7.734632 38 H 11.857684 9.960251 9.809183 4.102894 5.626935 39 H 13.960909 12.182274 11.890204 5.843237 3.488146 40 H 12.523115 11.279115 10.552426 4.848434 3.489157 41 H 10.101779 8.806673 8.111390 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953964 12.122427 43 H 4.151282 2.777997 2.083207 5.076886 12.376308 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722386 4.145092 2.695378 1.567214 0.000000 16 C 5.119108 5.058552 3.898469 2.589745 1.478807 17 C 5.840231 5.742622 4.984928 3.820047 2.449963 18 C 6.404628 5.876221 5.301486 4.368021 2.816774 19 C 5.879499 4.964880 4.502340 3.883117 2.436574 20 C 4.945182 3.923185 3.175611 2.672040 1.469110 21 C 5.501303 4.801013 2.594304 1.467668 1.580075 22 C 6.623488 6.177549 3.870907 2.617309 2.687448 23 C 8.502750 8.397951 6.064491 4.789599 4.902267 24 C 8.809126 8.383291 6.024070 4.833442 4.741538 25 C 10.211660 9.655733 7.300483 6.185180 5.973820 26 C 11.292597 10.882776 8.498275 7.339366 7.182948 27 C 12.585344 12.073089 9.696007 8.585194 8.356611 28 C 12.903629 12.176253 9.858051 8.844191 8.509097 29 C 11.978360 11.100994 8.854010 7.920747 7.523679 30 C 10.614372 9.797953 7.527561 6.552802 6.198323 31 C 14.300183 13.511608 11.214418 10.236630 9.864616 32 H 1.080583 3.137030 4.464560 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054567 4.431670 34 H 5.195884 5.483387 4.174776 2.766820 2.218762 35 H 7.461598 6.923769 6.344805 5.376467 3.812834 36 H 5.974545 4.904119 2.751063 2.175347 2.208846 37 H 9.267812 9.315379 7.002117 5.728811 5.881810 38 H 11.217758 11.003840 8.617461 7.404305 7.351767 39 H 13.433024 13.014269 10.619987 9.482266 9.289103 40 H 12.408874 11.374628 9.222736 8.393189 7.925119 41 H 9.943199 8.982207 6.796791 5.918969 5.502726 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639136 3.742177 4.081580 3.659907 2.647774 22 C 3.118970 4.178467 4.709155 4.631647 3.880467 23 C 4.785140 5.668904 6.416720 6.694775 6.158036 24 C 4.863329 5.629863 6.078398 6.235094 5.775630 25 C 6.109168 6.702017 6.964786 7.140316 6.829949 26 C 7.157728 7.722997 8.095755 8.395613 8.120365 27 C 8.362848 8.826882 9.067033 9.361616 9.176840 28 C 8.660542 9.039448 9.057598 9.244996 9.132635 29 C 7.824174 8.191446 8.068112 8.127081 8.012983 30 C 6.522409 6.990621 6.963834 6.999199 6.783718 31 C 10.020198 10.327481 10.262287 10.451574 10.408368 32 H 5.667113 6.319744 7.009581 6.635762 5.801746 33 H 5.513830 6.104630 5.988966 4.901058 3.914421 34 H 1.081342 2.107931 3.395055 3.852324 3.427163 35 H 3.307281 2.182487 1.088618 2.160071 3.324148 36 H 3.478053 4.396282 4.401358 3.723677 2.718977 37 H 5.620593 6.454104 7.289134 7.668449 7.171264 38 H 7.193216 7.819356 8.373743 8.754156 8.428576 39 H 9.210412 9.666854 9.977751 10.339412 10.163877 40 H 8.327883 8.616929 8.316869 8.281100 8.233448 41 H 5.995839 6.453196 6.283426 6.169592 5.937913 42 H 4.304063 5.235826 5.257138 4.249772 2.949834 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332615 7.343034 9.050654 9.479271 10.912341 33 H 5.011421 6.459031 8.787384 8.609845 9.786632 34 H 2.953470 3.075185 4.323907 4.700250 6.035568 35 H 4.926037 5.369086 6.841652 6.420014 7.126923 36 H 1.084759 2.125342 4.475127 3.907336 4.938958 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228562 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148674 6.475677 6.206992 7.351033 43 H 3.057452 4.072793 6.035225 6.085976 7.359049 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248399 13.644702 12.777359 11.402822 33 H 11.074520 12.194871 12.175692 11.024126 9.776403 34 H 6.941805 8.218912 8.687060 7.990320 6.669815 35 H 8.193585 9.051988 8.975100 8.017473 7.039181 36 H 6.269774 7.328693 7.303778 6.204589 4.915543 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631292 9.739443 9.746837 8.640135 7.374329 43 H 8.484732 9.690222 9.914069 8.977491 7.664022 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462516 4.166214 0.000000 34 H 10.077526 5.610821 6.084715 0.000000 35 H 10.094170 8.033216 6.981915 4.187721 0.000000 36 H 8.617827 6.902242 4.883700 3.962513 5.180002 37 H 6.628637 9.736495 9.759991 5.033678 7.658880 38 H 4.579181 11.773220 11.295929 6.817660 8.522648 39 H 2.673493 14.053232 13.177067 8.986872 9.937868 40 H 2.673744 13.256423 11.197341 8.613201 8.210583 41 H 4.593721 10.783829 8.886293 6.289797 6.408457 42 H 11.049273 5.198523 2.576441 4.789096 6.246653 43 H 11.269292 4.796671 3.546156 4.769361 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633187 2.243273 0.000000 39 H 8.332282 4.693942 2.450941 0.000000 40 H 6.513243 6.336644 4.950816 4.297747 0.000000 41 H 4.096854 4.789743 4.289799 4.949459 2.475536 42 H 2.495794 7.477382 8.881621 10.716309 8.886688 43 H 3.193497 6.906276 8.548503 10.574646 9.391802 41 42 43 41 H 0.000000 42 H 6.535990 0.000000 43 H 7.008054 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200907 0.0637570 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3193173343 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000021 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2008. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2753 1316. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2273. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1162 218. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000996 0.000000065 -0.000000481 2 9 0.000000640 0.000001947 -0.000000443 3 9 0.000001290 -0.000000158 0.000000659 4 8 -0.000000465 -0.000000011 -0.000000217 5 1 -0.000000415 0.000000037 -0.000000199 6 7 0.000000868 -0.000000185 0.000000415 7 7 0.000000054 -0.000000114 0.000000079 8 7 0.000000370 -0.000000463 0.000000335 9 7 -0.000000313 -0.000000214 -0.000000031 10 7 -0.000000616 -0.000000521 -0.000000135 11 6 0.000000310 -0.000000031 0.000000186 12 6 0.000000912 -0.000000528 0.000000664 13 6 0.000000257 -0.000000698 0.000000375 14 6 -0.000000002 -0.000000300 0.000000064 15 6 0.000000590 0.000000372 0.000000129 16 6 0.000000328 0.000000876 -0.000000187 17 6 0.000000690 0.000001374 -0.000000219 18 6 0.000001342 0.000001283 0.000000123 19 6 0.000001528 0.000000726 0.000000393 20 6 0.000001183 0.000000336 0.000000355 21 6 0.000000131 -0.000000252 0.000000172 22 6 -0.000000359 -0.000000125 -0.000000088 23 6 -0.000001142 0.000000092 -0.000000552 24 6 -0.000000753 -0.000000119 -0.000000295 25 6 -0.000000707 -0.000000191 -0.000000252 26 6 -0.000001180 -0.000000080 -0.000000507 27 6 -0.000001157 -0.000000138 -0.000000459 28 6 -0.000000681 -0.000000355 -0.000000147 29 6 -0.000000201 -0.000000470 0.000000099 30 6 -0.000000214 -0.000000397 0.000000046 31 6 -0.000000630 -0.000000418 -0.000000079 32 1 0.000000159 0.000000263 -0.000000042 33 1 0.000001247 -0.000000705 0.000000829 34 1 -0.000000114 0.000000934 -0.000000414 35 1 0.000001552 0.000001597 0.000000099 36 1 0.000000391 -0.000000571 0.000000390 37 1 -0.000001593 0.000000197 -0.000000794 38 1 -0.000001575 0.000000071 -0.000000736 39 1 -0.000001529 -0.000000072 -0.000000660 40 1 0.000000189 -0.000000618 0.000000319 41 1 0.000000143 -0.000000473 0.000000243 42 1 0.000000601 -0.000000899 0.000000615 43 1 -0.000000132 -0.000001063 0.000000349 ------------------------------------------------------------------- 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 0.000000090 RMS 0.000000021 Search for a local minimum. Step number 149 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -8.19D-12 DEPred=-2.59D-11 R= 3.17D-01 Trust test= 3.17D-01 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.05581281D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89524 0.10476 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08084 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 0.00000 2.02652 A46 2.14696 -0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95563 -0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54577 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92430 0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36107 -0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 -0.00000 -0.00000 -0.00000 -0.00000 0.30109 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31373 0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09334 0.00000 0.00000 0.00001 0.00002 -0.09333 D76 3.02132 0.00000 0.00000 0.00001 0.00001 3.02134 D77 1.24513 0.00000 0.00000 0.00001 0.00001 1.24514 D78 -1.92339 0.00000 0.00000 0.00001 0.00001 -1.92338 D79 -2.68967 0.00000 0.00000 0.00001 0.00001 -2.68965 D80 0.42500 0.00000 0.00000 0.00001 0.00001 0.42501 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14029 0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13928 -0.00000 -0.00000 -0.00003 -0.00003 -3.13930 D86 0.00231 -0.00000 -0.00000 -0.00003 -0.00003 0.00228 D87 0.00177 -0.00000 -0.00000 -0.00003 -0.00003 0.00175 D88 -3.13983 0.00000 -0.00000 -0.00003 -0.00003 -3.13985 D89 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14153 -0.00000 -0.00000 0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000084 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.167962D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728854 5.277927 7.316788 2 9 0 -1.125667 7.880323 3.771379 3 9 0 3.832369 9.717970 3.954475 4 8 0 3.138744 5.678176 4.877467 5 1 0 3.377161 5.429821 3.958305 6 7 0 5.322736 7.403089 0.970478 7 7 0 4.498318 5.999973 2.520852 8 7 0 4.998405 7.112425 3.111060 9 7 0 2.015989 7.547904 8.471431 10 7 0 -0.444566 9.372467 15.439497 11 6 0 4.713134 6.224590 1.238922 12 6 0 5.480127 7.934850 2.169657 13 6 0 4.933348 7.261392 4.555586 14 6 0 3.529278 6.988482 5.058572 15 6 0 2.380150 8.045002 4.919172 16 6 0 1.043548 7.521098 4.564360 17 6 0 0.089437 8.349170 4.105274 18 6 0 0.282145 9.779903 4.196189 19 6 0 1.557728 10.217354 4.183374 20 6 0 2.589044 9.396521 4.382476 21 6 0 3.037547 7.616460 6.290600 22 6 0 2.288296 6.928975 7.362206 23 6 0 1.086624 5.483346 8.893707 24 6 0 1.331610 6.744128 9.356562 25 6 0 0.942203 7.293464 10.668428 26 6 0 0.248446 6.521599 11.607195 27 6 0 -0.110361 7.050902 12.833834 28 6 0 0.222762 8.373318 13.143676 29 6 0 0.915614 9.154604 12.215033 30 6 0 1.269306 8.614593 10.990478 31 6 0 -0.146566 8.926235 14.413886 32 1 0 4.420053 5.514103 0.479336 33 1 0 5.925481 8.891629 2.398539 34 1 0 0.837035 6.467196 4.690629 35 1 0 -0.579586 10.399882 4.437299 36 1 0 3.644155 8.421695 6.691005 37 1 0 0.575994 4.668836 9.384843 38 1 0 -0.017370 5.494964 11.384268 39 1 0 -0.647590 6.444891 13.553963 40 1 0 1.173624 10.179475 12.455470 41 1 0 1.805908 9.213402 10.265676 42 1 0 5.276787 8.258762 4.810328 43 1 0 5.594747 6.525100 5.018723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243155 0.000000 3 F 5.953479 5.290803 0.000000 4 O 2.845747 4.925249 4.201543 0.000000 5 H 3.744249 5.129850 4.312244 0.981520 0.000000 6 N 7.596575 7.046609 4.060062 4.796843 4.075065 7 N 5.585005 6.060424 4.040083 2.739640 1.910061 8 N 5.634136 6.207249 2.976550 2.938640 2.485439 9 N 2.562897 5.663125 5.330226 4.203931 5.167918 10 N 9.352401 11.782841 12.260394 11.749228 12.726658 11 C 6.836853 6.576198 4.511505 4.002035 3.132335 12 C 6.901032 6.797425 3.013336 4.231653 3.727854 13 C 4.671954 6.140824 2.758308 2.414702 2.476512 14 C 3.356645 4.911288 2.959898 1.379209 1.913936 15 C 3.718797 3.692601 2.416279 2.485773 2.959132 16 C 3.616258 2.337382 3.602184 2.807889 3.191628 17 C 4.736460 1.344537 3.988220 4.126593 4.399242 18 C 5.665589 2.402249 3.558983 5.044647 5.344055 19 C 5.851966 3.582186 2.340037 4.856492 5.126545 20 C 5.129614 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873238 3.241229 2.400861 3.215016 22 C 1.743846 5.045219 4.666400 2.908898 3.875517 23 C 1.715031 6.072724 7.061669 4.514348 5.441289 24 C 2.543270 6.206723 6.654327 4.946137 5.920545 25 C 3.989323 7.224249 7.701198 6.400717 7.377530 26 C 4.705945 8.070584 9.034679 7.372545 8.335848 27 C 6.079798 9.156794 10.074790 8.703151 9.672938 28 C 6.767746 9.481627 9.963873 9.170439 10.148175 29 C 6.299427 8.779858 8.778476 8.418297 9.386521 30 C 4.984027 7.641364 7.569153 7.034646 8.002330 31 C 8.197326 10.738507 11.218648 10.596530 11.574142 32 H 7.351808 6.869611 5.485842 4.583910 3.632899 33 H 7.406733 7.254386 2.735853 4.923136 4.572846 34 H 3.017684 2.587305 4.481237 2.440353 2.839839 35 H 6.313064 2.662673 4.490376 6.026129 6.370776 36 H 3.734068 5.618585 3.033867 3.327350 4.060818 37 H 2.444776 6.687322 8.098558 5.282319 6.154101 38 H 4.431794 8.054461 9.373159 7.234161 8.165294 39 H 6.775813 9.898887 11.087527 9.497671 10.454934 40 H 7.123166 9.272878 8.919015 9.030477 9.980812 41 H 4.918316 7.248939 6.647735 6.580810 7.521120 42 H 5.268353 6.497233 2.224436 3.351889 3.512467 43 H 4.667084 6.968246 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149636 0.000000 10 N 15.700086 14.237176 13.664701 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201551 14.603334 13 C 3.608974 2.433222 1.453643 4.891515 12.322261 14 C 4.483403 2.890711 2.442641 3.774997 11.368308 15 C 4.966190 3.797461 3.315754 3.605310 10.973533 16 C 5.589397 4.292456 4.233200 4.026358 11.131516 17 C 6.173284 5.240931 5.159067 4.839107 11.392844 18 C 6.439100 5.905145 5.525944 5.125010 11.274133 19 C 5.693687 5.403457 4.756963 5.071824 11.464001 20 C 4.805056 4.318276 3.555082 4.523863 11.465648 21 C 5.794076 4.354065 3.769415 2.409212 9.945400 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247057 7.169026 2.303136 7.766413 24 C 9.310731 7.570253 7.251711 1.377638 6.860398 25 C 10.641960 8.983433 8.579007 2.458567 5.385952 26 C 11.818003 10.044657 9.751692 3.743064 4.826412 27 C 13.053038 11.344689 10.983424 4.878416 3.505829 28 C 13.233965 11.694338 11.182576 5.072164 2.591219 29 C 12.203710 10.805767 10.184399 4.219818 3.506383 30 C 10.876508 9.433839 8.845785 2.835659 4.827576 31 C 14.593096 13.098940 12.550479 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197466 33 H 2.149049 3.226985 2.129020 7.346410 14.521545 34 H 5.902281 4.281497 4.497594 4.105159 11.208089 35 H 7.472417 6.986922 6.609105 5.580771 11.050890 36 H 6.048108 4.897398 4.045267 2.566000 9.703490 37 H 10.040380 8.016915 8.055383 3.346183 7.734631 38 H 11.857685 9.960252 9.809187 4.102894 5.626935 39 H 13.960910 12.182276 11.890209 5.843237 3.488146 40 H 12.523118 11.279116 10.552428 4.848434 3.489157 41 H 10.101782 8.806673 8.111391 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953968 12.122436 43 H 4.151282 2.777998 2.083207 5.076891 12.376321 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722388 4.145096 2.695377 1.567214 0.000000 16 C 5.119115 5.058559 3.898470 2.589745 1.478807 17 C 5.840239 5.742631 4.984929 3.820047 2.449963 18 C 6.404634 5.876229 5.301486 4.368021 2.816774 19 C 5.879502 4.964886 4.502340 3.883116 2.436574 20 C 4.945183 3.923188 3.175611 2.672040 1.469111 21 C 5.501304 4.801015 2.594304 1.467668 1.580074 22 C 6.623489 6.177551 3.870907 2.617309 2.687446 23 C 8.502750 8.397952 6.064490 4.789599 4.902267 24 C 8.809126 8.383294 6.024073 4.833443 4.741533 25 C 10.211660 9.655736 7.300487 6.185181 5.973814 26 C 11.292597 10.882780 8.498282 7.339367 7.182937 27 C 12.585344 12.073094 9.696015 8.585195 8.356600 28 C 12.903629 12.176257 9.858058 8.844192 8.509089 29 C 11.978362 11.100998 8.854014 7.920748 7.523674 30 C 10.614373 9.797957 7.527563 6.552803 6.198320 31 C 14.300184 13.511613 11.214425 10.236632 9.864607 32 H 1.080583 3.137030 4.464561 4.892512 5.502617 33 H 3.150809 1.079886 2.880078 4.054569 4.431675 34 H 5.195891 5.483394 4.174777 2.766820 2.218763 35 H 7.461606 6.923778 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267812 9.315379 7.002115 5.728811 5.881811 38 H 11.217758 11.003844 8.617470 7.404306 7.351753 39 H 13.433024 13.014274 10.619997 9.482267 9.289089 40 H 12.408876 11.374632 9.222739 8.393190 7.925116 41 H 9.943201 8.982210 6.796790 5.918969 5.502728 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639134 3.742175 4.081579 3.659907 2.647775 22 C 3.118966 4.178462 4.709151 4.631645 3.880468 23 C 4.785137 5.668900 6.416718 6.694775 6.158037 24 C 4.863317 5.629847 6.078384 6.235086 5.775627 25 C 6.109151 6.701994 6.964764 7.140303 6.829944 26 C 7.157703 7.722961 8.095721 8.395591 8.120355 27 C 8.362822 8.826845 9.066996 9.361592 9.176829 28 C 8.660522 9.039418 9.057568 9.244978 9.132627 29 C 7.824161 8.191428 8.068094 8.127071 8.012980 30 C 6.522399 6.990607 6.963821 6.999193 6.783718 31 C 10.020177 10.327449 10.262256 10.451555 10.408359 32 H 5.667119 6.319752 7.009588 6.635764 5.801746 33 H 5.513838 6.104639 5.988975 4.901066 3.914426 34 H 1.081342 2.107931 3.395056 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396282 4.401358 3.723678 2.718980 37 H 5.620593 6.454104 7.289135 7.668451 7.171267 38 H 7.193185 7.819314 8.373703 8.754129 8.428562 39 H 9.210381 9.666810 9.977708 10.339383 10.163863 40 H 8.327875 8.616917 8.316858 8.281096 8.233448 41 H 5.995839 6.453195 6.283427 6.169595 5.937919 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332616 7.343034 9.050654 9.479271 10.912340 33 H 5.011423 6.459034 8.787385 8.609848 9.786637 34 H 2.953468 3.075179 4.323902 4.700237 6.035550 35 H 4.926035 5.369081 6.841649 6.419997 7.126896 36 H 1.084759 2.125342 4.475127 3.907338 4.938962 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475676 6.206994 7.351038 43 H 3.057451 4.072793 6.035223 6.085980 7.359057 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248397 13.644702 12.777360 11.402823 33 H 11.074526 12.194878 12.175698 11.024131 9.776407 34 H 6.941779 8.218885 8.687039 7.990306 6.669804 35 H 8.193542 9.051941 8.975062 8.017449 7.039163 36 H 6.269780 7.328698 7.303782 6.204593 4.915546 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631301 9.739453 9.746845 8.640139 7.374332 43 H 8.484746 9.690236 9.914080 8.977496 7.664025 31 32 33 34 35 31 C 0.000000 32 H 15.055509 0.000000 33 H 13.462523 4.166214 0.000000 34 H 10.077504 5.610828 6.084721 0.000000 35 H 10.094129 8.033224 6.981925 4.187721 0.000000 36 H 8.617832 6.902242 4.883702 3.962512 5.180001 37 H 6.628636 9.736495 9.759992 5.033676 7.658881 38 H 4.579181 11.773217 11.295935 6.817628 8.522599 39 H 2.673493 14.053229 13.177074 8.986841 9.937814 40 H 2.673744 13.256424 11.197346 8.613192 8.210566 41 H 4.593721 10.783831 8.886296 6.289794 6.408455 42 H 11.049281 5.198523 2.576441 4.789095 6.246651 43 H 11.269304 4.796672 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633193 2.243272 0.000000 39 H 8.332288 4.693942 2.450941 0.000000 40 H 6.513246 6.336644 4.950816 4.297747 0.000000 41 H 4.096855 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477380 8.881631 10.716320 8.886691 43 H 3.193494 6.906273 8.548521 10.574664 9.391804 41 42 43 41 H 0.000000 42 H 6.535989 0.000000 43 H 7.008050 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200912 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3195787914 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1679 174. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2227 2134. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001071 0.000000134 -0.000000530 2 9 0.000000488 0.000001877 -0.000000516 3 9 0.000001465 -0.000000082 0.000000648 4 8 -0.000000452 -0.000000041 -0.000000230 5 1 -0.000000426 0.000000027 -0.000000195 6 7 0.000000869 -0.000000194 0.000000471 7 7 0.000000028 -0.000000214 0.000000048 8 7 0.000000433 -0.000000399 0.000000379 9 7 -0.000000186 -0.000000277 -0.000000017 10 7 -0.000000554 -0.000000588 -0.000000240 11 6 0.000000341 -0.000000015 0.000000164 12 6 0.000000892 -0.000000497 0.000000548 13 6 0.000000177 -0.000000713 0.000000404 14 6 0.000000023 -0.000000094 0.000000147 15 6 0.000000352 0.000000139 0.000000017 16 6 0.000000392 0.000000949 -0.000000157 17 6 0.000001004 0.000001399 -0.000000114 18 6 0.000001272 0.000001202 0.000000108 19 6 0.000001487 0.000000938 0.000000341 20 6 0.000001065 0.000000122 0.000000520 21 6 0.000000105 -0.000000296 0.000000204 22 6 -0.000000314 -0.000000130 -0.000000135 23 6 -0.000001196 0.000000097 -0.000000602 24 6 -0.000000729 -0.000000060 -0.000000243 25 6 -0.000000718 -0.000000163 -0.000000234 26 6 -0.000001125 -0.000000071 -0.000000562 27 6 -0.000001151 -0.000000243 -0.000000441 28 6 -0.000000649 -0.000000419 -0.000000224 29 6 -0.000000170 -0.000000376 0.000000024 30 6 -0.000000268 -0.000000474 -0.000000016 31 6 -0.000000737 -0.000000267 0.000000215 32 1 0.000000170 0.000000262 -0.000000022 33 1 0.000001234 -0.000000721 0.000000848 34 1 -0.000000106 0.000001023 -0.000000438 35 1 0.000001573 0.000001588 0.000000067 36 1 0.000000361 -0.000000554 0.000000376 37 1 -0.000001611 0.000000184 -0.000000791 38 1 -0.000001536 0.000000059 -0.000000712 39 1 -0.000001487 -0.000000079 -0.000000619 40 1 0.000000155 -0.000000603 0.000000327 41 1 0.000000100 -0.000000456 0.000000225 42 1 0.000000613 -0.000000888 0.000000619 43 1 -0.000000115 -0.000001088 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001877 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 0.000000282 RMS 0.000000058 Search for a local minimum. Step number 150 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -6.82D-12 DEPred=-5.17D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-8.08845325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04260 0.95740 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 0.00000 0.00000 3.29539 R2 3.24094 0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 -0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 -0.00000 0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 -0.00000 -0.00000 0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 0.00000 2.54843 R30 2.05719 -0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 -0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 -0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 -0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 -0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 -0.00000 0.00000 2.03338 A38 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 0.00000 -0.00000 2.11432 A43 2.10717 0.00000 0.00000 -0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 -0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 0.00000 0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 -0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 0.00000 -0.00000 -3.02773 D22 1.18529 -0.00000 -0.00000 0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 0.00000 -0.00000 2.25165 D24 0.09529 -0.00000 -0.00000 0.00000 -0.00000 0.09529 D25 -1.97488 0.00000 -0.00000 0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 0.00000 -0.00000 0.00000 0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 0.00000 0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85794 -0.00000 0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 -0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03862 D40 -2.56382 -0.00000 -0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 0.00001 0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 0.00000 -0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 0.00001 0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 0.00000 0.00000 -2.56588 D61 2.31373 0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 0.00000 0.00000 3.13344 D64 -0.20372 -0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 0.00000 2.92332 D67 -2.84763 0.00000 -0.00000 0.00000 0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 -0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09333 -0.00000 -0.00001 0.00003 0.00001 -0.09332 D76 3.02134 -0.00000 -0.00001 0.00002 0.00001 3.02135 D77 1.24514 0.00000 -0.00001 0.00002 0.00001 1.24515 D78 -1.92338 -0.00000 -0.00001 0.00002 0.00001 -1.92337 D79 -2.68965 0.00000 -0.00001 0.00002 0.00001 -2.68965 D80 0.42501 -0.00000 -0.00001 0.00002 0.00001 0.42502 D81 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D82 -3.13558 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14029 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13930 0.00000 0.00003 0.00000 0.00003 -3.13928 D86 0.00228 0.00000 0.00002 0.00000 0.00003 0.00231 D87 0.00175 0.00000 0.00003 0.00000 0.00003 0.00177 D88 -3.13985 0.00000 0.00003 0.00000 0.00003 -3.13983 D89 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D93 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000021 0.000004 NO Predicted change in Energy=-2.229432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728863 5.277921 7.316790 2 9 0 -1.125666 7.880348 3.771400 3 9 0 3.832381 9.717968 3.954480 4 8 0 3.138738 5.678174 4.877462 5 1 0 3.377154 5.429820 3.958299 6 7 0 5.322728 7.403086 0.970473 7 7 0 4.498310 5.999968 2.520846 8 7 0 4.998402 7.112418 3.111055 9 7 0 2.015993 7.547900 8.471430 10 7 0 -0.444590 9.372474 15.439484 11 6 0 4.713124 6.224588 1.238916 12 6 0 5.480123 7.934844 2.169652 13 6 0 4.933349 7.261382 4.555581 14 6 0 3.529279 6.988477 5.058570 15 6 0 2.380157 8.045003 4.919176 16 6 0 1.043551 7.521108 4.564369 17 6 0 0.089441 8.349187 4.105290 18 6 0 0.282158 9.779919 4.196209 19 6 0 1.557744 10.217363 4.183390 20 6 0 2.589056 9.396524 4.382484 21 6 0 3.037556 7.616454 6.290602 22 6 0 2.288303 6.928970 7.362207 23 6 0 1.086632 5.483341 8.893709 24 6 0 1.331614 6.744124 9.356561 25 6 0 0.942203 7.293462 10.668426 26 6 0 0.248473 6.521587 11.607205 27 6 0 -0.110340 7.050893 12.833842 28 6 0 0.222751 8.373321 13.143669 29 6 0 0.915576 9.154616 12.215013 30 6 0 1.269274 8.614602 10.990462 31 6 0 -0.146584 8.926240 14.413876 32 1 0 4.420039 5.514104 0.479328 33 1 0 5.925481 8.891622 2.398536 34 1 0 0.837033 6.467207 4.690634 35 1 0 -0.579568 10.399901 4.437326 36 1 0 3.644169 8.421685 6.691007 37 1 0 0.576000 4.668831 9.384844 38 1 0 -0.017316 5.494943 11.384291 39 1 0 -0.647548 6.444874 13.553980 40 1 0 1.173561 10.179495 12.455439 41 1 0 1.805856 9.213418 10.265650 42 1 0 5.276793 8.258750 4.810325 43 1 0 5.594746 6.525086 5.018714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243163 0.000000 3 F 5.953481 5.290803 0.000000 4 O 2.845746 4.925250 4.201544 0.000000 5 H 3.744249 5.129854 4.312245 0.981520 0.000000 6 N 7.596574 7.046613 4.060063 4.796843 4.075064 7 N 5.585004 6.060431 4.040085 2.739640 1.910061 8 N 5.634134 6.207252 2.976551 2.938639 2.485439 9 N 2.562897 5.663111 5.330225 4.203932 5.167918 10 N 9.352401 11.782805 12.260390 11.749230 12.726659 11 C 6.836853 6.576206 4.511507 4.002034 3.132335 12 C 6.901031 6.797427 3.013336 4.231652 3.727853 13 C 4.671951 6.140824 2.758309 2.414702 2.476512 14 C 3.356644 4.911289 2.959899 1.379209 1.913936 15 C 3.718801 3.692600 2.416279 2.485773 2.959134 16 C 3.616264 2.337382 3.602184 2.807890 3.191631 17 C 4.736467 1.344537 3.988220 4.126593 4.399246 18 C 5.665595 2.402249 3.558983 5.044647 5.344058 19 C 5.851971 3.582187 2.340037 4.856492 5.126547 20 C 5.129618 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873237 3.241230 2.400861 3.215017 22 C 1.743846 5.045215 4.666400 2.908898 3.875517 23 C 1.715030 6.072722 7.061670 4.514348 5.441288 24 C 2.543270 6.206711 6.654327 4.946138 5.920546 25 C 3.989324 7.224229 7.701197 6.400718 7.377530 26 C 4.705945 8.070585 9.034681 7.372545 8.335848 27 C 6.079799 9.156786 10.074791 8.703151 9.672939 28 C 6.767746 9.481597 9.963870 9.170440 10.148176 29 C 6.299428 8.779809 8.778470 8.418299 9.386522 30 C 4.984027 7.641317 7.569146 7.034648 8.002331 31 C 8.197327 10.738472 11.218644 10.596531 11.574142 32 H 7.351809 6.869621 5.485844 4.583910 3.632898 33 H 7.406731 7.254385 2.735850 4.923135 4.572844 34 H 3.017691 2.587305 4.481237 2.440353 2.839842 35 H 6.313070 2.662674 4.490376 6.026129 6.370779 36 H 3.734067 5.618583 3.033868 3.327351 4.060819 37 H 2.444776 6.687321 8.098559 5.282319 6.154100 38 H 4.431794 8.054484 9.373164 7.234160 8.165293 39 H 6.775813 9.898892 11.087529 9.497671 10.454934 40 H 7.123167 9.272813 8.919005 9.030479 9.980813 41 H 4.918316 7.248875 6.647725 6.580813 7.521121 42 H 5.268350 6.497233 2.224436 3.351889 3.512467 43 H 4.667079 6.968247 3.799081 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630795 6.149637 0.000000 10 N 15.700087 14.237179 13.664705 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197962 1.339656 7.201551 14.603336 13 C 3.608974 2.433222 1.453643 4.891517 12.322268 14 C 4.483402 2.890712 2.442641 3.774997 11.368309 15 C 4.966190 3.797463 3.315753 3.605307 10.973525 16 C 5.589399 4.292460 4.233201 4.026350 11.131498 17 C 6.173287 5.240936 5.159069 4.839095 11.392816 18 C 6.439104 5.905151 5.525945 5.124998 11.274103 19 C 5.693689 5.403462 4.756964 5.071816 11.463980 20 C 4.805057 4.318279 3.555083 4.523859 11.465637 21 C 5.794076 4.354066 3.769415 2.409212 9.945400 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247057 7.169025 2.303136 7.766413 24 C 9.310731 7.570253 7.251712 1.377638 6.860399 25 C 10.641960 8.983434 8.579008 2.458567 5.385952 26 C 11.818002 10.044657 9.751691 3.743064 4.826412 27 C 13.053037 11.344689 10.983424 4.878416 3.505828 28 C 13.233965 11.694340 11.182578 5.072164 2.591219 29 C 12.203710 10.805770 10.184404 4.219818 3.506383 30 C 10.876509 9.433842 8.845790 2.835659 4.827577 31 C 14.593097 13.098942 12.550482 6.472188 1.157498 32 H 2.150424 2.099996 3.132905 8.590079 16.197465 33 H 2.149049 3.226985 2.129020 7.346410 14.521548 34 H 5.902282 4.281500 4.497595 4.105151 11.208073 35 H 7.472421 6.986927 6.609106 5.580757 11.050851 36 H 6.048109 4.897399 4.045267 2.566002 9.703494 37 H 10.040379 8.016914 8.055382 3.346183 7.734631 38 H 11.857685 9.960250 9.809184 4.102894 5.626935 39 H 13.960910 12.182276 11.890208 5.843237 3.488146 40 H 12.523118 11.279120 10.552435 4.848434 3.489157 41 H 10.101782 8.806677 8.111398 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953970 12.122443 43 H 4.151281 2.777997 2.083207 5.076896 12.376333 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722390 4.145094 2.695377 1.567214 0.000000 16 C 5.119118 5.058559 3.898470 2.589745 1.478807 17 C 5.840245 5.742632 4.984930 3.820047 2.449963 18 C 6.404640 5.876230 5.301486 4.368021 2.816773 19 C 5.879507 4.964886 4.502340 3.883117 2.436574 20 C 4.945186 3.923187 3.175611 2.672040 1.469110 21 C 5.501305 4.801014 2.594303 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687446 23 C 8.502749 8.397950 6.064488 4.789598 4.902268 24 C 8.809126 8.383293 6.024074 4.833443 4.741531 25 C 10.211660 9.655737 7.300490 6.185181 5.973809 26 C 11.292597 10.882779 8.498281 7.339367 7.182939 27 C 12.585344 12.073093 9.696015 8.585195 8.356600 28 C 12.903630 12.176259 9.858063 8.844193 8.509082 29 C 11.978362 11.101000 8.854024 7.920750 7.523661 30 C 10.614373 9.797959 7.527572 6.552804 6.198307 31 C 14.300184 13.511614 11.214431 10.236633 9.864600 32 H 1.080583 3.137030 4.464561 4.892513 5.502619 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195893 5.483393 4.174777 2.766820 2.218762 35 H 7.461612 6.923779 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267811 9.315377 7.002113 5.728810 5.881812 38 H 11.217758 11.003841 8.617463 7.404305 7.351761 39 H 13.433024 13.014272 10.619995 9.482266 9.289093 40 H 12.408876 11.374636 9.222752 8.393192 7.925099 41 H 9.943201 8.982214 6.796804 5.918972 5.502708 42 H 4.148554 2.668222 1.085169 2.174632 2.906551 43 H 3.892870 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724303 2.345947 1.333049 0.000000 21 C 2.639134 3.742174 4.081578 3.659906 2.647776 22 C 3.118963 4.178459 4.709147 4.631644 3.880467 23 C 4.785137 5.668899 6.416717 6.694775 6.158038 24 C 4.863311 5.629838 6.078375 6.235081 5.775624 25 C 6.109141 6.701978 6.964748 7.140293 6.829939 26 C 7.157705 7.722963 8.095723 8.395593 8.120357 27 C 8.362819 8.826840 9.066991 9.361589 9.176828 28 C 8.660506 9.039395 9.057543 9.244961 9.132618 29 C 7.824135 8.191388 8.068051 8.127041 8.012963 30 C 6.522373 6.990568 6.963780 6.999164 6.783701 31 C 10.020160 10.327422 10.262227 10.451535 10.408349 32 H 5.667124 6.319760 7.009596 6.635770 5.801750 33 H 5.513835 6.104637 5.988973 4.901063 3.914423 34 H 1.081342 2.107931 3.395056 3.852323 3.427162 35 H 3.307281 2.182487 1.088618 2.160071 3.324147 36 H 3.478052 4.396280 4.401356 3.723678 2.718980 37 H 5.620594 6.454104 7.289135 7.668452 7.171268 38 H 7.193200 7.819333 8.373722 8.754145 8.428572 39 H 9.210386 9.666815 9.977713 10.339388 10.163867 40 H 8.327840 8.616864 8.316799 8.281053 8.233425 41 H 5.995801 6.453140 6.283366 6.169551 5.937893 42 H 4.304062 5.235826 5.257136 4.249770 2.949832 43 H 4.681011 5.871122 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332617 7.343035 9.050654 9.479271 10.912340 33 H 5.011421 6.459032 8.787383 8.609848 9.786637 34 H 2.953467 3.075176 4.323902 4.700231 6.035541 35 H 4.926033 5.369076 6.841647 6.419985 7.126876 36 H 1.084759 2.125343 4.475127 3.907339 4.938964 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725780 4.038933 2.673717 2.143445 42 H 2.760063 4.148674 6.475675 6.206996 7.351041 43 H 3.057450 4.072793 6.035222 6.085983 7.359062 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248398 13.644701 12.777358 11.402821 33 H 11.074524 12.194877 12.175699 11.024135 9.776410 34 H 6.941781 8.218883 8.687025 7.990283 6.669780 35 H 8.193543 9.051934 8.975030 8.017395 7.039113 36 H 6.269779 7.328699 7.303786 6.204599 4.915552 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631299 9.739453 9.746851 8.640150 7.374343 43 H 8.484743 9.690237 9.914090 8.977515 7.664043 31 32 33 34 35 31 C 0.000000 32 H 15.055509 0.000000 33 H 13.462525 4.166214 0.000000 34 H 10.077489 5.610832 6.084719 0.000000 35 H 10.094093 8.033233 6.981922 4.187722 0.000000 36 H 8.617836 6.902243 4.883701 3.962511 5.179998 37 H 6.628637 9.736495 9.759990 5.033677 7.658880 38 H 4.579181 11.773219 11.295931 6.817643 8.522621 39 H 2.673493 14.053230 13.177072 8.986845 9.937819 40 H 2.673744 13.256422 11.197351 8.613161 8.210492 41 H 4.593721 10.783829 8.886301 6.289761 6.408382 42 H 11.049288 5.198523 2.576441 4.789095 6.246650 43 H 11.269316 4.796670 3.546155 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633190 2.243273 0.000000 39 H 8.332287 4.693942 2.450941 0.000000 40 H 6.513254 6.336644 4.950816 4.297747 0.000000 41 H 4.096865 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477379 8.881624 10.716318 8.886707 43 H 3.193494 6.906271 8.548508 10.574659 9.391830 41 42 43 41 H 0.000000 42 H 6.536005 0.000000 43 H 7.008077 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200916 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3198373340 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000014 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3322 3215. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2244 2124. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001015 0.000000143 -0.000000493 2 9 0.000000684 0.000001977 -0.000000456 3 9 0.000001429 -0.000000142 0.000000634 4 8 -0.000000499 -0.000000049 -0.000000142 5 1 -0.000000428 0.000000077 -0.000000238 6 7 0.000000843 -0.000000248 0.000000559 7 7 0.000000007 -0.000000188 0.000000087 8 7 0.000000427 -0.000000513 0.000000381 9 7 -0.000000230 -0.000000211 0.000000022 10 7 -0.000000676 -0.000000376 0.000000183 11 6 0.000000372 0.000000063 0.000000075 12 6 0.000000885 -0.000000405 0.000000495 13 6 0.000000285 -0.000000713 0.000000351 14 6 0.000000181 -0.000000166 0.000000116 15 6 0.000000419 0.000000134 0.000000197 16 6 0.000000394 0.000000842 -0.000000205 17 6 0.000000651 0.000001416 -0.000000212 18 6 0.000001308 0.000001309 0.000000121 19 6 0.000001420 0.000000756 0.000000402 20 6 0.000001187 0.000000310 0.000000421 21 6 0.000000035 -0.000000211 0.000000064 22 6 -0.000000343 -0.000000161 -0.000000133 23 6 -0.000001247 0.000000049 -0.000000525 24 6 -0.000000713 -0.000000132 -0.000000321 25 6 -0.000000727 -0.000000228 -0.000000254 26 6 -0.000001212 -0.000000097 -0.000000454 27 6 -0.000001180 -0.000000252 -0.000000508 28 6 -0.000000629 -0.000000302 -0.000000183 29 6 -0.000000164 -0.000000475 0.000000042 30 6 -0.000000207 -0.000000300 0.000000076 31 6 -0.000000597 -0.000000567 -0.000000354 32 1 0.000000156 0.000000243 -0.000000002 33 1 0.000001268 -0.000000729 0.000000838 34 1 -0.000000112 0.000000972 -0.000000405 35 1 0.000001564 0.000001551 0.000000060 36 1 0.000000379 -0.000000574 0.000000385 37 1 -0.000001588 0.000000212 -0.000000792 38 1 -0.000001572 0.000000094 -0.000000729 39 1 -0.000001532 -0.000000067 -0.000000655 40 1 0.000000204 -0.000000611 0.000000329 41 1 0.000000138 -0.000000487 0.000000262 42 1 0.000000617 -0.000000893 0.000000615 43 1 -0.000000182 -0.000001050 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 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 0.000000300 RMS 0.000000032 Search for a local minimum. Step number 151 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 9.09D-13 DEPred=-2.23D-11 R=-4.08D-02 Trust test=-4.08D-02 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-9.27593496D-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: 0.82447 0.17553 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 -0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 -0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25165 0.00000 0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 -0.00000 0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85794 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 -0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 -0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 0.00000 -0.00000 2.92332 D67 -2.84763 0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09332 -0.00000 -0.00000 -0.00002 -0.00002 -0.09334 D76 3.02135 -0.00000 -0.00000 -0.00002 -0.00002 3.02133 D77 1.24515 -0.00000 -0.00000 -0.00002 -0.00002 1.24514 D78 -1.92337 -0.00000 -0.00000 -0.00002 -0.00002 -1.92338 D79 -2.68965 -0.00000 -0.00000 -0.00002 -0.00002 -2.68966 D80 0.42502 -0.00000 -0.00000 -0.00001 -0.00002 0.42500 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14029 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13928 -0.00000 -0.00000 0.00000 -0.00000 -3.13928 D86 0.00231 -0.00000 -0.00000 0.00000 -0.00000 0.00231 D87 0.00177 -0.00000 -0.00000 0.00000 -0.00000 0.00177 D88 -3.13983 -0.00000 -0.00000 0.00000 -0.00000 -3.13983 D89 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D93 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D94 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 -0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000072 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.552132D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728835 5.277932 7.316782 2 9 0 -1.125663 7.880329 3.771364 3 9 0 3.832375 9.717971 3.954482 4 8 0 3.138740 5.678176 4.877467 5 1 0 3.377159 5.429821 3.958305 6 7 0 5.322740 7.403088 0.970483 7 7 0 4.498319 5.999971 2.520855 8 7 0 4.998406 7.112423 3.111064 9 7 0 2.015988 7.547903 8.471432 10 7 0 -0.444556 9.372464 15.439502 11 6 0 4.713137 6.224589 1.238925 12 6 0 5.480129 7.934849 2.169662 13 6 0 4.933347 7.261389 4.555589 14 6 0 3.529276 6.988482 5.058573 15 6 0 2.380150 8.045002 4.919170 16 6 0 1.043548 7.521101 4.564353 17 6 0 0.089439 8.349174 4.105264 18 6 0 0.282149 9.779907 4.196181 19 6 0 1.557733 10.217357 4.183371 20 6 0 2.589047 9.396522 4.382476 21 6 0 3.037543 7.616460 6.290600 22 6 0 2.288289 6.928976 7.362204 23 6 0 1.086608 5.483350 8.893702 24 6 0 1.331604 6.744128 9.356561 25 6 0 0.942202 7.293464 10.668429 26 6 0 0.248465 6.521591 11.607206 27 6 0 -0.110339 7.050894 12.833846 28 6 0 0.222768 8.373316 13.143680 29 6 0 0.915601 9.154609 12.215028 30 6 0 1.269289 8.614598 10.990472 31 6 0 -0.146558 8.926233 14.413891 32 1 0 4.420057 5.514103 0.479338 33 1 0 5.925484 8.891627 2.398545 34 1 0 0.837033 6.467198 4.690619 35 1 0 -0.579583 10.399886 4.437287 36 1 0 3.644150 8.421695 6.691006 37 1 0 0.575971 4.668842 9.384835 38 1 0 -0.017337 5.494951 11.384286 39 1 0 -0.647553 6.444877 13.553982 40 1 0 1.173598 10.179484 12.455459 41 1 0 1.805877 9.213412 10.265663 42 1 0 5.276788 8.258758 4.810333 43 1 0 5.594744 6.525096 5.018728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243149 0.000000 3 F 5.953476 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744250 5.129848 4.312246 0.981520 0.000000 6 N 7.596575 7.046602 4.060064 4.796843 4.075065 7 N 5.585007 6.060420 4.040085 2.739640 1.910062 8 N 5.634138 6.207246 2.976552 2.938640 2.485440 9 N 2.562897 5.663136 5.330224 4.203931 5.167917 10 N 9.352401 11.782861 12.260391 11.749228 12.726658 11 C 6.836853 6.576193 4.511508 4.002035 3.132336 12 C 6.901033 6.797420 3.013338 4.231653 3.727854 13 C 4.671958 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718794 3.692600 2.416279 2.485772 2.959131 16 C 3.616253 2.337382 3.602184 2.807889 3.191627 17 C 4.736454 1.344537 3.988221 4.126593 4.399241 18 C 5.665583 2.402249 3.558983 5.044647 5.344054 19 C 5.851961 3.582187 2.340037 4.856492 5.126545 20 C 5.129610 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873239 3.241227 2.400860 3.215016 22 C 1.743845 5.045223 4.666397 2.908898 3.875517 23 C 1.715031 6.072726 7.061667 4.514349 5.441289 24 C 2.543270 6.206733 6.654325 4.946137 5.920545 25 C 3.989323 7.224263 7.701196 6.400717 7.377529 26 C 4.705945 8.070613 9.034679 7.372545 8.335848 27 C 6.079798 9.156823 10.074790 8.703150 9.672938 28 C 6.767746 9.481646 9.963870 9.170439 10.148175 29 C 6.299427 8.779863 8.778471 8.418297 9.386521 30 C 4.984027 7.641365 7.569147 7.034646 8.002330 31 C 8.197326 10.738526 11.218645 10.596530 11.574141 32 H 7.351808 6.869605 5.485845 4.583910 3.632899 33 H 7.406734 7.254380 2.735853 4.923136 4.572846 34 H 3.017680 2.587304 4.481237 2.440353 2.839836 35 H 6.313057 2.662673 4.490376 6.026129 6.370775 36 H 3.734069 5.618585 3.033863 3.327350 4.060818 37 H 2.444776 6.687321 8.098555 5.282320 6.154102 38 H 4.431794 8.054501 9.373161 7.234160 8.165294 39 H 6.775813 9.898925 11.087528 9.497670 10.454934 40 H 7.123166 9.272875 8.919007 9.030477 9.980811 41 H 4.918316 7.248927 6.647727 6.580810 7.521119 42 H 5.268357 6.497233 2.224435 3.351889 3.512468 43 H 4.667089 6.968245 3.799080 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630794 6.149635 0.000000 10 N 15.700085 14.237176 13.664699 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201549 14.603332 13 C 3.608974 2.433222 1.453643 4.891513 12.322258 14 C 4.483402 2.890711 2.442641 3.774997 11.368307 15 C 4.966188 3.797461 3.315753 3.605314 10.973537 16 C 5.589393 4.292454 4.233198 4.026366 11.131526 17 C 6.173278 5.240928 5.159064 4.839117 11.392859 18 C 6.439096 5.905144 5.525942 5.125018 11.274147 19 C 5.693684 5.403457 4.756962 5.071829 11.464008 20 C 4.805055 4.318277 3.555082 4.523865 11.465651 21 C 5.794075 4.354065 3.769415 2.409212 9.945399 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247058 7.169027 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860399 25 C 10.641959 8.983433 8.579006 2.458567 5.385952 26 C 11.818002 10.044656 9.751689 3.743064 4.826412 27 C 13.053037 11.344688 10.983421 4.878415 3.505829 28 C 13.233963 11.694337 11.182574 5.072164 2.591219 29 C 12.203708 10.805767 10.184399 4.219818 3.506383 30 C 10.876507 9.433839 8.845785 2.835659 4.827577 31 C 14.593095 13.098939 12.550477 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197466 33 H 2.149049 3.226985 2.129020 7.346408 14.521542 34 H 5.902276 4.281494 4.497592 4.105167 11.208101 35 H 7.472412 6.986920 6.609103 5.580781 11.050908 36 H 6.048108 4.897398 4.045267 2.565997 9.703487 37 H 10.040380 8.016916 8.055385 3.346183 7.734632 38 H 11.857685 9.960251 9.809184 4.102894 5.626936 39 H 13.960910 12.182275 11.890206 5.843237 3.488146 40 H 12.523116 11.279116 10.552428 4.848434 3.489157 41 H 10.101780 8.806673 8.111392 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953966 12.122432 43 H 4.151282 2.777998 2.083207 5.076888 12.376316 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722386 4.145094 2.695377 1.567214 0.000000 16 C 5.119111 5.058556 3.898469 2.589745 1.478807 17 C 5.840235 5.742627 4.984929 3.820047 2.449963 18 C 6.404631 5.876225 5.301486 4.368021 2.816774 19 C 5.879501 4.964883 4.502340 3.883117 2.436574 20 C 4.945183 3.923187 3.175611 2.672040 1.469111 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397952 6.064491 4.789599 4.902267 24 C 8.809126 8.383293 6.024072 4.833443 4.741536 25 C 10.211660 9.655735 7.300485 6.185180 5.973817 26 C 11.292597 10.882777 8.498277 7.339366 7.182944 27 C 12.585344 12.073091 9.696010 8.585194 8.356607 28 C 12.903629 12.176255 9.858055 8.844191 8.509093 29 C 11.978361 11.100996 8.854014 7.920748 7.523674 30 C 10.614372 9.797955 7.527563 6.552803 6.198319 31 C 14.300184 13.511610 11.214422 10.236631 9.864611 32 H 1.080583 3.137030 4.464561 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054568 4.431672 34 H 5.195886 5.483390 4.174777 2.766820 2.218763 35 H 7.461602 6.923774 6.344805 5.376467 3.812834 36 H 5.974545 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002117 5.728811 5.881810 38 H 11.217758 11.003841 8.617463 7.404305 7.351763 39 H 13.433024 13.014271 10.619991 9.482266 9.289099 40 H 12.408874 11.374631 9.222740 8.393190 7.925114 41 H 9.943199 8.982209 6.796793 5.918969 5.502723 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892871 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639135 3.742176 4.081579 3.659906 2.647774 22 C 3.118968 4.178465 4.709152 4.631646 3.880467 23 C 4.785138 5.668901 6.416717 6.694774 6.158036 24 C 4.863324 5.629855 6.078390 6.235089 5.775628 25 C 6.109160 6.702005 6.964774 7.140309 6.829946 26 C 7.157720 7.722984 8.095742 8.395605 8.120362 27 C 8.362838 8.826867 9.067018 9.361605 9.176835 28 C 8.660531 9.039432 9.057581 9.244985 9.132630 29 C 7.824164 8.191431 8.068095 8.127070 8.012978 30 C 6.522400 6.990607 6.963820 6.999190 6.783714 31 C 10.020187 10.327463 10.262269 10.451562 10.408362 32 H 5.667115 6.319748 7.009585 6.635763 5.801746 33 H 5.513834 6.104635 5.988971 4.901063 3.914424 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396282 4.401357 3.723677 2.718978 37 H 5.620592 6.454102 7.289132 7.668448 7.171264 38 H 7.193208 7.819345 8.373732 8.754149 8.428573 39 H 9.210402 9.666839 9.977735 10.339401 10.163872 40 H 8.327873 8.616913 8.316851 8.281089 8.233443 41 H 5.995831 6.453184 6.283413 6.169583 5.937910 42 H 4.304063 5.235827 5.257137 4.249772 2.949834 43 H 4.681011 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332615 7.343034 9.050655 9.479271 10.912341 33 H 5.011422 6.459033 8.787385 8.609847 9.786634 34 H 2.953469 3.075182 4.323905 4.700245 6.035560 35 H 4.926035 5.369082 6.841648 6.420004 7.126908 36 H 1.084759 2.125342 4.475127 3.907337 4.938960 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148674 6.475677 6.206993 7.351035 43 H 3.057452 4.072793 6.035226 6.085978 7.359053 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248399 13.644702 12.777359 11.402822 33 H 11.074522 12.194874 12.175695 11.024129 9.776405 34 H 6.941796 8.218902 8.687050 7.990311 6.669806 35 H 8.193568 9.051968 8.975078 8.017452 7.039163 36 H 6.269776 7.328695 7.303780 6.204592 4.915545 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631295 9.739447 9.746841 8.640139 7.374333 43 H 8.484736 9.690227 9.914076 8.977497 7.664027 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462520 4.166214 0.000000 34 H 10.077516 5.610823 6.084718 0.000000 35 H 10.094146 8.033220 6.981920 4.187721 0.000000 36 H 8.617829 6.902242 4.883701 3.962513 5.180001 37 H 6.628637 9.736495 9.759992 5.033677 7.658877 38 H 4.579181 11.773220 11.295931 6.817652 8.522634 39 H 2.673493 14.053231 13.177069 8.986862 9.937848 40 H 2.673744 13.256423 11.197344 8.613192 8.210560 41 H 4.593721 10.783829 8.886295 6.289790 6.408440 42 H 11.049277 5.198523 2.576441 4.789095 6.246652 43 H 11.269299 4.796671 3.546155 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633188 2.243273 0.000000 39 H 8.332284 4.693942 2.450941 0.000000 40 H 6.513246 6.336644 4.950816 4.297747 0.000000 41 H 4.096857 4.789742 4.289799 4.949459 2.475536 42 H 2.495793 7.477382 8.881623 10.716313 8.886692 43 H 3.193496 6.906276 8.548507 10.574652 9.391808 41 42 43 41 H 0.000000 42 H 6.535993 0.000000 43 H 7.008058 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200910 0.0637571 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3194705455 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3045 3002. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3398 2655. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000975 0.000000077 -0.000000496 2 9 0.000000543 0.000001916 -0.000000470 3 9 0.000001175 -0.000000182 0.000000697 4 8 -0.000000452 -0.000000011 -0.000000230 5 1 -0.000000429 0.000000031 -0.000000187 6 7 0.000000868 -0.000000170 0.000000390 7 7 0.000000078 -0.000000084 0.000000082 8 7 0.000000400 -0.000000458 0.000000323 9 7 -0.000000336 -0.000000223 -0.000000104 10 7 -0.000000615 -0.000000543 -0.000000183 11 6 0.000000291 -0.000000061 0.000000192 12 6 0.000000891 -0.000000545 0.000000706 13 6 0.000000218 -0.000000704 0.000000379 14 6 -0.000000027 -0.000000243 0.000000084 15 6 0.000000553 0.000000469 0.000000017 16 6 0.000000341 0.000000934 -0.000000183 17 6 0.000000839 0.000001290 -0.000000136 18 6 0.000001338 0.000001270 0.000000082 19 6 0.000001744 0.000000699 0.000000411 20 6 0.000001125 0.000000287 0.000000345 21 6 0.000000141 -0.000000261 0.000000180 22 6 -0.000000337 -0.000000125 -0.000000050 23 6 -0.000001148 0.000000069 -0.000000566 24 6 -0.000000728 -0.000000087 -0.000000277 25 6 -0.000000704 -0.000000173 -0.000000256 26 6 -0.000001169 -0.000000081 -0.000000493 27 6 -0.000001131 -0.000000031 -0.000000402 28 6 -0.000000697 -0.000000358 -0.000000116 29 6 -0.000000266 -0.000000507 0.000000168 30 6 -0.000000231 -0.000000403 0.000000047 31 6 -0.000000598 -0.000000441 -0.000000150 32 1 0.000000159 0.000000272 -0.000000044 33 1 0.000001246 -0.000000716 0.000000827 34 1 -0.000000119 0.000000950 -0.000000424 35 1 0.000001503 0.000001632 0.000000124 36 1 0.000000376 -0.000000577 0.000000396 37 1 -0.000001593 0.000000181 -0.000000785 38 1 -0.000001558 0.000000043 -0.000000731 39 1 -0.000001508 -0.000000076 -0.000000667 40 1 0.000000173 -0.000000620 0.000000304 41 1 0.000000137 -0.000000465 0.000000231 42 1 0.000000603 -0.000000907 0.000000617 43 1 -0.000000121 -0.000001069 0.000000345 ------------------------------------------------------------------- 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 0.000000196 RMS 0.000000045 Search for a local minimum. Step number 152 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -6.82D-12 DEPred=-3.55D-12 R= 1.92D+00 Trust test= 1.92D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.91293760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34336 0.65664 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 0.00000 -0.00000 2.18736 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 2.86522 -0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 -0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 -0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 0.00000 2.04990 R34 2.57989 0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 -0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 0.00000 2.15126 A28 1.94635 0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 -0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 -0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 -0.00000 0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 -0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 -0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 -0.00000 0.00000 -0.00000 -0.87137 D21 -3.02772 0.00000 -0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 -0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03862 D40 -2.56382 -0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31372 0.00000 -0.00000 0.00000 0.00000 2.31373 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 0.00000 -2.84763 D68 0.47167 0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 0.00000 -0.24084 D75 -0.09334 0.00000 0.00001 0.00000 0.00002 -0.09332 D76 3.02133 0.00000 0.00001 0.00000 0.00002 3.02134 D77 1.24514 0.00000 0.00001 0.00000 0.00002 1.24515 D78 -1.92338 0.00000 0.00001 0.00000 0.00001 -1.92337 D79 -2.68966 0.00000 0.00001 0.00000 0.00002 -2.68965 D80 0.42500 0.00000 0.00001 0.00000 0.00001 0.42502 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14029 0.00000 0.00000 -0.00000 0.00000 3.14029 D84 -0.00079 -0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13928 D86 0.00231 0.00000 0.00000 -0.00000 0.00000 0.00231 D87 0.00177 0.00000 0.00000 -0.00000 0.00000 0.00177 D88 -3.13983 0.00000 0.00000 -0.00000 0.00000 -3.13983 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 -0.00000 0.00000 0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 -0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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=-1.049145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728861 5.277922 7.316790 2 9 0 -1.125666 7.880344 3.771396 3 9 0 3.832380 9.717968 3.954479 4 8 0 3.138739 5.678174 4.877463 5 1 0 3.377154 5.429820 3.958300 6 7 0 5.322729 7.403087 0.970474 7 7 0 4.498310 5.999970 2.520847 8 7 0 4.998402 7.112419 3.111056 9 7 0 2.015993 7.547900 8.471431 10 7 0 -0.444587 9.372473 15.439485 11 6 0 4.713124 6.224589 1.238916 12 6 0 5.480125 7.934845 2.169653 13 6 0 4.933350 7.261383 4.555581 14 6 0 3.529280 6.988478 5.058571 15 6 0 2.380156 8.045003 4.919176 16 6 0 1.043551 7.521106 4.564367 17 6 0 0.089441 8.349184 4.105287 18 6 0 0.282156 9.779916 4.196206 19 6 0 1.557742 10.217361 4.183387 20 6 0 2.589055 9.396523 4.382483 21 6 0 3.037555 7.616455 6.290602 22 6 0 2.288302 6.928971 7.362207 23 6 0 1.086630 5.483342 8.893708 24 6 0 1.331614 6.744124 9.356562 25 6 0 0.942203 7.293462 10.668427 26 6 0 0.248470 6.521588 11.607204 27 6 0 -0.110343 7.050894 12.833841 28 6 0 0.222752 8.373320 13.143670 29 6 0 0.915582 9.154614 12.215016 30 6 0 1.269279 8.614601 10.990464 31 6 0 -0.146582 8.926240 14.413877 32 1 0 4.420039 5.514105 0.479329 33 1 0 5.925483 8.891622 2.398536 34 1 0 0.837033 6.467205 4.690633 35 1 0 -0.579571 10.399898 4.437321 36 1 0 3.644167 8.421687 6.691007 37 1 0 0.575998 4.668832 9.384843 38 1 0 -0.017322 5.494945 11.384288 39 1 0 -0.647553 6.444876 13.553978 40 1 0 1.173569 10.179493 12.455443 41 1 0 1.805864 9.213416 10.265654 42 1 0 5.276793 8.258751 4.810326 43 1 0 5.594746 6.525088 5.018716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243160 0.000000 3 F 5.953480 5.290803 0.000000 4 O 2.845746 4.925250 4.201544 0.000000 5 H 3.744249 5.129853 4.312244 0.981520 0.000000 6 N 7.596574 7.046612 4.060062 4.796843 4.075064 7 N 5.585004 6.060428 4.040083 2.739640 1.910061 8 N 5.634135 6.207251 2.976550 2.938639 2.485439 9 N 2.562897 5.663114 5.330226 4.203932 5.167918 10 N 9.352401 11.782810 12.260391 11.749229 12.726659 11 C 6.836853 6.576203 4.511506 4.002035 3.132335 12 C 6.901031 6.797427 3.013336 4.231653 3.727854 13 C 4.671952 6.140824 2.758308 2.414702 2.476512 14 C 3.356645 4.911289 2.959899 1.379209 1.913936 15 C 3.718800 3.692600 2.416279 2.485773 2.959133 16 C 3.616262 2.337382 3.602184 2.807889 3.191630 17 C 4.736464 1.344537 3.988220 4.126593 4.399244 18 C 5.665593 2.402249 3.558983 5.044647 5.344057 19 C 5.851970 3.582187 2.340037 4.856492 5.126546 20 C 5.129616 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873237 3.241230 2.400861 3.215016 22 C 1.743846 5.045216 4.666400 2.908898 3.875517 23 C 1.715031 6.072721 7.061670 4.514348 5.441288 24 C 2.543270 6.206713 6.654327 4.946138 5.920546 25 C 3.989323 7.224233 7.701197 6.400717 7.377530 26 C 4.705945 8.070585 9.034681 7.372545 8.335848 27 C 6.079799 9.156788 10.074791 8.703151 9.672938 28 C 6.767746 9.481602 9.963871 9.170440 10.148176 29 C 6.299427 8.779816 8.778471 8.418299 9.386522 30 C 4.984027 7.641324 7.569147 7.034648 8.002331 31 C 8.197326 10.738478 11.218645 10.596531 11.574142 32 H 7.351809 6.869617 5.485843 4.583910 3.632898 33 H 7.406732 7.254386 2.735852 4.923136 4.572845 34 H 3.017689 2.587305 4.481237 2.440353 2.839840 35 H 6.313068 2.662673 4.490376 6.026129 6.370778 36 H 3.734067 5.618584 3.033868 3.327350 4.060819 37 H 2.444776 6.687320 8.098558 5.282319 6.154100 38 H 4.431794 8.054482 9.373163 7.234160 8.165293 39 H 6.775813 9.898892 11.087529 9.497671 10.454934 40 H 7.123167 9.272823 8.919006 9.030479 9.980813 41 H 4.918316 7.248884 6.647726 6.580812 7.521121 42 H 5.268352 6.497234 2.224436 3.351889 3.512467 43 H 4.667080 6.968247 3.799081 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630795 6.149637 0.000000 10 N 15.700087 14.237178 13.664705 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197962 1.339657 7.201551 14.603336 13 C 3.608974 2.433222 1.453643 4.891517 12.322267 14 C 4.483403 2.890711 2.442641 3.774997 11.368309 15 C 4.966190 3.797462 3.315753 3.605308 10.973526 16 C 5.589398 4.292458 4.233201 4.026352 11.131501 17 C 6.173286 5.240934 5.159068 4.839098 11.392820 18 C 6.439103 5.905148 5.525945 5.125001 11.274107 19 C 5.693689 5.403460 4.756964 5.071817 11.463983 20 C 4.805057 4.318277 3.555083 4.523859 11.465639 21 C 5.794076 4.354065 3.769415 2.409212 9.945400 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247057 7.169025 2.303136 7.766413 24 C 9.310731 7.570253 7.251712 1.377638 6.860399 25 C 10.641960 8.983434 8.579008 2.458567 5.385952 26 C 11.818003 10.044657 9.751691 3.743064 4.826412 27 C 13.053038 11.344689 10.983424 4.878416 3.505829 28 C 13.233965 11.694339 11.182578 5.072164 2.591219 29 C 12.203710 10.805769 10.184404 4.219818 3.506383 30 C 10.876509 9.433841 8.845789 2.835659 4.827576 31 C 14.593097 13.098941 12.550482 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197465 33 H 2.149049 3.226985 2.129020 7.346410 14.521548 34 H 5.902282 4.281499 4.497595 4.105153 11.208076 35 H 7.472420 6.986925 6.609106 5.580760 11.050857 36 H 6.048109 4.897398 4.045267 2.566001 9.703493 37 H 10.040380 8.016914 8.055383 3.346183 7.734631 38 H 11.857685 9.960250 9.809184 4.102894 5.626935 39 H 13.960910 12.182275 11.890208 5.843237 3.488146 40 H 12.523118 11.279119 10.552434 4.848434 3.489157 41 H 10.101782 8.806676 8.111397 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953970 12.122442 43 H 4.151281 2.777998 2.083207 5.076895 12.376332 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722389 4.145095 2.695377 1.567214 0.000000 16 C 5.119116 5.058559 3.898470 2.589745 1.478807 17 C 5.840243 5.742632 4.984930 3.820047 2.449963 18 C 6.404638 5.876230 5.301486 4.368021 2.816774 19 C 5.879505 4.964886 4.502340 3.883116 2.436574 20 C 4.945184 3.923188 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594303 1.467668 1.580075 22 C 6.623489 6.177551 3.870907 2.617309 2.687446 23 C 8.502750 8.397951 6.064489 4.789598 4.902267 24 C 8.809126 8.383294 6.024074 4.833443 4.741532 25 C 10.211660 9.655737 7.300490 6.185181 5.973810 26 C 11.292597 10.882779 8.498281 7.339367 7.182939 27 C 12.585344 12.073094 9.696015 8.585195 8.356600 28 C 12.903629 12.176259 9.858062 8.844193 8.509083 29 C 11.978362 11.101000 8.854023 7.920750 7.523663 30 C 10.614373 9.797959 7.527571 6.552804 6.198309 31 C 14.300184 13.511614 11.214431 10.236633 9.864601 32 H 1.080583 3.137030 4.464561 4.892513 5.502618 33 H 3.150809 1.079886 2.880078 4.054569 4.431673 34 H 5.195892 5.483394 4.174777 2.766820 2.218762 35 H 7.461610 6.923779 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267811 9.315378 7.002114 5.728810 5.881811 38 H 11.217757 11.003842 8.617464 7.404305 7.351760 39 H 13.433024 13.014273 10.619995 9.482267 9.289093 40 H 12.408876 11.374636 9.222751 8.393192 7.925101 41 H 9.943201 8.982214 6.796802 5.918972 5.502711 42 H 4.148554 2.668222 1.085169 2.174632 2.906551 43 H 3.892870 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639134 3.742174 4.081578 3.659906 2.647775 22 C 3.118964 4.178459 4.709148 4.631644 3.880467 23 C 4.785137 5.668899 6.416716 6.694775 6.158037 24 C 4.863313 5.629840 6.078377 6.235081 5.775625 25 C 6.109143 6.701981 6.964751 7.140294 6.829940 26 C 7.157705 7.722963 8.095723 8.395593 8.120357 27 C 8.362820 8.826841 9.066992 9.361590 9.176828 28 C 8.660509 9.039398 9.057547 9.244964 9.132619 29 C 7.824139 8.191394 8.068057 8.127045 8.012965 30 C 6.522377 6.990574 6.963786 6.999168 6.783704 31 C 10.020163 10.327426 10.262231 10.451538 10.408350 32 H 5.667121 6.319757 7.009593 6.635768 5.801748 33 H 5.513837 6.104639 5.988975 4.901065 3.914425 34 H 1.081342 2.107931 3.395056 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396280 4.401356 3.723677 2.718980 37 H 5.620593 6.454103 7.289134 7.668451 7.171267 38 H 7.193199 7.819331 8.373720 8.754143 8.428570 39 H 9.210386 9.666815 9.977712 10.339388 10.163866 40 H 8.327845 8.616871 8.316807 8.281059 8.233428 41 H 5.995807 6.453148 6.283375 6.169557 5.937897 42 H 4.304063 5.235826 5.257136 4.249770 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343034 9.050654 9.479271 10.912340 33 H 5.011422 6.459033 8.787385 8.609849 9.786637 34 H 2.953467 3.075177 4.323901 4.700232 6.035543 35 H 4.926033 5.369077 6.841647 6.419987 7.126879 36 H 1.084759 2.125343 4.475127 3.907339 4.938964 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725780 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475676 6.206996 7.351041 43 H 3.057451 4.072794 6.035223 6.085983 7.359062 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248397 13.644701 12.777358 11.402821 33 H 11.074525 12.194878 12.175700 11.024135 9.776410 34 H 6.941781 8.218884 8.687028 7.990287 6.669784 35 H 8.193544 9.051936 8.975035 8.017403 7.039120 36 H 6.269779 7.328699 7.303785 6.204598 4.915551 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631299 9.739453 9.746850 8.640149 7.374342 43 H 8.484743 9.690237 9.914089 8.977513 7.664041 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462525 4.166214 0.000000 34 H 10.077491 5.610830 6.084721 0.000000 35 H 10.094098 8.033229 6.981924 4.187721 0.000000 36 H 8.617835 6.902242 4.883702 3.962511 5.179998 37 H 6.628637 9.736494 9.759991 5.033676 7.658879 38 H 4.579181 11.773219 11.295932 6.817641 8.522619 39 H 2.673493 14.053230 13.177072 8.986845 9.937819 40 H 2.673744 13.256422 11.197351 8.613165 8.210503 41 H 4.593721 10.783829 8.886301 6.289766 6.408393 42 H 11.049287 5.198523 2.576441 4.789095 6.246650 43 H 11.269315 4.796671 3.546154 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633190 2.243273 0.000000 39 H 8.332287 4.693942 2.450941 0.000000 40 H 6.513253 6.336644 4.950816 4.297747 0.000000 41 H 4.096864 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477380 8.881625 10.716318 8.886705 43 H 3.193494 6.906272 8.548510 10.574660 9.391826 41 42 43 41 H 0.000000 42 H 6.536003 0.000000 43 H 7.008074 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200916 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3198269775 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2313 1556. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2004 760. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001069 0.000000153 -0.000000521 2 9 0.000000623 0.000001928 -0.000000499 3 9 0.000001420 -0.000000117 0.000000668 4 8 -0.000000468 -0.000000030 -0.000000167 5 1 -0.000000419 0.000000055 -0.000000223 6 7 0.000000859 -0.000000245 0.000000552 7 7 0.000000014 -0.000000225 0.000000062 8 7 0.000000416 -0.000000452 0.000000400 9 7 -0.000000164 -0.000000258 -0.000000006 10 7 -0.000000577 -0.000000502 -0.000000051 11 6 0.000000391 0.000000052 0.000000101 12 6 0.000000874 -0.000000440 0.000000461 13 6 0.000000222 -0.000000719 0.000000396 14 6 0.000000093 -0.000000196 0.000000132 15 6 0.000000428 0.000000206 0.000000161 16 6 0.000000327 0.000000902 -0.000000190 17 6 0.000000803 0.000001407 -0.000000178 18 6 0.000001337 0.000001269 0.000000083 19 6 0.000001458 0.000000736 0.000000387 20 6 0.000001115 0.000000298 0.000000440 21 6 0.000000087 -0.000000237 0.000000115 22 6 -0.000000346 -0.000000139 -0.000000121 23 6 -0.000001238 0.000000072 -0.000000565 24 6 -0.000000731 -0.000000109 -0.000000280 25 6 -0.000000733 -0.000000194 -0.000000246 26 6 -0.000001207 -0.000000069 -0.000000517 27 6 -0.000001185 -0.000000235 -0.000000490 28 6 -0.000000626 -0.000000362 -0.000000198 29 6 -0.000000128 -0.000000450 0.000000051 30 6 -0.000000215 -0.000000385 0.000000046 31 6 -0.000000692 -0.000000405 -0.000000051 32 1 0.000000172 0.000000251 -0.000000005 33 1 0.000001247 -0.000000722 0.000000846 34 1 -0.000000108 0.000000967 -0.000000418 35 1 0.000001554 0.000001579 0.000000059 36 1 0.000000370 -0.000000567 0.000000385 37 1 -0.000001605 0.000000204 -0.000000794 38 1 -0.000001592 0.000000087 -0.000000737 39 1 -0.000001535 -0.000000065 -0.000000650 40 1 0.000000216 -0.000000617 0.000000343 41 1 0.000000144 -0.000000479 0.000000255 42 1 0.000000614 -0.000000882 0.000000616 43 1 -0.000000149 -0.000001064 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 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 0.000000218 RMS 0.000000055 Search for a local minimum. Step number 153 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 2.14D-11 DEPred=-1.05D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-8.72995942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41310 0.58690 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 -0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 0.00000 -0.00000 0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 0.00000 -0.00000 -0.00000 -0.00000 2.11431 A43 2.10717 -0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 -0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 0.00000 2.07429 A61 2.10877 0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 -0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 -0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 0.00000 -0.00000 1.73458 D7 2.95564 0.00000 -0.00000 0.00000 -0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00000 -3.02773 D22 1.18529 -0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 0.00000 -0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 -0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 0.00000 -0.00000 0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31373 -0.00000 -0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09332 -0.00000 -0.00001 -0.00000 -0.00001 -0.09333 D76 3.02134 -0.00000 -0.00001 -0.00000 -0.00001 3.02133 D77 1.24515 -0.00000 -0.00001 -0.00000 -0.00001 1.24514 D78 -1.92337 -0.00000 -0.00001 -0.00000 -0.00001 -1.92338 D79 -2.68965 -0.00000 -0.00001 -0.00000 -0.00001 -2.68966 D80 0.42502 -0.00000 -0.00001 -0.00000 -0.00001 0.42501 D81 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 -0.00000 0.00000 -0.00000 3.14029 D84 -0.00079 0.00000 -0.00000 0.00000 0.00000 -0.00079 D85 -3.13928 -0.00000 0.00000 0.00000 0.00000 -3.13928 D86 0.00231 -0.00000 -0.00000 0.00000 0.00000 0.00231 D87 0.00177 -0.00000 -0.00000 0.00000 0.00000 0.00177 D88 -3.13983 -0.00000 -0.00000 0.00000 0.00000 -3.13983 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14106 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000055 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.330035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728841 5.277930 7.316783 2 9 0 -1.125663 7.880334 3.771370 3 9 0 3.832377 9.717970 3.954482 4 8 0 3.138739 5.678176 4.877466 5 1 0 3.377157 5.429821 3.958305 6 7 0 5.322737 7.403087 0.970481 7 7 0 4.498318 5.999969 2.520854 8 7 0 4.998405 7.112421 3.111063 9 7 0 2.015988 7.547903 8.471431 10 7 0 -0.444562 9.372465 15.439499 11 6 0 4.713135 6.224588 1.238924 12 6 0 5.480128 7.934847 2.169660 13 6 0 4.933348 7.261387 4.555588 14 6 0 3.529276 6.988481 5.058572 15 6 0 2.380151 8.045003 4.919171 16 6 0 1.043549 7.521103 4.564356 17 6 0 0.089440 8.349178 4.105268 18 6 0 0.282151 9.779910 4.196184 19 6 0 1.557736 10.217359 4.183373 20 6 0 2.589049 9.396523 4.382477 21 6 0 3.037545 7.616459 6.290600 22 6 0 2.288291 6.928975 7.362205 23 6 0 1.086613 5.483348 8.893704 24 6 0 1.331606 6.744128 9.356561 25 6 0 0.942202 7.293463 10.668429 26 6 0 0.248468 6.521590 11.607206 27 6 0 -0.110338 7.050893 12.833846 28 6 0 0.222765 8.373316 13.143678 29 6 0 0.915595 9.154610 12.215025 30 6 0 1.269285 8.614599 10.990470 31 6 0 -0.146563 8.926233 14.413889 32 1 0 4.420054 5.514102 0.479337 33 1 0 5.925482 8.891626 2.398543 34 1 0 0.837033 6.467201 4.690623 35 1 0 -0.579579 10.399891 4.437292 36 1 0 3.644154 8.421693 6.691006 37 1 0 0.575978 4.668840 9.384837 38 1 0 -0.017330 5.494948 11.384288 39 1 0 -0.647549 6.444875 13.553982 40 1 0 1.173588 10.179486 12.455455 41 1 0 1.805870 9.213414 10.265660 42 1 0 5.276789 8.258756 4.810332 43 1 0 5.594743 6.525093 5.018725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243153 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129849 4.312246 0.981520 0.000000 6 N 7.596574 7.046603 4.060064 4.796843 4.075064 7 N 5.585006 6.060423 4.040086 2.739640 1.910062 8 N 5.634137 6.207247 2.976552 2.938639 2.485439 9 N 2.562897 5.663131 5.330224 4.203931 5.167917 10 N 9.352401 11.782851 12.260391 11.749228 12.726658 11 C 6.836853 6.576195 4.511509 4.002035 3.132335 12 C 6.901032 6.797420 3.013337 4.231652 3.727853 13 C 4.671955 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718796 3.692600 2.416279 2.485772 2.959132 16 C 3.616256 2.337382 3.602184 2.807889 3.191628 17 C 4.736458 1.344537 3.988221 4.126592 4.399242 18 C 5.665587 2.402249 3.558983 5.044646 5.344055 19 C 5.851965 3.582187 2.340037 4.856492 5.126545 20 C 5.129612 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241227 2.400860 3.215016 22 C 1.743845 5.045222 4.666398 2.908897 3.875517 23 C 1.715031 6.072726 7.061667 4.514348 5.441288 24 C 2.543270 6.206729 6.654325 4.946137 5.920545 25 C 3.989323 7.224258 7.701196 6.400717 7.377529 26 C 4.705945 8.070610 9.034680 7.372544 8.335847 27 C 6.079799 9.156818 10.074790 8.703150 9.672938 28 C 6.767746 9.481637 9.963871 9.170439 10.148175 29 C 6.299427 8.779853 8.778471 8.418297 9.386521 30 C 4.984027 7.641356 7.569147 7.034647 8.002330 31 C 8.197326 10.738517 11.218645 10.596529 11.574141 32 H 7.351808 6.869608 5.485846 4.583910 3.632899 33 H 7.406732 7.254380 2.735851 4.923135 4.572845 34 H 3.017683 2.587305 4.481237 2.440353 2.839838 35 H 6.313062 2.662673 4.490376 6.026129 6.370776 36 H 3.734069 5.618585 3.033863 3.327350 4.060819 37 H 2.444776 6.687323 8.098556 5.282319 6.154101 38 H 4.431794 8.054501 9.373162 7.234160 8.165293 39 H 6.775813 9.898921 11.087529 9.497670 10.454933 40 H 7.123167 9.272862 8.919007 9.030477 9.980812 41 H 4.918316 7.248916 6.647726 6.580811 7.521120 42 H 5.268355 6.497233 2.224435 3.351889 3.512467 43 H 4.667086 6.968245 3.799080 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630794 6.149635 0.000000 10 N 15.700085 14.237176 13.664701 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201549 14.603333 13 C 3.608974 2.433222 1.453643 4.891514 12.322260 14 C 4.483402 2.890712 2.442641 3.774997 11.368307 15 C 4.966188 3.797462 3.315753 3.605313 10.973535 16 C 5.589393 4.292456 4.233199 4.026362 11.131521 17 C 6.173279 5.240931 5.159065 4.839113 11.392852 18 C 6.439096 5.905146 5.525942 5.125015 11.274141 19 C 5.693684 5.403459 4.756962 5.071827 11.464005 20 C 4.805055 4.318278 3.555082 4.523864 11.465650 21 C 5.794075 4.354066 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247057 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860399 25 C 10.641959 8.983433 8.579006 2.458567 5.385952 26 C 11.818002 10.044656 9.751689 3.743064 4.826412 27 C 13.053037 11.344688 10.983422 4.878416 3.505829 28 C 13.233964 11.694338 11.182575 5.072164 2.591219 29 C 12.203708 10.805768 10.184400 4.219818 3.506383 30 C 10.876507 9.433840 8.845786 2.835659 4.827576 31 C 14.593095 13.098940 12.550478 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197466 33 H 2.149049 3.226985 2.129020 7.346408 14.521543 34 H 5.902277 4.281497 4.497593 4.105163 11.208095 35 H 7.472412 6.986922 6.609103 5.580778 11.050900 36 H 6.048108 4.897399 4.045267 2.565998 9.703489 37 H 10.040379 8.016915 8.055383 3.346183 7.734631 38 H 11.857684 9.960250 9.809183 4.102894 5.626935 39 H 13.960909 12.182275 11.890206 5.843238 3.488146 40 H 12.523117 11.279117 10.552430 4.848434 3.489157 41 H 10.101781 8.806675 8.111394 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953967 12.122434 43 H 4.151282 2.777997 2.083207 5.076890 12.376319 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722387 4.145093 2.695377 1.567214 0.000000 16 C 5.119113 5.058556 3.898469 2.589745 1.478807 17 C 5.840237 5.742626 4.984929 3.820047 2.449963 18 C 6.404633 5.876224 5.301486 4.368021 2.816774 19 C 5.879502 4.964882 4.502340 3.883117 2.436574 20 C 4.945183 3.923186 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397951 6.064490 4.789599 4.902267 24 C 8.809126 8.383292 6.024072 4.833443 4.741535 25 C 10.211660 9.655735 7.300486 6.185180 5.973816 26 C 11.292597 10.882777 8.498277 7.339366 7.182944 27 C 12.585344 12.073091 9.696011 8.585194 8.356606 28 C 12.903629 12.176255 9.858056 8.844192 8.509091 29 C 11.978361 11.100997 8.854016 7.920748 7.523672 30 C 10.614373 9.797956 7.527566 6.552803 6.198317 31 C 14.300184 13.511611 11.214424 10.236631 9.864610 32 H 1.080583 3.137030 4.464561 4.892512 5.502617 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195888 5.483390 4.174777 2.766820 2.218762 35 H 7.461604 6.923773 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267811 9.315378 7.002115 5.728811 5.881810 38 H 11.217758 11.003841 8.617462 7.404305 7.351764 39 H 13.433024 13.014270 10.619991 9.482266 9.289098 40 H 12.408875 11.374632 9.222743 8.393191 7.925111 41 H 9.943200 8.982211 6.796796 5.918970 5.502720 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659907 2.647775 22 C 3.118967 4.178464 4.709152 4.631646 3.880467 23 C 4.785139 5.668902 6.416719 6.694776 6.158037 24 C 4.863322 5.629853 6.078389 6.235089 5.775628 25 C 6.109157 6.702001 6.964771 7.140307 6.829945 26 C 7.157718 7.722982 8.095741 8.395605 8.120362 27 C 8.362835 8.826864 9.067016 9.361605 9.176835 28 C 8.660527 9.039426 9.057576 9.244983 9.132629 29 C 7.824158 8.191423 8.068088 8.127066 8.012975 30 C 6.522395 6.990600 6.963813 6.999186 6.783712 31 C 10.020182 10.327456 10.262263 10.451559 10.408361 32 H 5.667118 6.319751 7.009587 6.635765 5.801748 33 H 5.513833 6.104633 5.988969 4.901060 3.914422 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088618 2.160071 3.324148 36 H 3.478053 4.396281 4.401357 3.723678 2.718979 37 H 5.620593 6.454104 7.289135 7.668450 7.171266 38 H 7.193208 7.819345 8.373734 8.754151 8.428574 39 H 9.210400 9.666837 9.977734 10.339402 10.163873 40 H 8.327866 8.616903 8.316842 8.281083 8.233440 41 H 5.995825 6.453175 6.283404 6.169577 5.937907 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332616 7.343034 9.050654 9.479271 10.912340 33 H 5.011421 6.459032 8.787384 8.609847 9.786634 34 H 2.953469 3.075181 4.323904 4.700242 6.035556 35 H 4.926035 5.369082 6.841651 6.420003 7.126905 36 H 1.084759 2.125342 4.475127 3.907337 4.938961 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475677 6.206993 7.351036 43 H 3.057452 4.072793 6.035224 6.085978 7.359054 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248398 13.644702 12.777359 11.402822 33 H 11.074522 12.194874 12.175695 11.024130 9.776406 34 H 6.941793 8.218898 8.687045 7.990305 6.669800 35 H 8.193567 9.051966 8.975072 8.017443 7.039155 36 H 6.269777 7.328696 7.303781 6.204594 4.915547 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631296 9.739448 9.746843 8.640142 7.374335 43 H 8.484737 9.690228 9.914078 8.977501 7.664030 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462521 4.166214 0.000000 34 H 10.077510 5.610826 6.084717 0.000000 35 H 10.094139 8.033223 6.981918 4.187721 0.000000 36 H 8.617831 6.902242 4.883701 3.962512 5.180001 37 H 6.628637 9.736494 9.759991 5.033677 7.658881 38 H 4.579181 11.773219 11.295930 6.817651 8.522636 39 H 2.673493 14.053231 13.177069 8.986859 9.937847 40 H 2.673744 13.256423 11.197346 8.613185 8.210548 41 H 4.593721 10.783829 8.886297 6.289783 6.408429 42 H 11.049280 5.198523 2.576441 4.789095 6.246652 43 H 11.269302 4.796671 3.546156 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633189 2.243273 0.000000 39 H 8.332285 4.693942 2.450941 0.000000 40 H 6.513248 6.336644 4.950816 4.297747 0.000000 41 H 4.096859 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477381 8.881623 10.716313 8.886696 43 H 3.193496 6.906274 8.548506 10.574652 9.391813 41 42 43 41 H 0.000000 42 H 6.535996 0.000000 43 H 7.008063 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200911 0.0637571 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3195385527 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1677 193. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000984 0.000000082 -0.000000470 2 9 0.000000604 0.000001943 -0.000000443 3 9 0.000001415 -0.000000125 0.000000602 4 8 -0.000000464 -0.000000028 -0.000000210 5 1 -0.000000425 0.000000044 -0.000000208 6 7 0.000000861 -0.000000186 0.000000455 7 7 0.000000016 -0.000000147 0.000000072 8 7 0.000000414 -0.000000464 0.000000357 9 7 -0.000000311 -0.000000212 -0.000000042 10 7 -0.000000646 -0.000000491 -0.000000092 11 6 0.000000308 -0.000000001 0.000000163 12 6 0.000000925 -0.000000511 0.000000597 13 6 0.000000248 -0.000000709 0.000000382 14 6 0.000000018 -0.000000211 0.000000087 15 6 0.000000518 0.000000191 0.000000124 16 6 0.000000344 0.000000892 -0.000000206 17 6 0.000000779 0.000001377 -0.000000194 18 6 0.000001328 0.000001301 0.000000153 19 6 0.000001406 0.000000820 0.000000376 20 6 0.000001148 0.000000271 0.000000424 21 6 0.000000111 -0.000000249 0.000000141 22 6 -0.000000344 -0.000000135 -0.000000103 23 6 -0.000001146 0.000000075 -0.000000558 24 6 -0.000000750 -0.000000109 -0.000000289 25 6 -0.000000706 -0.000000195 -0.000000240 26 6 -0.000001172 -0.000000085 -0.000000493 27 6 -0.000001153 -0.000000137 -0.000000455 28 6 -0.000000685 -0.000000340 -0.000000144 29 6 -0.000000220 -0.000000467 0.000000102 30 6 -0.000000221 -0.000000391 0.000000051 31 6 -0.000000602 -0.000000459 -0.000000149 32 1 0.000000150 0.000000264 -0.000000032 33 1 0.000001257 -0.000000719 0.000000837 34 1 -0.000000109 0.000000972 -0.000000418 35 1 0.000001578 0.000001570 0.000000097 36 1 0.000000391 -0.000000567 0.000000394 37 1 -0.000001591 0.000000194 -0.000000788 38 1 -0.000001561 0.000000068 -0.000000730 39 1 -0.000001521 -0.000000070 -0.000000661 40 1 0.000000178 -0.000000619 0.000000312 41 1 0.000000140 -0.000000472 0.000000239 42 1 0.000000609 -0.000000895 0.000000616 43 1 -0.000000134 -0.000001068 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 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 0.000000172 RMS 0.000000039 Search for a local minimum. Step number 154 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -1.59D-11 DEPred=-1.33D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-4.14189629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68137 0.31863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 -0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 -0.00000 0.00000 0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 -0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18530 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00001 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00001 -1.97487 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 0.00000 -0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03862 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07712 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31373 0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09333 0.00000 0.00000 0.00001 0.00001 -0.09332 D76 3.02133 0.00000 0.00000 0.00001 0.00001 3.02134 D77 1.24514 0.00000 0.00000 0.00001 0.00001 1.24515 D78 -1.92338 0.00000 0.00000 0.00001 0.00001 -1.92337 D79 -2.68966 0.00000 0.00000 0.00001 0.00001 -2.68965 D80 0.42501 0.00000 0.00000 0.00001 0.00001 0.42502 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13928 -0.00000 -0.00000 -0.00001 -0.00001 -3.13928 D86 0.00231 0.00000 -0.00000 -0.00001 -0.00001 0.00230 D87 0.00177 0.00000 -0.00000 -0.00001 -0.00001 0.00177 D88 -3.13983 0.00000 -0.00000 -0.00001 -0.00001 -3.13983 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D96 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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=-8.830023D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728863 5.277922 7.316790 2 9 0 -1.125667 7.880341 3.771399 3 9 0 3.832378 9.717967 3.954477 4 8 0 3.138741 5.678174 4.877463 5 1 0 3.377155 5.429820 3.958300 6 7 0 5.322730 7.403088 0.970473 7 7 0 4.498309 5.999972 2.520845 8 7 0 4.998402 7.112421 3.111055 9 7 0 2.015994 7.547900 8.471431 10 7 0 -0.444589 9.372475 15.439484 11 6 0 4.713123 6.224591 1.238915 12 6 0 5.480126 7.934846 2.169653 13 6 0 4.933350 7.261384 4.555581 14 6 0 3.529280 6.988478 5.058570 15 6 0 2.380156 8.045002 4.919176 16 6 0 1.043551 7.521105 4.564368 17 6 0 0.089440 8.349182 4.105289 18 6 0 0.282154 9.779914 4.196209 19 6 0 1.557739 10.217360 4.183389 20 6 0 2.589053 9.396522 4.382483 21 6 0 3.037555 7.616454 6.290602 22 6 0 2.288303 6.928970 7.362207 23 6 0 1.086631 5.483341 8.893709 24 6 0 1.331615 6.744124 9.356562 25 6 0 0.942204 7.293463 10.668426 26 6 0 0.248465 6.521590 11.607202 27 6 0 -0.110347 7.050896 12.833838 28 6 0 0.222752 8.373321 13.143669 29 6 0 0.915586 9.154613 12.215017 30 6 0 1.269283 8.614600 10.990466 31 6 0 -0.146584 8.926241 14.413876 32 1 0 4.420037 5.514108 0.479328 33 1 0 5.925485 8.891622 2.398536 34 1 0 0.837034 6.467203 4.690634 35 1 0 -0.579573 10.399895 4.437325 36 1 0 3.644167 8.421687 6.691007 37 1 0 0.576000 4.668832 9.384844 38 1 0 -0.017331 5.494949 11.384285 39 1 0 -0.647562 6.444880 13.553974 40 1 0 1.173577 10.179491 12.455446 41 1 0 1.805872 9.213413 10.265657 42 1 0 5.276793 8.258752 4.810325 43 1 0 5.594747 6.525089 5.018715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243159 0.000000 3 F 5.953481 5.290803 0.000000 4 O 2.845747 4.925250 4.201544 0.000000 5 H 3.744249 5.129852 4.312244 0.981520 0.000000 6 N 7.596575 7.046615 4.060062 4.796844 4.075065 7 N 5.585005 6.060427 4.040081 2.739640 1.910061 8 N 5.634136 6.207252 2.976550 2.938640 2.485439 9 N 2.562897 5.663113 5.330226 4.203932 5.167918 10 N 9.352401 11.782806 12.260391 11.749230 12.726659 11 C 6.836853 6.576203 4.511504 4.002035 3.132335 12 C 6.901033 6.797430 3.013336 4.231654 3.727854 13 C 4.671952 6.140825 2.758309 2.414702 2.476512 14 C 3.356645 4.911289 2.959899 1.379209 1.913936 15 C 3.718800 3.692600 2.416279 2.485773 2.959132 16 C 3.616262 2.337382 3.602184 2.807890 3.191629 17 C 4.736464 1.344537 3.988220 4.126593 4.399244 18 C 5.665592 2.402249 3.558983 5.044647 5.344057 19 C 5.851969 3.582187 2.340037 4.856492 5.126546 20 C 5.129616 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873237 3.241231 2.400861 3.215016 22 C 1.743846 5.045215 4.666401 2.908898 3.875517 23 C 1.715031 6.072719 7.061670 4.514348 5.441289 24 C 2.543270 6.206711 6.654328 4.946138 5.920546 25 C 3.989323 7.224230 7.701197 6.400718 7.377530 26 C 4.705945 8.070579 9.034680 7.372546 8.335848 27 C 6.079799 9.156782 10.074790 8.703152 9.672939 28 C 6.767746 9.481598 9.963871 9.170440 10.148176 29 C 6.299427 8.779816 8.778471 8.418299 9.386522 30 C 4.984027 7.641325 7.569148 7.034648 8.002331 31 C 8.197326 10.738474 11.218645 10.596531 11.574142 32 H 7.351809 6.869616 5.485840 4.583910 3.632899 33 H 7.406733 7.254391 2.735854 4.923137 4.572846 34 H 3.017689 2.587305 4.481236 2.440353 2.839839 35 H 6.313066 2.662673 4.490376 6.026129 6.370777 36 H 3.734067 5.618583 3.033869 3.327350 4.060819 37 H 2.444776 6.687318 8.098559 5.282319 6.154101 38 H 4.431794 8.054472 9.373163 7.234161 8.165294 39 H 6.775813 9.898883 11.087529 9.497671 10.454934 40 H 7.123167 9.272824 8.919007 9.030479 9.980812 41 H 4.918316 7.248888 6.647728 6.580812 7.521121 42 H 5.268352 6.497234 2.224437 3.351889 3.512467 43 H 4.667081 6.968247 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630795 6.149637 0.000000 10 N 15.700087 14.237178 13.664705 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432670 12 C 1.321201 2.197962 1.339657 7.201552 14.603337 13 C 3.608974 2.433222 1.453643 4.891517 12.322267 14 C 4.483403 2.890711 2.442641 3.774997 11.368309 15 C 4.966190 3.797461 3.315753 3.605307 10.973525 16 C 5.589399 4.292457 4.233201 4.026351 11.131499 17 C 6.173289 5.240933 5.159069 4.839097 11.392817 18 C 6.439105 5.905147 5.525945 5.124999 11.274103 19 C 5.693690 5.403458 4.756964 5.071816 11.463979 20 C 4.805058 4.318276 3.555082 4.523859 11.465637 21 C 5.794076 4.354065 3.769415 2.409212 9.945400 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247057 7.169026 2.303136 7.766413 24 C 9.310731 7.570253 7.251712 1.377638 6.860399 25 C 10.641961 8.983433 8.579008 2.458567 5.385952 26 C 11.818003 10.044657 9.751692 3.743064 4.826412 27 C 13.053038 11.344689 10.983425 4.878416 3.505829 28 C 13.233965 11.694339 11.182578 5.072164 2.591219 29 C 12.203710 10.805769 10.184403 4.219818 3.506383 30 C 10.876509 9.433841 8.845789 2.835659 4.827576 31 C 14.593097 13.098941 12.550482 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197464 33 H 2.149049 3.226985 2.129020 7.346411 14.521549 34 H 5.902283 4.281497 4.497595 4.105153 11.208075 35 H 7.472423 6.986924 6.609106 5.580757 11.050851 36 H 6.048109 4.897398 4.045267 2.566001 9.703493 37 H 10.040381 8.016915 8.055383 3.346183 7.734631 38 H 11.857686 9.960251 9.809185 4.102894 5.626935 39 H 13.960911 12.182276 11.890209 5.843237 3.488146 40 H 12.523118 11.279118 10.552433 4.848434 3.489157 41 H 10.101782 8.806675 8.111396 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953970 12.122442 43 H 4.151281 2.777999 2.083207 5.076895 12.376333 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612099 1.516208 0.000000 15 C 4.722388 4.145096 2.695377 1.567214 0.000000 16 C 5.119116 5.058561 3.898470 2.589745 1.478807 17 C 5.840243 5.742635 4.984930 3.820047 2.449963 18 C 6.404638 5.876233 5.301487 4.368021 2.816774 19 C 5.879505 4.964889 4.502340 3.883116 2.436574 20 C 4.945183 3.923190 3.175611 2.672040 1.469111 21 C 5.501304 4.801015 2.594303 1.467668 1.580075 22 C 6.623489 6.177551 3.870907 2.617309 2.687446 23 C 8.502750 8.397952 6.064489 4.789599 4.902267 24 C 8.809126 8.383295 6.024074 4.833443 4.741531 25 C 10.211660 9.655737 7.300490 6.185181 5.973810 26 C 11.292597 10.882780 8.498282 7.339367 7.182937 27 C 12.585344 12.073095 9.696016 8.585195 8.356598 28 C 12.903629 12.176259 9.858063 8.844193 8.509082 29 C 11.978361 11.101000 8.854022 7.920750 7.523663 30 C 10.614373 9.797959 7.527571 6.552804 6.198310 31 C 14.300184 13.511615 11.214431 10.236633 9.864600 32 H 1.080583 3.137030 4.464561 4.892512 5.502617 33 H 3.150809 1.079886 2.880078 4.054570 4.431675 34 H 5.195892 5.483395 4.174777 2.766820 2.218762 35 H 7.461610 6.923782 6.344805 5.376466 3.812834 36 H 5.974546 4.904121 2.751061 2.175347 2.208846 37 H 9.267812 9.315379 7.002115 5.728811 5.881811 38 H 11.217758 11.003843 8.617466 7.404305 7.351758 39 H 13.433024 13.014274 10.619997 9.482267 9.289090 40 H 12.408875 11.374636 9.222749 8.393192 7.925102 41 H 9.943200 8.982214 6.796801 5.918971 5.502712 42 H 4.148554 2.668222 1.085169 2.174632 2.906551 43 H 3.892871 3.180834 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639134 3.742174 4.081577 3.659906 2.647775 22 C 3.118964 4.178458 4.709146 4.631643 3.880467 23 C 4.785136 5.668897 6.416714 6.694773 6.158037 24 C 4.863312 5.629838 6.078374 6.235079 5.775624 25 C 6.109142 6.701979 6.964747 7.140292 6.829939 26 C 7.157702 7.722958 8.095717 8.395589 8.120354 27 C 8.362817 8.826836 9.066986 9.361585 9.176826 28 C 8.660507 9.039395 9.057543 9.244960 9.132618 29 C 7.824139 8.191393 8.068056 8.127044 8.012965 30 C 6.522378 6.990575 6.963786 6.999167 6.783704 31 C 10.020161 10.327423 10.262227 10.451535 10.408349 32 H 5.667120 6.319756 7.009592 6.635767 5.801747 33 H 5.513840 6.104643 5.988979 4.901069 3.914428 34 H 1.081342 2.107931 3.395056 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396280 4.401355 3.723677 2.718980 37 H 5.620592 6.454101 7.289132 7.668449 7.171267 38 H 7.193194 7.819324 8.373712 8.754137 8.428567 39 H 9.210381 9.666808 9.977704 10.339382 10.163863 40 H 8.327847 8.616873 8.316808 8.281059 8.233429 41 H 5.995809 6.453151 6.283378 6.169559 5.937899 42 H 4.304063 5.235826 5.257136 4.249770 2.949833 43 H 4.681011 5.871121 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343034 9.050654 9.479271 10.912340 33 H 5.011423 6.459034 8.787386 8.609850 9.786638 34 H 2.953468 3.075177 4.323901 4.700232 6.035542 35 H 4.926032 5.369075 6.841644 6.419984 7.126875 36 H 1.084759 2.125343 4.475127 3.907339 4.938964 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673717 2.143445 42 H 2.760063 4.148674 6.475676 6.206996 7.351041 43 H 3.057451 4.072794 6.035224 6.085983 7.359062 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248397 13.644700 12.777358 11.402821 33 H 11.074526 12.194879 12.175701 11.024135 9.776411 34 H 6.941778 8.218881 8.687027 7.990287 6.669785 35 H 8.193536 9.051928 8.975029 8.017401 7.039119 36 H 6.269780 7.328699 7.303785 6.204598 4.915551 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631300 9.739454 9.746850 8.640148 7.374341 43 H 8.484746 9.690239 9.914090 8.977512 7.664040 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462526 4.166214 0.000000 34 H 10.077491 5.610829 6.084723 0.000000 35 H 10.094093 8.033229 6.981929 4.187721 0.000000 36 H 8.617835 6.902242 4.883703 3.962511 5.179997 37 H 6.628637 9.736495 9.759992 5.033675 7.658876 38 H 4.579181 11.773219 11.295934 6.817637 8.522609 39 H 2.673493 14.053230 13.177074 8.986841 9.937809 40 H 2.673744 13.256421 11.197351 8.613167 8.210504 41 H 4.593721 10.783828 8.886301 6.289769 6.408396 42 H 11.049287 5.198523 2.576441 4.789095 6.246650 43 H 11.269315 4.796672 3.546153 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633191 2.243273 0.000000 39 H 8.332288 4.693942 2.450941 0.000000 40 H 6.513252 6.336644 4.950816 4.297747 0.000000 41 H 4.096863 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477380 8.881627 10.716320 8.886703 43 H 3.193494 6.906273 8.548514 10.574663 9.391825 41 42 43 41 H 0.000000 42 H 6.536001 0.000000 43 H 7.008071 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200916 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3198652419 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000015 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2811. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2811. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 2335 1821. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 0.000000137 -0.000000524 2 9 0.000000618 0.000001930 -0.000000495 3 9 0.000001369 -0.000000130 0.000000689 4 8 -0.000000478 -0.000000040 -0.000000184 5 1 -0.000000424 0.000000052 -0.000000214 6 7 0.000000855 -0.000000218 0.000000507 7 7 0.000000058 -0.000000194 0.000000077 8 7 0.000000417 -0.000000454 0.000000387 9 7 -0.000000209 -0.000000236 0.000000001 10 7 -0.000000586 -0.000000504 -0.000000042 11 6 0.000000374 0.000000014 0.000000124 12 6 0.000000847 -0.000000457 0.000000526 13 6 0.000000227 -0.000000709 0.000000370 14 6 0.000000103 -0.000000176 0.000000141 15 6 0.000000437 0.000000248 0.000000119 16 6 0.000000367 0.000000897 -0.000000165 17 6 0.000000753 0.000001392 -0.000000179 18 6 0.000001315 0.000001252 0.000000073 19 6 0.000001550 0.000000768 0.000000382 20 6 0.000001127 0.000000261 0.000000434 21 6 0.000000095 -0.000000240 0.000000131 22 6 -0.000000340 -0.000000152 -0.000000120 23 6 -0.000001226 0.000000081 -0.000000567 24 6 -0.000000718 -0.000000112 -0.000000283 25 6 -0.000000733 -0.000000192 -0.000000250 26 6 -0.000001183 -0.000000077 -0.000000511 27 6 -0.000001167 -0.000000234 -0.000000477 28 6 -0.000000630 -0.000000370 -0.000000200 29 6 -0.000000153 -0.000000439 0.000000044 30 6 -0.000000235 -0.000000379 0.000000038 31 6 -0.000000683 -0.000000401 -0.000000063 32 1 0.000000174 0.000000248 -0.000000016 33 1 0.000001244 -0.000000717 0.000000841 34 1 -0.000000114 0.000000963 -0.000000416 35 1 0.000001541 0.000001591 0.000000060 36 1 0.000000361 -0.000000566 0.000000381 37 1 -0.000001596 0.000000202 -0.000000794 38 1 -0.000001570 0.000000080 -0.000000727 39 1 -0.000001516 -0.000000071 -0.000000641 40 1 0.000000196 -0.000000612 0.000000335 41 1 0.000000128 -0.000000474 0.000000249 42 1 0.000000610 -0.000000896 0.000000617 43 1 -0.000000151 -0.000001064 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 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 0.000000196 RMS 0.000000042 Search for a local minimum. Step number 155 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 1.32D-11 DEPred=-8.83D-12 R=-1.49D+00 Trust test=-1.49D+00 RLast= 3.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-4.74253945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70937 0.29063 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 -0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05394 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11431 A43 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 -0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 -0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 2.10881 0.00000 -0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 -0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00001 -0.00001 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00001 -0.00001 -3.02773 D22 1.18530 -0.00000 -0.00000 -0.00001 -0.00001 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00001 -0.00001 2.25164 D24 0.09529 -0.00000 -0.00000 -0.00001 -0.00001 0.09528 D25 -1.97487 -0.00000 -0.00000 -0.00001 -0.00001 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 0.00000 -0.00000 0.00000 0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54577 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85794 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 -0.00000 -0.00001 2.45077 D42 -0.07442 -0.00000 -0.00000 -0.00000 -0.00001 -0.07443 D43 0.10018 0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00001 -0.00001 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00001 -0.00001 -2.51651 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49313 D57 1.19642 -0.00000 -0.00000 -0.00001 -0.00001 1.19641 D58 -2.07712 -0.00000 -0.00000 -0.00000 -0.00001 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 0.00000 -0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84762 0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09332 -0.00000 -0.00000 -0.00002 -0.00002 -0.09334 D76 3.02134 -0.00000 -0.00000 -0.00002 -0.00002 3.02132 D77 1.24515 -0.00000 -0.00000 -0.00002 -0.00002 1.24513 D78 -1.92337 -0.00000 -0.00000 -0.00002 -0.00002 -1.92339 D79 -2.68965 -0.00000 -0.00000 -0.00002 -0.00002 -2.68967 D80 0.42502 -0.00000 -0.00000 -0.00002 -0.00002 0.42500 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00078 D85 -3.13928 0.00000 0.00000 0.00003 0.00003 -3.13925 D86 0.00230 0.00000 0.00000 0.00003 0.00003 0.00233 D87 0.00177 0.00000 0.00000 0.00003 0.00003 0.00180 D88 -3.13983 -0.00000 0.00000 0.00003 0.00003 -3.13980 D89 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D90 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14106 D93 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00005 D95 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 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 0.000108 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.590401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728820 5.277935 7.316776 2 9 0 -1.125659 7.880342 3.771351 3 9 0 3.832384 9.717971 3.954492 4 8 0 3.138733 5.678176 4.877466 5 1 0 3.377155 5.429820 3.958306 6 7 0 5.322739 7.403085 0.970486 7 7 0 4.498322 5.999966 2.520858 8 7 0 4.998407 7.112418 3.111067 9 7 0 2.015985 7.547902 8.471432 10 7 0 -0.444549 9.372461 15.439507 11 6 0 4.713139 6.224585 1.238928 12 6 0 5.480128 7.934845 2.169665 13 6 0 4.933346 7.261383 4.555593 14 6 0 3.529273 6.988480 5.058574 15 6 0 2.380150 8.045004 4.919168 16 6 0 1.043549 7.521107 4.564347 17 6 0 0.089444 8.349184 4.105255 18 6 0 0.282157 9.779915 4.196173 19 6 0 1.557743 10.217363 4.183369 20 6 0 2.589053 9.396525 4.382478 21 6 0 3.037539 7.616459 6.290600 22 6 0 2.288282 6.928976 7.362203 23 6 0 1.086596 5.483353 8.893698 24 6 0 1.331599 6.744129 9.356560 25 6 0 0.942201 7.293463 10.668430 26 6 0 0.248490 6.521581 11.607218 27 6 0 -0.110312 7.050883 12.833859 28 6 0 0.222771 8.373314 13.143683 29 6 0 0.915578 9.154615 12.215019 30 6 0 1.269265 8.614605 10.990462 31 6 0 -0.146553 8.926230 14.413895 32 1 0 4.420060 5.514098 0.479341 33 1 0 5.925481 8.891625 2.398549 34 1 0 0.837030 6.467206 4.690612 35 1 0 -0.579573 10.399897 4.437276 36 1 0 3.644148 8.421693 6.691007 37 1 0 0.575953 4.668847 9.384829 38 1 0 -0.017291 5.494934 11.384308 39 1 0 -0.647505 6.444859 13.554004 40 1 0 1.173557 10.179497 12.455442 41 1 0 1.805833 9.213426 10.265644 42 1 0 5.276790 8.258751 4.810338 43 1 0 5.594739 6.525087 5.018731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243148 0.000000 3 F 5.953474 5.290804 0.000000 4 O 2.845748 4.925248 4.201544 0.000000 5 H 3.744249 5.129848 4.312249 0.981520 0.000000 6 N 7.596573 7.046592 4.060068 4.796841 4.075063 7 N 5.585007 6.060421 4.040092 2.739641 1.910062 8 N 5.634138 6.207243 2.976555 2.938639 2.485439 9 N 2.562897 5.663144 5.330221 4.203930 5.167917 10 N 9.352401 11.782876 12.260387 11.749227 12.726657 11 C 6.836852 6.576189 4.511515 4.002034 3.132335 12 C 6.901032 6.797410 3.013338 4.231651 3.727852 13 C 4.671958 6.140821 2.758308 2.414702 2.476512 14 C 3.356647 4.911288 2.959897 1.379209 1.913936 15 C 3.718794 3.692600 2.416278 2.485772 2.959132 16 C 3.616252 2.337382 3.602185 2.807888 3.191627 17 C 4.736453 1.344537 3.988221 4.126592 4.399241 18 C 5.665582 2.402249 3.558983 5.044646 5.344055 19 C 5.851962 3.582188 2.340037 4.856493 5.126547 20 C 5.129609 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873240 3.241224 2.400860 3.215016 22 C 1.743845 5.045226 4.666394 2.908897 3.875517 23 C 1.715030 6.072731 7.061664 4.514348 5.441289 24 C 2.543270 6.206742 6.654322 4.946137 5.920545 25 C 3.989323 7.224276 7.701192 6.400716 7.377529 26 C 4.705945 8.070646 9.034679 7.372544 8.335847 27 C 6.079799 9.156854 10.074789 8.703149 9.672938 28 C 6.767746 9.481660 9.963866 9.170438 10.148175 29 C 6.299428 8.779860 8.778464 8.418297 9.386521 30 C 4.984027 7.641359 7.569140 7.034646 8.002330 31 C 8.197327 10.738541 11.218641 10.596529 11.574141 32 H 7.351808 6.869603 5.485853 4.583910 3.632899 33 H 7.406731 7.254367 2.735847 4.923133 4.572844 34 H 3.017680 2.587304 4.481238 2.440352 2.839837 35 H 6.313057 2.662672 4.490376 6.026129 6.370775 36 H 3.734070 5.618586 3.033857 3.327350 4.060819 37 H 2.444776 6.687324 8.098552 5.282320 6.154101 38 H 4.431794 8.054549 9.373164 7.234159 8.165293 39 H 6.775813 9.898967 11.087529 9.497669 10.454933 40 H 7.123167 9.272860 8.918997 9.030477 9.980811 41 H 4.918316 7.248903 6.647715 6.580811 7.521120 42 H 5.268357 6.497233 2.224433 3.351889 3.512467 43 H 4.667091 6.968244 3.799079 2.601765 2.691058 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198767 6.630795 6.149634 0.000000 10 N 15.700083 14.237176 13.664698 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201547 14.603329 13 C 3.608974 2.433222 1.453643 4.891512 12.322256 14 C 4.483400 2.890713 2.442641 3.774996 11.368306 15 C 4.966184 3.797463 3.315752 3.605316 10.973540 16 C 5.589386 4.292456 4.233196 4.026371 11.131533 17 C 6.173270 5.240930 5.159061 4.839124 11.392871 18 C 6.439088 5.905146 5.525939 5.125025 11.274159 19 C 5.693679 5.403461 4.756962 5.071833 11.464016 20 C 4.805053 4.318281 3.555083 4.523866 11.465653 21 C 5.794073 4.354067 3.769415 2.409212 9.945399 22 C 7.091315 5.402403 5.044857 1.299078 8.870277 23 C 9.187359 7.247059 7.169026 2.303136 7.766413 24 C 9.310728 7.570253 7.251710 1.377638 6.860399 25 C 10.641957 8.983433 8.579004 2.458567 5.385952 26 C 11.818000 10.044655 9.751686 3.743064 4.826412 27 C 13.053035 11.344688 10.983418 4.878416 3.505829 28 C 13.233962 11.694338 11.182572 5.072164 2.591219 29 C 12.203706 10.805768 10.184399 4.219818 3.506383 30 C 10.876505 9.433841 8.845786 2.835659 4.827577 31 C 14.593093 13.098940 12.550475 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197467 33 H 2.149049 3.226985 2.129020 7.346404 14.521537 34 H 5.902270 4.281496 4.497590 4.105172 11.208108 35 H 7.472403 6.986922 6.609101 5.580790 11.050925 36 H 6.048107 4.897400 4.045267 2.565996 9.703486 37 H 10.040378 8.016916 8.055384 3.346183 7.734632 38 H 11.857683 9.960249 9.809179 4.102894 5.626935 39 H 13.960908 12.182274 11.890201 5.843237 3.488146 40 H 12.523114 11.279118 10.552430 4.848434 3.489157 41 H 10.101778 8.806676 8.111395 2.457098 5.644321 42 H 3.934303 3.309055 2.068598 4.953965 12.122429 43 H 4.151283 2.777995 2.083207 5.076887 12.376312 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481911 2.538734 0.000000 14 C 4.071212 3.612095 1.516208 0.000000 15 C 4.722386 4.145089 2.695378 1.567214 0.000000 16 C 5.119109 5.058549 3.898469 2.589745 1.478807 17 C 5.840232 5.742618 4.984928 3.820047 2.449962 18 C 6.404629 5.876216 5.301485 4.368021 2.816773 19 C 5.879502 4.964876 4.502340 3.883117 2.436575 20 C 4.945185 3.923182 3.175611 2.672040 1.469110 21 C 5.501304 4.801012 2.594304 1.467668 1.580075 22 C 6.623488 6.177548 3.870907 2.617309 2.687448 23 C 8.502749 8.397950 6.064490 4.789599 4.902268 24 C 8.809125 8.383290 6.024070 4.833442 4.741538 25 C 10.211659 9.655732 7.300483 6.185180 5.973820 26 C 11.292597 10.882773 8.498271 7.339365 7.182953 27 C 12.585344 12.073087 9.696004 8.585193 8.356615 28 C 12.903629 12.176252 9.858053 8.844191 8.509096 29 C 11.978360 11.100994 8.854016 7.920748 7.523672 30 C 10.614372 9.797954 7.527566 6.552803 6.198316 31 C 14.300183 13.511607 11.214420 10.236631 9.864615 32 H 1.080583 3.137030 4.464560 4.892513 5.502616 33 H 3.150809 1.079886 2.880078 4.054565 4.431665 34 H 5.195884 5.483384 4.174776 2.766821 2.218762 35 H 7.461600 6.923765 6.344805 5.376467 3.812834 36 H 5.974546 4.904119 2.751063 2.175347 2.208845 37 H 9.267811 9.315377 7.002117 5.728811 5.881810 38 H 11.217758 11.003837 8.617454 7.404304 7.351776 39 H 13.433024 13.014266 10.619983 9.482265 9.289110 40 H 12.408874 11.374630 9.222745 8.393190 7.925108 41 H 9.943199 8.982209 6.796801 5.918970 5.502713 42 H 4.148554 2.668223 1.085169 2.174632 2.906553 43 H 3.892869 3.180837 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639136 3.742177 4.081580 3.659908 2.647774 22 C 3.118970 4.178468 4.709155 4.631648 3.880467 23 C 4.785141 5.668905 6.416721 6.694776 6.158036 24 C 4.863329 5.629863 6.078398 6.235094 5.775629 25 C 6.109167 6.702015 6.964784 7.140315 6.829948 26 C 7.157737 7.723010 8.095768 8.395623 8.120370 27 C 8.362854 8.826892 9.067043 9.361623 9.176844 28 C 8.660539 9.039443 9.057593 9.244993 9.132632 29 C 7.824161 8.191428 8.068092 8.127066 8.012973 30 C 6.522395 6.990602 6.963814 6.999184 6.783709 31 C 10.020195 10.327475 10.262281 10.451570 10.408364 32 H 5.667115 6.319747 7.009585 6.635766 5.801750 33 H 5.513824 6.104622 5.988957 4.901051 3.914415 34 H 1.081342 2.107931 3.395055 3.852324 3.427163 35 H 3.307281 2.182486 1.088618 2.160071 3.324147 36 H 3.478053 4.396282 4.401357 3.723677 2.718976 37 H 5.620594 6.454105 7.289134 7.668450 7.171264 38 H 7.193235 7.819383 8.373770 8.754176 8.428586 39 H 9.210424 9.666872 9.977769 10.339425 10.163884 40 H 8.327863 8.616900 8.316837 8.281076 8.233433 41 H 5.995816 6.453162 6.283389 6.169563 5.937896 42 H 4.304063 5.235826 5.257137 4.249772 2.949834 43 H 4.681010 5.871120 6.284428 5.534264 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228454 32 H 6.332616 7.343034 9.050654 9.479272 10.912341 33 H 5.011418 6.459029 8.787382 8.609843 9.786630 34 H 2.953470 3.075185 4.323908 4.700250 6.035567 35 H 4.926037 5.369086 6.841654 6.420014 7.126922 36 H 1.084759 2.125342 4.475127 3.907336 4.938959 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228562 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148674 6.475677 6.206992 7.351033 43 H 3.057453 4.072793 6.035225 6.085976 7.359050 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926721 13.248400 13.644703 12.777359 11.402821 33 H 11.074516 12.194868 12.175690 11.024126 9.776403 34 H 6.941814 8.218918 8.687057 7.990309 6.669803 35 H 8.193601 9.052000 8.975094 8.017449 7.039157 36 H 6.269772 7.328691 7.303778 6.204592 4.915546 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631289 9.739441 9.746839 8.640141 7.374336 43 H 8.484725 9.690217 9.914072 8.977501 7.664032 31 32 33 34 35 31 C 0.000000 32 H 15.055511 0.000000 33 H 13.462515 4.166214 0.000000 34 H 10.077523 5.610822 6.084709 0.000000 35 H 10.094163 8.033220 6.981907 4.187721 0.000000 36 H 8.617828 6.902242 4.883699 3.962513 5.180002 37 H 6.628637 9.736494 9.759989 5.033679 7.658881 38 H 4.579181 11.773222 11.295924 6.817678 8.522681 39 H 2.673493 14.053233 13.177063 8.986883 9.937891 40 H 2.673744 13.256422 11.197342 8.613184 8.210544 41 H 4.593721 10.783828 8.886295 6.289776 6.408413 42 H 11.049275 5.198523 2.576442 4.789096 6.246653 43 H 11.269296 4.796669 3.546158 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633183 2.243273 0.000000 39 H 8.332279 4.693942 2.450941 0.000000 40 H 6.513248 6.336644 4.950816 4.297747 0.000000 41 H 4.096861 4.789743 4.289799 4.949459 2.475536 42 H 2.495794 7.477382 8.881614 10.716304 8.886698 43 H 3.193498 6.906276 8.548489 10.574637 9.391817 41 42 43 41 H 0.000000 42 H 6.536001 0.000000 43 H 7.008072 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200908 0.0637571 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3193750610 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000041 0.000027 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2999. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3322 3215. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2999. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1155 225. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000977 0.000000105 -0.000000481 2 9 0.000000642 0.000001955 -0.000000458 3 9 0.000001321 -0.000000150 0.000000648 4 8 -0.000000466 0.000000026 -0.000000157 5 1 -0.000000405 0.000000044 -0.000000233 6 7 0.000000864 -0.000000225 0.000000494 7 7 0.000000024 -0.000000139 0.000000080 8 7 0.000000366 -0.000000489 0.000000341 9 7 -0.000000297 -0.000000225 -0.000000069 10 7 -0.000000633 -0.000000469 -0.000000036 11 6 0.000000345 0.000000026 0.000000126 12 6 0.000000918 -0.000000481 0.000000589 13 6 0.000000279 -0.000000701 0.000000411 14 6 -0.000000009 -0.000000351 0.000000073 15 6 0.000000586 0.000000381 0.000000233 16 6 0.000000307 0.000000860 -0.000000218 17 6 0.000000738 0.000001377 -0.000000204 18 6 0.000001368 0.000001334 0.000000104 19 6 0.000001472 0.000000620 0.000000427 20 6 0.000001149 0.000000364 0.000000335 21 6 0.000000122 -0.000000208 0.000000068 22 6 -0.000000365 -0.000000108 -0.000000081 23 6 -0.000001183 0.000000053 -0.000000522 24 6 -0.000000739 -0.000000133 -0.000000302 25 6 -0.000000719 -0.000000214 -0.000000249 26 6 -0.000001207 -0.000000083 -0.000000460 27 6 -0.000001156 -0.000000183 -0.000000497 28 6 -0.000000654 -0.000000328 -0.000000177 29 6 -0.000000186 -0.000000497 0.000000074 30 6 -0.000000204 -0.000000328 0.000000080 31 6 -0.000000619 -0.000000479 -0.000000168 32 1 0.000000157 0.000000260 -0.000000025 33 1 0.000001254 -0.000000717 0.000000825 34 1 -0.000000110 0.000000944 -0.000000404 35 1 0.000001548 0.000001586 0.000000093 36 1 0.000000397 -0.000000603 0.000000395 37 1 -0.000001601 0.000000203 -0.000000791 38 1 -0.000001588 0.000000080 -0.000000740 39 1 -0.000001539 -0.000000069 -0.000000662 40 1 0.000000200 -0.000000612 0.000000324 41 1 0.000000144 -0.000000479 0.000000256 42 1 0.000000605 -0.000000899 0.000000608 43 1 -0.000000149 -0.000001045 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001955 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 0.000000083 RMS 0.000000022 Search for a local minimum. Step number 156 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -2.59D-11 DEPred=-1.59D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-9.75510197D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.46037182D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 -0.00000 2.98590 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 -0.00000 -0.00000 1.94634 A29 2.08083 -0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10300 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07248 A36 2.08667 -0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03337 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05394 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14696 -0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93020 A48 1.94048 0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 -0.00000 2.12027 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10876 A62 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00001 0.00001 3.13975 D5 -0.81310 0.00000 0.00000 -0.00001 -0.00001 -0.81311 D6 1.73458 0.00000 0.00000 -0.00001 -0.00001 1.73457 D7 2.95564 -0.00000 0.00000 -0.00001 -0.00001 2.95563 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00001 0.00001 -0.87136 D21 -3.02773 0.00000 0.00000 0.00001 0.00001 -3.02772 D22 1.18529 0.00000 0.00000 0.00001 0.00001 1.18530 D23 2.25164 0.00000 0.00000 0.00001 0.00001 2.25165 D24 0.09528 0.00000 0.00000 0.00001 0.00001 0.09530 D25 -1.97488 0.00000 0.00000 0.00001 0.00001 -1.97487 D26 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D30 1.14929 0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54577 0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92430 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 0.00001 0.00001 -2.56382 D41 2.45077 0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07443 0.00000 0.00000 0.00001 0.00001 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36107 D46 0.21177 -0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 0.00000 0.00000 0.00000 -2.85491 D48 0.30109 -0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 -0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 -0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51651 0.00000 0.00000 0.00001 0.00001 -2.51650 D56 0.49313 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19641 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 0.00000 0.00000 0.00000 -0.25823 D72 2.69314 -0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 0.00000 -0.00001 -0.00001 2.76419 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24085 D75 -0.09334 0.00000 0.00000 -0.00000 -0.00000 -0.09334 D76 3.02132 0.00000 0.00000 0.00000 0.00000 3.02132 D77 1.24513 0.00000 0.00000 0.00000 0.00000 1.24513 D78 -1.92339 0.00000 0.00000 0.00000 0.00000 -1.92339 D79 -2.68967 0.00000 0.00000 0.00000 0.00000 -2.68966 D80 0.42500 0.00000 0.00000 0.00001 0.00001 0.42500 D81 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00550 D82 -3.13558 -0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14029 0.00000 0.00000 -0.00001 -0.00001 3.14028 D84 -0.00078 -0.00000 0.00000 -0.00001 -0.00001 -0.00079 D85 -3.13925 -0.00000 0.00000 -0.00012 -0.00012 -3.13937 D86 0.00233 -0.00000 0.00000 -0.00012 -0.00012 0.00222 D87 0.00180 -0.00000 0.00000 -0.00012 -0.00012 0.00168 D88 -3.13980 -0.00000 0.00000 -0.00012 -0.00012 -3.13992 D89 -3.14139 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D90 0.00052 -0.00000 0.00000 -0.00001 -0.00001 0.00051 D91 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00021 D92 -3.14106 -0.00000 0.00000 -0.00001 -0.00001 -3.14108 D93 -3.14153 -0.00000 0.00000 0.00001 0.00001 -3.14152 D94 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00001 0.00001 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14098 0.00000 0.00000 0.00001 0.00001 3.14099 D100 -0.00040 0.00000 0.00000 0.00001 0.00001 -0.00039 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00001 0.00001 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000068 0.000004 NO Predicted change in Energy=-1.775546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728853 5.277934 7.316790 2 9 0 -1.125671 7.880274 3.771356 3 9 0 3.832344 9.717974 3.954460 4 8 0 3.138757 5.678180 4.877476 5 1 0 3.377176 5.429825 3.958314 6 7 0 5.322747 7.403095 0.970485 7 7 0 4.498329 5.999982 2.520861 8 7 0 4.998409 7.112439 3.111066 9 7 0 2.015983 7.547912 8.471431 10 7 0 -0.444534 9.372458 15.439515 11 6 0 4.713149 6.224596 1.238930 12 6 0 5.480132 7.934863 2.169661 13 6 0 4.933347 7.261413 4.555591 14 6 0 3.529278 6.988491 5.058575 15 6 0 2.380138 8.044998 4.919167 16 6 0 1.043544 7.521078 4.564352 17 6 0 0.089425 8.349136 4.105254 18 6 0 0.282117 9.779872 4.196160 19 6 0 1.557696 10.217335 4.183349 20 6 0 2.589021 9.396516 4.382460 21 6 0 3.037536 7.616471 6.290598 22 6 0 2.288290 6.928983 7.362206 23 6 0 1.086624 5.483351 8.893710 24 6 0 1.331607 6.744134 9.356563 25 6 0 0.942203 7.293469 10.668431 26 6 0 0.248383 6.521625 11.607169 27 6 0 -0.110416 7.050924 12.833812 28 6 0 0.222778 8.373315 13.143687 29 6 0 0.915692 9.154580 12.215071 30 6 0 1.269375 8.614573 10.990513 31 6 0 -0.146542 8.926228 14.413901 32 1 0 4.420073 5.514104 0.479347 33 1 0 5.925483 8.891643 2.398542 34 1 0 0.837041 6.467174 4.690627 35 1 0 -0.579622 10.399843 4.437261 36 1 0 3.644136 8.421714 6.691000 37 1 0 0.576002 4.668838 9.384849 38 1 0 -0.017493 5.495012 11.384215 39 1 0 -0.647695 6.444930 13.553918 40 1 0 1.173755 10.179431 12.455533 41 1 0 1.806025 9.213365 10.265731 42 1 0 5.276775 8.258787 4.810329 43 1 0 5.594750 6.525130 5.018735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243146 0.000000 3 F 5.953477 5.290801 0.000000 4 O 2.845747 4.925248 4.201542 0.000000 5 H 3.744249 5.129842 4.312239 0.981521 0.000000 6 N 7.596576 7.046607 4.060059 4.796845 4.075066 7 N 5.585005 6.060413 4.040075 2.739640 1.910061 8 N 5.634138 6.207247 2.976548 2.938640 2.485441 9 N 2.562897 5.663141 5.330231 4.203931 5.167917 10 N 9.352401 11.782890 12.260405 11.749227 12.726657 11 C 6.836854 6.576189 4.511498 4.002036 3.132336 12 C 6.901036 6.797428 3.013337 4.231656 3.727856 13 C 4.671957 6.140823 2.758307 2.414702 2.476514 14 C 3.356646 4.911288 2.959897 1.379209 1.913935 15 C 3.718792 3.692601 2.416279 2.485773 2.959130 16 C 3.616249 2.337382 3.602183 2.807889 3.191623 17 C 4.736451 1.344536 3.988219 4.126592 4.399235 18 C 5.665582 2.402248 3.558983 5.044647 5.344049 19 C 5.851959 3.582185 2.340037 4.856490 5.126538 20 C 5.129610 4.058494 1.353651 3.791210 4.066414 21 C 2.869578 4.873239 3.241230 2.400860 3.215015 22 C 1.743845 5.045224 4.666401 2.908898 3.875516 23 C 1.715031 6.072726 7.061670 4.514348 5.441289 24 C 2.543270 6.206736 6.654331 4.946137 5.920545 25 C 3.989323 7.224271 7.701204 6.400716 7.377529 26 C 4.705945 8.070559 9.034676 7.372546 8.335848 27 C 6.079798 9.156783 10.074790 8.703151 9.672938 28 C 6.767745 9.481666 9.963882 9.170437 10.148174 29 C 6.299427 8.779940 8.778494 8.418294 9.386519 30 C 4.984026 7.641444 7.569170 7.034644 8.002329 31 C 8.197325 10.738551 11.218658 10.596528 11.574140 32 H 7.351807 6.869597 5.485833 4.583910 3.632899 33 H 7.406738 7.254396 2.735862 4.923140 4.572849 34 H 3.017674 2.587305 4.481236 2.440353 2.839835 35 H 6.313058 2.662673 4.490377 6.026129 6.370770 36 H 3.734069 5.618588 3.033869 3.327349 4.060817 37 H 2.444777 6.687325 8.098559 5.282319 6.154101 38 H 4.431794 8.054388 9.373148 7.234163 8.165294 39 H 6.775812 9.898848 11.087522 9.497672 10.454934 40 H 7.123166 9.272994 8.919040 9.030473 9.980809 41 H 4.918315 7.249061 6.647762 6.580806 7.521117 42 H 5.268356 6.497234 2.224437 3.351889 3.512468 43 H 4.667088 6.968244 3.799080 2.601765 2.691063 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198772 6.630793 6.149635 0.000000 10 N 15.700087 14.237173 13.664697 7.611655 0.000000 11 C 1.353711 1.319070 2.091538 7.831663 15.432671 12 C 1.321200 2.197963 1.339657 7.201553 14.603333 13 C 3.608974 2.433223 1.453643 4.891513 12.322252 14 C 4.483404 2.890709 2.442642 3.774997 11.368307 15 C 4.966193 3.797458 3.315756 3.605314 10.973543 16 C 5.589399 4.292450 4.233201 4.026367 11.131539 17 C 6.173284 5.240921 5.159065 4.839121 11.392883 18 C 6.439099 5.905136 5.525942 5.125025 11.274176 19 C 5.693685 5.403448 4.756961 5.071834 11.464031 20 C 4.805056 4.318269 3.555081 4.523869 11.465665 21 C 5.794076 4.354063 3.769415 2.409213 9.945400 22 C 7.091319 5.402401 5.044858 1.299078 8.870277 23 C 9.187364 7.247057 7.169027 2.303137 7.766412 24 C 9.310732 7.570251 7.251711 1.377638 6.860398 25 C 10.641962 8.983431 8.579006 2.458567 5.385952 26 C 11.818004 10.044658 9.751696 3.743064 4.826412 27 C 13.053039 11.344689 10.983427 4.878415 3.505830 28 C 13.233966 11.694335 11.182573 5.072164 2.591220 29 C 12.203711 10.805762 10.184391 4.219818 3.506383 30 C 10.876510 9.433834 8.845778 2.835659 4.827576 31 C 14.593098 13.098936 12.550475 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197467 33 H 2.149049 3.226986 2.129020 7.346414 14.521545 34 H 5.902285 4.281493 4.497596 4.105165 11.208108 35 H 7.472416 6.986912 6.609104 5.580789 11.050944 36 H 6.048109 4.897396 4.045267 2.565998 9.703486 37 H 10.040382 8.016915 8.055385 3.346184 7.734631 38 H 11.857686 9.960255 9.809197 4.102894 5.626936 39 H 13.960912 12.182278 11.890215 5.843238 3.488147 40 H 12.523119 11.279109 10.552416 4.848434 3.489156 41 H 10.101783 8.806665 8.111377 2.457098 5.644321 42 H 3.934301 3.309055 2.068597 4.953965 12.122426 43 H 4.151282 2.778002 2.083208 5.076885 12.376303 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612100 1.516208 0.000000 15 C 4.722387 4.145102 2.695379 1.567215 0.000000 16 C 5.119111 5.058564 3.898470 2.589745 1.478808 17 C 5.840231 5.742635 4.984929 3.820047 2.449963 18 C 6.404626 5.876233 5.301487 4.368022 2.816775 19 C 5.879494 4.964889 4.502339 3.883115 2.436573 20 C 4.945177 3.923192 3.175611 2.672040 1.469111 21 C 5.501303 4.801017 2.594304 1.467668 1.580073 22 C 6.623489 6.177553 3.870907 2.617309 2.687446 23 C 8.502751 8.397955 6.064491 4.789600 4.902265 24 C 8.809126 8.383296 6.024071 4.833443 4.741535 25 C 10.211660 9.655738 7.300484 6.185180 5.973818 26 C 11.292597 10.882784 8.498290 7.339369 7.182926 27 C 12.585344 12.073097 9.696019 8.585196 8.356594 28 C 12.903629 12.176257 9.858051 8.844191 8.509097 29 C 11.978362 11.100994 8.853997 7.920746 7.523696 30 C 10.614374 9.797954 7.527546 6.552800 6.198343 31 C 14.300184 13.511612 11.214417 10.236631 9.864617 32 H 1.080583 3.137030 4.464561 4.892511 5.502614 33 H 3.150809 1.079886 2.880078 4.054573 4.431685 34 H 5.195890 5.483400 4.174778 2.766821 2.218763 35 H 7.461597 6.923782 6.344807 5.376468 3.812835 36 H 5.974545 4.904122 2.751061 2.175347 2.208846 37 H 9.267813 9.315382 7.002116 5.728811 5.881809 38 H 11.217757 11.003852 8.617488 7.404309 7.351729 39 H 13.433024 13.014279 10.620008 9.482269 9.289076 40 H 12.408876 11.374627 9.222714 8.393187 7.925149 41 H 9.943201 8.982204 6.796761 5.918965 5.502767 42 H 4.148554 2.668222 1.085169 2.174632 2.906554 43 H 3.892874 3.180834 1.092735 2.117184 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411947 1.446512 0.000000 19 C 2.771158 2.377411 1.348570 0.000000 20 C 2.436976 2.724303 2.345949 1.333049 0.000000 21 C 2.639134 3.742176 4.081581 3.659906 2.647775 22 C 3.118968 4.178466 4.709156 4.631647 3.880469 23 C 4.785136 5.668901 6.416720 6.694775 6.158037 24 C 4.863323 5.629858 6.078396 6.235093 5.775631 25 C 6.109162 6.702012 6.964784 7.140316 6.829952 26 C 7.157686 7.722940 8.095701 8.395575 8.120345 27 C 8.362813 8.826835 9.066988 9.361585 9.176824 28 C 8.660540 9.039449 9.057602 9.245002 9.132641 29 C 7.824205 8.191495 8.068169 8.127126 8.013011 30 C 6.522444 6.990675 6.963895 6.999247 6.783750 31 C 10.020198 10.327484 10.262295 10.451583 10.408375 32 H 5.667112 6.319741 7.009576 6.635753 5.801739 33 H 5.513848 6.104650 5.988987 4.901077 3.914436 34 H 1.081342 2.107931 3.395056 3.852321 3.427163 35 H 3.307281 2.182487 1.088617 2.160072 3.324149 36 H 3.478054 4.396284 4.401362 3.723681 2.718982 37 H 5.620593 6.454105 7.289138 7.668451 7.171267 38 H 7.193141 7.819254 8.373645 8.754086 8.428536 39 H 9.210358 9.666778 9.977677 10.339360 10.163849 40 H 8.327938 8.617013 8.316966 8.281177 8.233495 41 H 5.995911 6.453301 6.283544 6.169684 5.937972 42 H 4.304064 5.235827 5.257139 4.249772 2.949834 43 H 4.681010 5.871120 6.284429 5.534262 4.205248 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890045 2.424739 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864173 3.588304 2.539098 1.474585 0.000000 26 C 6.102786 4.727249 3.023826 2.507611 1.399414 27 C 7.283069 5.975545 4.406200 3.776879 2.419857 28 C 7.447181 6.306976 5.211566 4.269196 2.794733 29 C 6.478224 5.512496 4.953643 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484393 1.398605 31 C 8.822804 7.722940 6.621677 5.702905 4.228453 32 H 6.332614 7.343033 9.050654 9.479270 10.912340 33 H 5.011428 6.459038 8.787390 8.609852 9.786640 34 H 2.953467 3.075179 4.323899 4.700241 6.035558 35 H 4.926037 5.369087 6.841652 6.420011 7.126921 36 H 1.084759 2.125342 4.475128 3.907337 4.938961 37 H 4.931742 3.482998 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724303 2.737106 2.160512 39 H 8.228564 6.869616 5.064587 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673717 2.143445 42 H 2.760065 4.148674 6.475678 6.206993 7.351035 43 H 3.057451 4.072791 6.035224 6.085976 7.359049 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783267 2.406185 1.384284 0.000000 31 C 3.716964 2.452499 1.433721 2.452619 3.717733 32 H 11.926715 13.248395 13.644702 12.777362 11.402825 33 H 11.074533 12.194884 12.175699 11.024128 9.776404 34 H 6.941761 8.218875 8.687054 7.990344 6.669842 35 H 8.193519 9.051932 8.975105 8.017542 7.039254 36 H 6.269784 7.328701 7.303779 6.204583 4.915536 37 H 2.911848 4.247452 5.289308 5.314831 4.315987 38 H 1.083666 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155153 3.402777 3.866983 40 H 3.867245 3.402903 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390424 2.143845 1.082521 42 H 8.631309 9.739458 9.746838 8.640121 7.374314 43 H 8.484758 9.690243 9.914066 8.977463 7.663992 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462524 4.166214 0.000000 34 H 10.077521 5.610824 6.084731 0.000000 35 H 10.094179 8.033211 6.981936 4.187721 0.000000 36 H 8.617828 6.902240 4.883706 3.962512 5.180006 37 H 6.628635 9.736495 9.759996 5.033674 7.658884 38 H 4.579181 11.773212 11.295946 6.817584 8.522531 39 H 2.673493 14.053225 13.177083 8.986816 9.937777 40 H 2.673744 13.256429 11.197339 8.613246 8.210701 41 H 4.593721 10.783835 8.886288 6.289856 6.408597 42 H 11.049273 5.198522 2.576441 4.789097 6.246654 43 H 11.269288 4.796675 3.546151 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633202 2.243271 0.000000 39 H 8.332294 4.693940 2.450941 0.000000 40 H 6.513232 6.336643 4.950816 4.297747 0.000000 41 H 4.096836 4.789743 4.289799 4.949459 2.475537 42 H 2.495793 7.477382 8.881650 10.716332 8.886664 43 H 3.193493 6.906273 8.548553 10.574682 9.391756 41 42 43 41 H 0.000000 42 H 6.535958 0.000000 43 H 7.007997 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200908 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3191798879 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000090 -0.000069 0.000046 Rot= 1.000000 0.000001 -0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3045 3002. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2391 1997. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001178 -0.000000082 -0.000000523 2 9 0.000000530 0.000001803 -0.000000455 3 9 0.000001365 -0.000000078 0.000000675 4 8 -0.000000386 -0.000000136 -0.000000531 5 1 -0.000000462 -0.000000037 -0.000000014 6 7 0.000000959 -0.000000010 0.000000043 7 7 0.000000144 -0.000000033 0.000000017 8 7 0.000000402 -0.000000307 0.000000330 9 7 -0.000000293 -0.000000299 0.000000037 10 7 -0.000000379 -0.000000981 -0.000001042 11 6 0.000000158 -0.000000297 0.000000502 12 6 0.000000899 -0.000000769 0.000000922 13 6 -0.000000008 -0.000000687 0.000000326 14 6 -0.000000135 -0.000000008 0.000000151 15 6 0.000000632 0.000000167 -0.000000294 16 6 0.000000215 0.000001125 -0.000000143 17 6 0.000000880 0.000001424 -0.000000183 18 6 0.000001375 0.000001002 0.000000162 19 6 0.000001587 0.000001160 0.000000253 20 6 0.000000984 0.000000173 0.000000523 21 6 0.000000278 -0.000000466 0.000000611 22 6 -0.000000292 -0.000000118 -0.000000103 23 6 -0.000000953 0.000000284 -0.000000760 24 6 -0.000000793 0.000000028 -0.000000210 25 6 -0.000000666 -0.000000029 -0.000000216 26 6 -0.000001038 0.000000015 -0.000000812 27 6 -0.000001157 0.000000131 -0.000000229 28 6 -0.000000783 -0.000000603 -0.000000115 29 6 -0.000000239 -0.000000306 0.000000272 30 6 -0.000000297 -0.000000893 -0.000000133 31 6 -0.000000835 0.000000137 0.000000875 32 1 0.000000180 0.000000305 -0.000000115 33 1 0.000001197 -0.000000668 0.000000868 34 1 -0.000000108 0.000000893 -0.000000486 35 1 0.000001605 0.000001638 0.000000128 36 1 0.000000343 -0.000000435 0.000000379 37 1 -0.000001597 0.000000137 -0.000000804 38 1 -0.000001551 0.000000005 -0.000000729 39 1 -0.000001487 -0.000000060 -0.000000643 40 1 0.000000143 -0.000000666 0.000000324 41 1 0.000000152 -0.000000425 0.000000167 42 1 0.000000600 -0.000000861 0.000000650 43 1 0.000000008 -0.000001170 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 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 0.000001095 RMS 0.000000111 Search for a local minimum. Step number 157 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 1.96D-11 DEPred=-1.78D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 2.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-7.57244530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31405 0.68595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 -0.00000 0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 -0.00000 2.79454 R24 2.77622 0.00000 -0.00000 0.00000 -0.00000 2.77622 R25 2.98590 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 -0.00000 0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 0.00000 2.54843 R30 2.05719 -0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 0.00000 -0.00000 1.97106 A22 2.00552 0.00000 -0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94634 -0.00000 0.00000 -0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10300 -0.00000 -0.00000 0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 0.00000 -0.00000 2.10770 A35 2.07248 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03337 0.00000 0.00000 -0.00000 0.00000 2.03338 A38 2.06208 0.00000 -0.00000 0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 0.00000 -0.00000 2.11432 A43 2.10717 0.00000 0.00000 -0.00000 0.00000 2.10718 A44 2.18920 -0.00000 0.00000 -0.00000 0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93020 -0.00000 -0.00000 0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 -0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12027 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10876 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09393 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13975 0.00000 -0.00001 -0.00000 -0.00001 3.13974 D5 -0.81311 0.00000 0.00001 0.00000 0.00001 -0.81310 D6 1.73457 -0.00000 0.00000 0.00000 0.00001 1.73458 D7 2.95563 0.00000 0.00001 0.00000 0.00001 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 -0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87136 -0.00000 -0.00001 0.00000 -0.00001 -0.87137 D21 -3.02772 -0.00000 -0.00001 0.00000 -0.00001 -3.02772 D22 1.18530 0.00000 -0.00001 0.00000 -0.00001 1.18529 D23 2.25165 -0.00000 -0.00001 0.00000 -0.00001 2.25165 D24 0.09530 0.00000 -0.00001 0.00000 -0.00001 0.09529 D25 -1.97487 0.00000 -0.00001 0.00000 -0.00001 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 -0.00000 0.00000 -0.00000 0.00156 D29 -3.14052 -0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 -0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 -0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85794 0.00000 0.00000 -0.00000 0.00000 2.85795 D38 1.54945 0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 -0.00001 0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 0.00000 -0.00000 0.00000 2.67303 D45 -2.36107 0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 0.00000 0.21177 D47 -2.85491 -0.00000 -0.00000 -0.00000 -0.00001 -2.85492 D48 0.30109 -0.00000 -0.00000 -0.00000 -0.00001 0.30108 D49 -0.25974 0.00000 0.00000 -0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00001 -0.80855 D53 0.03502 0.00000 -0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 -0.00001 0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 -0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31373 -0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84762 -0.00000 -0.00000 0.00000 -0.00000 -2.84762 D68 0.47167 0.00000 -0.00000 0.00000 -0.00000 0.47167 D69 0.48558 0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 -0.00000 0.00000 -0.00000 -2.47831 D71 -0.25823 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76419 0.00000 0.00001 -0.00000 0.00000 2.76420 D74 -0.24085 0.00000 0.00000 -0.00000 0.00000 -0.24084 D75 -0.09334 0.00000 0.00000 0.00001 0.00001 -0.09333 D76 3.02132 0.00000 -0.00000 0.00001 0.00001 3.02134 D77 1.24513 0.00000 -0.00000 0.00001 0.00001 1.24514 D78 -1.92339 0.00000 -0.00000 0.00001 0.00001 -1.92338 D79 -2.68966 0.00000 -0.00000 0.00001 0.00001 -2.68966 D80 0.42500 -0.00000 -0.00000 0.00001 0.00001 0.42501 D81 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 -0.00000 0.00001 0.00000 0.00001 3.14029 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13937 0.00000 0.00008 -0.00000 0.00008 -3.13929 D86 0.00222 0.00000 0.00008 -0.00000 0.00008 0.00230 D87 0.00168 0.00000 0.00008 -0.00000 0.00008 0.00176 D88 -3.13992 0.00000 0.00008 -0.00000 0.00008 -3.13984 D89 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00001 -0.00000 0.00001 0.00052 D91 0.00021 -0.00000 0.00000 -0.00000 0.00000 0.00021 D92 -3.14108 0.00000 0.00001 -0.00000 0.00001 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00001 0.00000 -0.00001 3.14099 D100 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000290 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.376165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728848 5.277928 7.316786 2 9 0 -1.125665 7.880330 3.771378 3 9 0 3.832373 9.717970 3.954479 4 8 0 3.138741 5.678176 4.877466 5 1 0 3.377159 5.429821 3.958304 6 7 0 5.322736 7.403087 0.970479 7 7 0 4.498318 5.999971 2.520852 8 7 0 4.998405 7.112423 3.111061 9 7 0 2.015989 7.547903 8.471431 10 7 0 -0.444566 9.372467 15.439496 11 6 0 4.713134 6.224589 1.238922 12 6 0 5.480127 7.934848 2.169658 13 6 0 4.933348 7.261389 4.555586 14 6 0 3.529277 6.988481 5.058572 15 6 0 2.380151 8.045002 4.919172 16 6 0 1.043549 7.521101 4.564359 17 6 0 0.089438 8.349175 4.105273 18 6 0 0.282149 9.779908 4.196190 19 6 0 1.557733 10.217357 4.183377 20 6 0 2.589048 9.396522 4.382477 21 6 0 3.037547 7.616459 6.290600 22 6 0 2.288294 6.928974 7.362205 23 6 0 1.086620 5.483346 8.893706 24 6 0 1.331608 6.744127 9.356561 25 6 0 0.942202 7.293464 10.668428 26 6 0 0.248458 6.521594 11.607201 27 6 0 -0.110349 7.050897 12.833840 28 6 0 0.222762 8.373318 13.143676 29 6 0 0.915602 9.154608 12.215027 30 6 0 1.269293 8.614597 10.990473 31 6 0 -0.146566 8.926235 14.413886 32 1 0 4.420053 5.514102 0.479335 33 1 0 5.925482 8.891627 2.398541 34 1 0 0.837034 6.467199 4.690625 35 1 0 -0.579582 10.399887 4.437301 36 1 0 3.644156 8.421693 6.691006 37 1 0 0.575987 4.668837 9.384840 38 1 0 -0.017347 5.494955 11.384279 39 1 0 -0.647568 6.444882 13.553973 40 1 0 1.173602 10.179482 12.455460 41 1 0 1.805886 9.213408 10.265665 42 1 0 5.276788 8.258758 4.810329 43 1 0 5.594745 6.525096 5.018723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243155 0.000000 3 F 5.953478 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129851 4.312245 0.981520 0.000000 6 N 7.596575 7.046608 4.060064 4.796843 4.075064 7 N 5.585006 6.060425 4.040085 2.739640 1.910061 8 N 5.634137 6.207249 2.976552 2.938639 2.485439 9 N 2.562897 5.663126 5.330225 4.203931 5.167918 10 N 9.352401 11.782842 12.260392 11.749228 12.726658 11 C 6.836853 6.576199 4.511508 4.002035 3.132335 12 C 6.901032 6.797424 3.013337 4.231653 3.727854 13 C 4.671955 6.140823 2.758308 2.414702 2.476512 14 C 3.356645 4.911288 2.959899 1.379209 1.913936 15 C 3.718797 3.692600 2.416279 2.485773 2.959132 16 C 3.616258 2.337382 3.602184 2.807889 3.191629 17 C 4.736459 1.344537 3.988220 4.126593 4.399243 18 C 5.665587 2.402249 3.558983 5.044647 5.344056 19 C 5.851965 3.582187 2.340037 4.856492 5.126546 20 C 5.129613 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241229 2.400861 3.215016 22 C 1.743846 5.045220 4.666399 2.908898 3.875517 23 C 1.715031 6.072724 7.061669 4.514348 5.441289 24 C 2.543270 6.206724 6.654327 4.946137 5.920546 25 C 3.989323 7.224250 7.701197 6.400717 7.377530 26 C 4.705945 8.070595 9.034679 7.372545 8.335848 27 C 6.079799 9.156803 10.074790 8.703151 9.672938 28 C 6.767746 9.481628 9.963871 9.170439 10.148175 29 C 6.299427 8.779850 8.778473 8.418297 9.386521 30 C 4.984027 7.641355 7.569149 7.034647 8.002330 31 C 8.197326 10.738507 11.218646 10.596530 11.574142 32 H 7.351809 6.869612 5.485845 4.583910 3.632899 33 H 7.406733 7.254383 2.735852 4.923136 4.572845 34 H 3.017685 2.587305 4.481237 2.440353 2.839839 35 H 6.313062 2.662673 4.490376 6.026129 6.370777 36 H 3.734068 5.618585 3.033865 3.327350 4.060819 37 H 2.444776 6.687322 8.098557 5.282319 6.154101 38 H 4.431794 8.054480 9.373161 7.234161 8.165294 39 H 6.775813 9.898902 11.087528 9.497671 10.454934 40 H 7.123166 9.272864 8.919010 9.030477 9.980812 41 H 4.918316 7.248921 6.647730 6.580811 7.521120 42 H 5.268354 6.497233 2.224435 3.351889 3.512467 43 H 4.667085 6.968246 3.799081 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630795 6.149635 0.000000 10 N 15.700086 14.237177 13.664701 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201550 14.603334 13 C 3.608974 2.433222 1.453643 4.891515 12.322261 14 C 4.483402 2.890711 2.442641 3.774997 11.368308 15 C 4.966189 3.797462 3.315753 3.605311 10.973533 16 C 5.589396 4.292457 4.233200 4.026359 11.131516 17 C 6.173283 5.240932 5.159066 4.839108 11.392844 18 C 6.439100 5.905147 5.525944 5.125010 11.274132 19 C 5.693688 5.403459 4.756964 5.071823 11.463999 20 C 4.805057 4.318278 3.555083 4.523862 11.465647 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247058 7.169026 2.303136 7.766413 24 C 9.310731 7.570253 7.251711 1.377638 6.860399 25 C 10.641960 8.983433 8.579007 2.458567 5.385952 26 C 11.818003 10.044657 9.751691 3.743064 4.826412 27 C 13.053037 11.344689 10.983423 4.878416 3.505829 28 C 13.233964 11.694338 11.182575 5.072164 2.591219 29 C 12.203709 10.805767 10.184400 4.219818 3.506383 30 C 10.876508 9.433840 8.845786 2.835659 4.827576 31 C 14.593096 13.098940 12.550478 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197466 33 H 2.149049 3.226985 2.129020 7.346409 14.521544 34 H 5.902279 4.281497 4.497593 4.105161 11.208091 35 H 7.472417 6.986924 6.609105 5.580771 11.050888 36 H 6.048108 4.897399 4.045267 2.565999 9.703489 37 H 10.040380 8.016915 8.055383 3.346183 7.734631 38 H 11.857685 9.960251 9.809185 4.102894 5.626935 39 H 13.960910 12.182276 11.890208 5.843237 3.488146 40 H 12.523117 11.279117 10.552429 4.848434 3.489157 41 H 10.101781 8.806674 8.111392 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953967 12.122435 43 H 4.151282 2.777998 2.083207 5.076891 12.376321 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722388 4.145095 2.695377 1.567214 0.000000 16 C 5.119114 5.058558 3.898470 2.589745 1.478807 17 C 5.840240 5.742630 4.984929 3.820047 2.449963 18 C 6.404636 5.876228 5.301486 4.368021 2.816774 19 C 5.879504 4.964885 4.502340 3.883117 2.436574 20 C 4.945184 3.923188 3.175611 2.672040 1.469111 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397951 6.064490 4.789599 4.902267 24 C 8.809126 8.383293 6.024072 4.833443 4.741534 25 C 10.211660 9.655736 7.300487 6.185180 5.973814 26 C 11.292597 10.882779 8.498280 7.339367 7.182940 27 C 12.585344 12.073093 9.696013 8.585195 8.356603 28 C 12.903629 12.176256 9.858057 8.844192 8.509089 29 C 11.978361 11.100997 8.854016 7.920748 7.523672 30 C 10.614373 9.797956 7.527565 6.552803 6.198317 31 C 14.300184 13.511612 11.214425 10.236632 9.864608 32 H 1.080583 3.137030 4.464561 4.892513 5.502617 33 H 3.150809 1.079886 2.880078 4.054568 4.431673 34 H 5.195890 5.483392 4.174777 2.766820 2.218763 35 H 7.461608 6.923777 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267812 9.315379 7.002115 5.728811 5.881811 38 H 11.217758 11.003843 8.617466 7.404306 7.351759 39 H 13.433024 13.014272 10.619994 9.482267 9.289094 40 H 12.408875 11.374632 9.222741 8.393190 7.925112 41 H 9.943200 8.982210 6.796794 5.918970 5.502722 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659906 2.647775 22 C 3.118966 4.178462 4.709150 4.631645 3.880467 23 C 4.785138 5.668900 6.416717 6.694774 6.158037 24 C 4.863319 5.629848 6.078384 6.235086 5.775627 25 C 6.109153 6.701995 6.964764 7.140302 6.829944 26 C 7.157710 7.722970 8.095729 8.395596 8.120358 27 C 8.362828 8.826852 9.067003 9.361596 9.176831 28 C 8.660523 9.039419 9.057567 9.244977 9.132626 29 C 7.824157 8.191421 8.068085 8.127064 8.012975 30 C 6.522395 6.990599 6.963812 6.999185 6.783713 31 C 10.020178 10.327449 10.262254 10.451553 10.408358 32 H 5.667119 6.319754 7.009590 6.635767 5.801748 33 H 5.513835 6.104637 5.988973 4.901064 3.914424 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396281 4.401357 3.723677 2.718979 37 H 5.620593 6.454103 7.289134 7.668450 7.171266 38 H 7.193197 7.819329 8.373717 8.754139 8.428568 39 H 9.210390 9.666822 9.977718 10.339390 10.163867 40 H 8.327867 8.616905 8.316843 8.281084 8.233441 41 H 5.995828 6.453179 6.283409 6.169581 5.937910 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343034 9.050655 9.479271 10.912341 33 H 5.011422 6.459033 8.787385 8.609848 9.786635 34 H 2.953468 3.075180 4.323904 4.700239 6.035553 35 H 4.926034 5.369079 6.841648 6.419996 7.126895 36 H 1.084759 2.125342 4.475127 3.907338 4.938962 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475676 6.206994 7.351037 43 H 3.057451 4.072793 6.035224 6.085980 7.359056 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248398 13.644702 12.777359 11.402822 33 H 11.074524 12.194876 12.175697 11.024130 9.776407 34 H 6.941787 8.218892 8.687042 7.990304 6.669801 35 H 8.193551 9.051949 8.975060 8.017438 7.039152 36 H 6.269778 7.328697 7.303782 6.204593 4.915547 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631298 9.739450 9.746844 8.640141 7.374334 43 H 8.484741 9.690233 9.914080 8.977500 7.664029 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462522 4.166214 0.000000 34 H 10.077506 5.610827 6.084719 0.000000 35 H 10.094127 8.033227 6.981923 4.187721 0.000000 36 H 8.617832 6.902242 4.883702 3.962512 5.179999 37 H 6.628637 9.736495 9.759991 5.033677 7.658878 38 H 4.579181 11.773219 11.295933 6.817641 8.522615 39 H 2.673493 14.053230 13.177071 8.986850 9.937827 40 H 2.673744 13.256423 11.197346 8.613186 8.210548 41 H 4.593721 10.783830 8.886296 6.289786 6.408433 42 H 11.049281 5.198523 2.576441 4.789095 6.246651 43 H 11.269304 4.796671 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633191 2.243273 0.000000 39 H 8.332286 4.693942 2.450941 0.000000 40 H 6.513247 6.336644 4.950816 4.297747 0.000000 41 H 4.096857 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477380 8.881627 10.716317 8.886694 43 H 3.193495 6.906273 8.548513 10.574658 9.391810 41 42 43 41 H 0.000000 42 H 6.535993 0.000000 43 H 7.008058 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200912 0.0637571 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3195622505 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000054 0.000044 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1162 218. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001022 0.000000096 -0.000000502 2 9 0.000000583 0.000001934 -0.000000474 3 9 0.000001396 -0.000000133 0.000000635 4 8 -0.000000483 -0.000000043 -0.000000197 5 1 -0.000000423 0.000000049 -0.000000217 6 7 0.000000864 -0.000000208 0.000000468 7 7 0.000000030 -0.000000153 0.000000080 8 7 0.000000414 -0.000000464 0.000000366 9 7 -0.000000273 -0.000000227 0.000000010 10 7 -0.000000637 -0.000000462 0.000000012 11 6 0.000000335 0.000000004 0.000000142 12 6 0.000000887 -0.000000486 0.000000587 13 6 0.000000249 -0.000000703 0.000000366 14 6 0.000000081 -0.000000170 0.000000124 15 6 0.000000445 0.000000205 0.000000136 16 6 0.000000388 0.000000875 -0.000000173 17 6 0.000000788 0.000001380 -0.000000181 18 6 0.000001320 0.000001315 0.000000111 19 6 0.000001457 0.000000781 0.000000369 20 6 0.000001156 0.000000253 0.000000446 21 6 0.000000091 -0.000000232 0.000000129 22 6 -0.000000328 -0.000000135 -0.000000129 23 6 -0.000001185 0.000000089 -0.000000545 24 6 -0.000000728 -0.000000108 -0.000000309 25 6 -0.000000724 -0.000000204 -0.000000250 26 6 -0.000001179 -0.000000085 -0.000000492 27 6 -0.000001169 -0.000000206 -0.000000482 28 6 -0.000000654 -0.000000347 -0.000000176 29 6 -0.000000173 -0.000000449 0.000000065 30 6 -0.000000224 -0.000000371 0.000000052 31 6 -0.000000625 -0.000000464 -0.000000180 32 1 0.000000163 0.000000256 -0.000000025 33 1 0.000001255 -0.000000718 0.000000836 34 1 -0.000000109 0.000000988 -0.000000422 35 1 0.000001562 0.000001576 0.000000081 36 1 0.000000368 -0.000000576 0.000000379 37 1 -0.000001590 0.000000199 -0.000000794 38 1 -0.000001584 0.000000089 -0.000000736 39 1 -0.000001542 -0.000000063 -0.000000658 40 1 0.000000207 -0.000000625 0.000000334 41 1 0.000000151 -0.000000484 0.000000257 42 1 0.000000606 -0.000000907 0.000000616 43 1 -0.000000143 -0.000001066 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 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 0.000000105 RMS 0.000000017 Search for a local minimum. Step number 158 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -1.86D-11 DEPred=-4.38D-11 R= 4.26D-01 Trust test= 4.26D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-6.31034511D-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: 0.68903 0.31097 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 -0.00000 0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 0.00000 -0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 0.00000 -0.00000 2.55814 R8 2.49671 0.00000 -0.00000 0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 -0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 -0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 -0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 -0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 0.00000 -0.00000 2.15126 A28 1.94635 0.00000 -0.00000 0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 -0.00000 0.00000 2.08083 A30 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 0.00000 0.00000 -0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 0.00000 -0.00000 2.10718 A44 2.18920 0.00000 -0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 -0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 0.00000 1.93019 A48 1.94048 0.00000 -0.00000 0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 -0.00000 1.98895 A50 2.19497 0.00000 -0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 -0.00000 0.00000 -0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 0.00000 2.07429 A61 2.10877 0.00000 -0.00000 0.00000 -0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 -0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 -0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 0.00000 -0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 -0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 -0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 0.00000 -3.12968 D19 0.00973 0.00000 0.00000 -0.00000 0.00000 0.00973 D20 -0.87137 0.00000 0.00000 -0.00000 0.00000 -0.87137 D21 -3.02772 0.00000 0.00000 -0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 -0.00000 0.00000 1.18529 D23 2.25165 -0.00000 0.00000 -0.00000 0.00000 2.25165 D24 0.09529 -0.00000 0.00000 -0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 0.00000 -0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 0.00000 -0.00000 0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 -0.00000 0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 -0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 -0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 -0.00000 0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 -0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 -0.00000 0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 0.00000 -0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 -0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 0.00000 -0.00000 0.00000 -0.03863 D63 3.13343 0.00000 -0.00000 0.00000 -0.00000 3.13343 D64 -0.20372 0.00000 -0.00000 0.00000 -0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 0.00000 -0.25824 D72 2.69313 -0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 0.00000 -0.00000 -0.24084 D75 -0.09333 -0.00000 -0.00000 -0.00000 -0.00000 -0.09333 D76 3.02134 -0.00000 -0.00000 -0.00000 -0.00000 3.02133 D77 1.24514 -0.00000 -0.00000 -0.00000 -0.00000 1.24514 D78 -1.92338 -0.00000 -0.00000 -0.00000 -0.00000 -1.92338 D79 -2.68966 -0.00000 -0.00000 -0.00000 -0.00000 -2.68966 D80 0.42501 -0.00000 -0.00000 -0.00000 -0.00000 0.42501 D81 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00550 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13929 -0.00000 -0.00002 -0.00000 -0.00002 -3.13931 D86 0.00230 -0.00000 -0.00002 -0.00000 -0.00002 0.00227 D87 0.00176 -0.00000 -0.00003 -0.00000 -0.00003 0.00173 D88 -3.13984 -0.00000 -0.00003 -0.00000 -0.00003 -3.13987 D89 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000016 0.000004 NO Predicted change in Energy=-6.207643D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728849 5.277930 7.316787 2 9 0 -1.125667 7.880312 3.771371 3 9 0 3.832364 9.717972 3.954475 4 8 0 3.138747 5.678177 4.877469 5 1 0 3.377165 5.429822 3.958307 6 7 0 5.322739 7.403091 0.970481 7 7 0 4.498322 5.999974 2.520855 8 7 0 4.998406 7.112428 3.111062 9 7 0 2.015988 7.547905 8.471431 10 7 0 -0.444556 9.372465 15.439502 11 6 0 4.713139 6.224591 1.238925 12 6 0 5.480127 7.934854 2.169659 13 6 0 4.933348 7.261396 4.555588 14 6 0 3.529278 6.988484 5.058573 15 6 0 2.380147 8.045000 4.919170 16 6 0 1.043547 7.521093 4.564356 17 6 0 0.089434 8.349163 4.105267 18 6 0 0.282139 9.779896 4.196182 19 6 0 1.557721 10.217350 4.183369 20 6 0 2.589039 9.396520 4.382473 21 6 0 3.037544 7.616462 6.290600 22 6 0 2.288293 6.928977 7.362205 23 6 0 1.086620 5.483348 8.893707 24 6 0 1.331608 6.744129 9.356562 25 6 0 0.942203 7.293465 10.668429 26 6 0 0.248434 6.521604 11.607191 27 6 0 -0.110370 7.050906 12.833831 28 6 0 0.222768 8.373317 13.143679 29 6 0 0.915631 9.154599 12.215041 30 6 0 1.269320 8.614589 10.990485 31 6 0 -0.146559 8.926234 14.413891 32 1 0 4.420060 5.514103 0.479339 33 1 0 5.925480 8.891634 2.398541 34 1 0 0.837037 6.467191 4.690625 35 1 0 -0.579594 10.399873 4.437289 36 1 0 3.644149 8.421700 6.691004 37 1 0 0.575991 4.668838 9.384843 38 1 0 -0.017394 5.494973 11.384259 39 1 0 -0.647609 6.444898 13.553955 40 1 0 1.173651 10.179466 12.455483 41 1 0 1.805931 9.213394 10.265686 42 1 0 5.276784 8.258767 4.810329 43 1 0 5.594747 6.525107 5.018727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243151 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744249 5.129849 4.312245 0.981520 0.000000 6 N 7.596575 7.046607 4.060063 4.796844 4.075065 7 N 5.585006 6.060422 4.040083 2.739640 1.910062 8 N 5.634138 6.207248 2.976551 2.938640 2.485440 9 N 2.562897 5.663131 5.330226 4.203931 5.167917 10 N 9.352401 11.782856 12.260394 11.749228 12.726658 11 C 6.836853 6.576196 4.511506 4.002035 3.132336 12 C 6.901033 6.797424 3.013337 4.231653 3.727854 13 C 4.671956 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718795 3.692600 2.416279 2.485773 2.959132 16 C 3.616254 2.337382 3.602184 2.807889 3.191627 17 C 4.736456 1.344537 3.988220 4.126593 4.399241 18 C 5.665584 2.402249 3.558983 5.044647 5.344055 19 C 5.851963 3.582187 2.340037 4.856492 5.126545 20 C 5.129612 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743845 5.045221 4.666399 2.908898 3.875517 23 C 1.715031 6.072724 7.061668 4.514349 5.441289 24 C 2.543270 6.206727 6.654327 4.946137 5.920546 25 C 3.989323 7.224256 7.701197 6.400717 7.377530 26 C 4.705945 8.070583 9.034677 7.372546 8.335848 27 C 6.079798 9.156796 10.074788 8.703151 9.672939 28 C 6.767746 9.481640 9.963873 9.170439 10.148175 29 C 6.299427 8.779878 8.778477 8.418296 9.386521 30 C 4.984027 7.641383 7.569154 7.034646 8.002330 31 C 8.197326 10.738521 11.218647 10.596530 11.574141 32 H 7.351809 6.869608 5.485843 4.583910 3.632899 33 H 7.406734 7.254385 2.735854 4.923136 4.572846 34 H 3.017681 2.587305 4.481237 2.440353 2.839837 35 H 6.313059 2.662673 4.490376 6.026129 6.370775 36 H 3.734069 5.618585 3.033865 3.327350 4.060818 37 H 2.444776 6.687321 8.098557 5.282320 6.154101 38 H 4.431794 8.054450 9.373155 7.234162 8.165295 39 H 6.775813 9.898884 11.087524 9.497672 10.454934 40 H 7.123166 9.272905 8.919017 9.030476 9.980811 41 H 4.918316 7.248966 6.647738 6.580809 7.521119 42 H 5.268355 6.497233 2.224435 3.351889 3.512467 43 H 4.667087 6.968245 3.799081 2.601765 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198770 6.630794 6.149635 0.000000 10 N 15.700086 14.237176 13.664700 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432671 12 C 1.321201 2.197963 1.339657 7.201550 14.603333 13 C 3.608974 2.433222 1.453643 4.891514 12.322258 14 C 4.483402 2.890711 2.442641 3.774997 11.368307 15 C 4.966189 3.797461 3.315753 3.605312 10.973536 16 C 5.589396 4.292455 4.233199 4.026362 11.131524 17 C 6.173282 5.240929 5.159066 4.839112 11.392856 18 C 6.439099 5.905144 5.525943 5.125014 11.274144 19 C 5.693686 5.403457 4.756963 5.071826 11.464008 20 C 4.805056 4.318276 3.555082 4.523864 11.465651 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247058 7.169027 2.303136 7.766413 24 C 9.310731 7.570253 7.251711 1.377638 6.860399 25 C 10.641960 8.983433 8.579006 2.458567 5.385952 26 C 11.818003 10.044657 9.751692 3.743064 4.826412 27 C 13.053037 11.344689 10.983424 4.878415 3.505829 28 C 13.233964 11.694337 11.182574 5.072164 2.591219 29 C 12.203709 10.805766 10.184397 4.219818 3.506383 30 C 10.876508 9.433838 8.845783 2.835659 4.827576 31 C 14.593096 13.098939 12.550477 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197467 33 H 2.149049 3.226985 2.129020 7.346409 14.521543 34 H 5.902280 4.281495 4.497593 4.105164 11.208098 35 H 7.472416 6.986921 6.609104 5.580776 11.050904 36 H 6.048108 4.897398 4.045267 2.565998 9.703488 37 H 10.040381 8.016915 8.055384 3.346183 7.734631 38 H 11.857685 9.960253 9.809189 4.102894 5.626936 39 H 13.960910 12.182277 11.890210 5.843237 3.488146 40 H 12.523117 11.279114 10.552424 4.848434 3.489157 41 H 10.101781 8.806671 8.111387 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953966 12.122432 43 H 4.151282 2.777998 2.083207 5.076889 12.376316 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722387 4.145096 2.695377 1.567214 0.000000 16 C 5.119113 5.058558 3.898470 2.589745 1.478807 17 C 5.840237 5.742630 4.984929 3.820047 2.449963 18 C 6.404633 5.876228 5.301486 4.368021 2.816774 19 C 5.879502 4.964886 4.502340 3.883117 2.436574 20 C 4.945183 3.923188 3.175611 2.672040 1.469111 21 C 5.501304 4.801015 2.594304 1.467668 1.580074 22 C 6.623489 6.177551 3.870907 2.617309 2.687447 23 C 8.502750 8.397952 6.064490 4.789599 4.902267 24 C 8.809126 8.383293 6.024072 4.833443 4.741534 25 C 10.211660 9.655736 7.300486 6.185180 5.973815 26 C 11.292597 10.882780 8.498283 7.339367 7.182936 27 C 12.585344 12.073094 9.696015 8.585195 8.356600 28 C 12.903629 12.176256 9.858055 8.844191 8.509092 29 C 11.978361 11.100995 8.854010 7.920747 7.523679 30 C 10.614373 9.797955 7.527559 6.552802 6.198326 31 C 14.300184 13.511611 11.214422 10.236631 9.864611 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054569 4.431674 34 H 5.195889 5.483393 4.174777 2.766820 2.218763 35 H 7.461604 6.923777 6.344806 5.376467 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002116 5.728811 5.881810 38 H 11.217758 11.003845 8.617473 7.404307 7.351749 39 H 13.433024 13.014274 10.619999 9.482267 9.289088 40 H 12.408875 11.374629 9.222732 8.393189 7.925124 41 H 9.943200 8.982207 6.796783 5.918968 5.502737 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659906 2.647775 22 C 3.118967 4.178463 4.709151 4.631645 3.880467 23 C 4.785137 5.668900 6.416717 6.694774 6.158036 24 C 4.863320 5.629851 6.078387 6.235087 5.775627 25 C 6.109156 6.702000 6.964769 7.140306 6.829945 26 C 7.157702 7.722960 8.095719 8.395589 8.120353 27 C 8.362823 8.826846 9.066997 9.361591 9.176828 28 C 8.660528 9.039428 9.057577 9.244984 9.132630 29 C 7.824173 8.191444 8.068110 8.127082 8.012986 30 C 6.522411 6.990623 6.963837 6.999204 6.783723 31 C 10.020185 10.327459 10.262266 10.451561 10.408362 32 H 5.667117 6.319750 7.009587 6.635764 5.801746 33 H 5.513837 6.104639 5.988975 4.901066 3.914426 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396282 4.401358 3.723678 2.718979 37 H 5.620593 6.454103 7.289133 7.668449 7.171266 38 H 7.193179 7.819305 8.373693 8.754122 8.428557 39 H 9.210380 9.666807 9.977704 10.339379 10.163860 40 H 8.327890 8.616939 8.316881 8.281112 8.233457 41 H 5.995855 6.453218 6.283451 6.169613 5.937928 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332615 7.343034 9.050655 9.479271 10.912341 33 H 5.011423 6.459034 8.787386 8.609848 9.786636 34 H 2.953469 3.075181 4.323903 4.700241 6.035556 35 H 4.926035 5.369081 6.841647 6.419999 7.126902 36 H 1.084759 2.125342 4.475127 3.907337 4.938961 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475677 6.206994 7.351036 43 H 3.057451 4.072793 6.035225 6.085979 7.359054 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248398 13.644702 12.777360 11.402823 33 H 11.074526 12.194878 12.175696 11.024128 9.776405 34 H 6.941779 8.218887 8.687047 7.990318 6.669815 35 H 8.193539 9.051942 8.975073 8.017469 7.039183 36 H 6.269780 7.328698 7.303781 6.204590 4.915543 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631302 9.739453 9.746842 8.640134 7.374327 43 H 8.484747 9.690237 9.914076 8.977488 7.664017 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462521 4.166214 0.000000 34 H 10.077512 5.610826 6.084721 0.000000 35 H 10.094142 8.033223 6.981924 4.187721 0.000000 36 H 8.617830 6.902242 4.883702 3.962512 5.180000 37 H 6.628637 9.736495 9.759992 5.033677 7.658878 38 H 4.579181 11.773217 11.295936 6.817624 8.522587 39 H 2.673493 14.053229 13.177074 8.986840 9.937809 40 H 2.673744 13.256425 11.197342 8.613206 8.210595 41 H 4.593721 10.783832 8.886292 6.289809 6.408484 42 H 11.049278 5.198523 2.576441 4.789095 6.246652 43 H 11.269300 4.796672 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633194 2.243272 0.000000 39 H 8.332289 4.693942 2.450941 0.000000 40 H 6.513242 6.336644 4.950816 4.297747 0.000000 41 H 4.096850 4.789742 4.289799 4.949459 2.475536 42 H 2.495793 7.477381 8.881634 10.716322 8.886684 43 H 3.193495 6.906274 8.548527 10.574667 9.391793 41 42 43 41 H 0.000000 42 H 6.535981 0.000000 43 H 7.008039 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200911 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3194727358 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 118. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2256 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1162 218. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001028 0.000000118 -0.000000484 2 9 0.000000617 0.000001933 -0.000000459 3 9 0.000001228 -0.000000170 0.000000701 4 8 -0.000000453 -0.000000034 -0.000000241 5 1 -0.000000435 0.000000038 -0.000000173 6 7 0.000000877 -0.000000172 0.000000389 7 7 0.000000069 -0.000000097 0.000000074 8 7 0.000000407 -0.000000466 0.000000331 9 7 -0.000000246 -0.000000202 -0.000000064 10 7 -0.000000624 -0.000000512 -0.000000096 11 6 0.000000297 -0.000000067 0.000000208 12 6 0.000000885 -0.000000523 0.000000687 13 6 0.000000207 -0.000000697 0.000000359 14 6 0.000000022 -0.000000204 0.000000092 15 6 0.000000542 0.000000369 0.000000034 16 6 0.000000342 0.000000933 -0.000000183 17 6 0.000000725 0.000001321 -0.000000188 18 6 0.000001314 0.000001249 0.000000093 19 6 0.000001671 0.000000762 0.000000409 20 6 0.000001174 0.000000294 0.000000364 21 6 0.000000128 -0.000000270 0.000000213 22 6 -0.000000338 -0.000000166 -0.000000110 23 6 -0.000001170 0.000000070 -0.000000603 24 6 -0.000000747 -0.000000135 -0.000000261 25 6 -0.000000703 -0.000000165 -0.000000256 26 6 -0.000001168 -0.000000098 -0.000000467 27 6 -0.000001090 0.000000038 -0.000000358 28 6 -0.000000711 -0.000000339 -0.000000053 29 6 -0.000000328 -0.000000527 0.000000227 30 6 -0.000000253 -0.000000382 0.000000044 31 6 -0.000000550 -0.000000526 -0.000000356 32 1 0.000000159 0.000000265 -0.000000044 33 1 0.000001248 -0.000000711 0.000000835 34 1 -0.000000119 0.000000934 -0.000000426 35 1 0.000001527 0.000001614 0.000000107 36 1 0.000000376 -0.000000560 0.000000391 37 1 -0.000001599 0.000000191 -0.000000789 38 1 -0.000001525 0.000000030 -0.000000724 39 1 -0.000001464 -0.000000088 -0.000000667 40 1 0.000000147 -0.000000624 0.000000279 41 1 0.000000110 -0.000000450 0.000000202 42 1 0.000000606 -0.000000899 0.000000620 43 1 -0.000000127 -0.000001074 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 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 0.000000285 RMS 0.000000062 Search for a local minimum. Step number 159 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 1.09D-11 DEPred=-6.21D-12 R=-1.76D+00 Trust test=-1.76D+00 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.08306185D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19111 0.80889 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 3.29539 -0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 0.00000 -0.00000 2.18736 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 2.86522 -0.00000 -0.00000 0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 -0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 0.00000 2.04567 A1 1.55358 0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 0.00000 -0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 0.00000 2.15126 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 -0.00000 0.00000 -0.00000 2.08083 A30 2.10299 -0.00000 0.00000 -0.00000 0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 0.00000 2.09987 A34 2.10770 0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11432 A43 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 -0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00000 0.00000 1.73458 D7 2.95564 0.00000 0.00000 -0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 -0.00000 0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 -0.00000 0.00000 -0.00000 -0.87137 D21 -3.02772 0.00000 -0.00000 0.00000 -0.00000 -3.02772 D22 1.18529 0.00000 -0.00000 0.00000 -0.00000 1.18529 D23 2.25165 0.00000 -0.00000 0.00000 -0.00000 2.25165 D24 0.09529 0.00000 -0.00000 0.00000 -0.00000 0.09529 D25 -1.97488 0.00000 -0.00000 0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 -0.00000 -0.00000 0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 -0.00000 0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 -0.00000 0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 -0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 -0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 0.00000 0.00000 -0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 -0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31373 0.00000 -0.00000 0.00000 -0.00000 2.31373 D62 -0.03863 0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00000 0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09333 0.00000 0.00000 0.00000 0.00000 -0.09333 D76 3.02133 0.00000 0.00000 0.00000 0.00000 3.02133 D77 1.24514 0.00000 0.00000 0.00000 0.00000 1.24514 D78 -1.92338 0.00000 0.00000 0.00000 0.00000 -1.92338 D79 -2.68966 0.00000 0.00000 0.00000 0.00000 -2.68966 D80 0.42501 0.00000 0.00000 0.00000 0.00000 0.42501 D81 0.00550 -0.00000 0.00000 -0.00000 0.00000 0.00550 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 0.00000 0.00000 -0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13931 0.00000 0.00002 -0.00000 0.00002 -3.13929 D86 0.00227 0.00000 0.00002 -0.00000 0.00002 0.00229 D87 0.00173 0.00000 0.00002 0.00000 0.00002 0.00176 D88 -3.13987 0.00000 0.00002 0.00000 0.00002 -3.13984 D89 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 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 0.000013 0.000004 NO Predicted change in Energy=-2.412082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728849 5.277928 7.316787 2 9 0 -1.125666 7.880327 3.771377 3 9 0 3.832372 9.717970 3.954478 4 8 0 3.138742 5.678176 4.877467 5 1 0 3.377160 5.429821 3.958304 6 7 0 5.322737 7.403088 0.970479 7 7 0 4.498317 5.999972 2.520852 8 7 0 4.998405 7.112424 3.111061 9 7 0 2.015989 7.547903 8.471431 10 7 0 -0.444566 9.372467 15.439497 11 6 0 4.713134 6.224590 1.238922 12 6 0 5.480127 7.934849 2.169658 13 6 0 4.933348 7.261390 4.555586 14 6 0 3.529277 6.988482 5.058572 15 6 0 2.380151 8.045002 4.919171 16 6 0 1.043549 7.521100 4.564359 17 6 0 0.089438 8.349173 4.105273 18 6 0 0.282147 9.779905 4.196189 19 6 0 1.557731 10.217356 4.183375 20 6 0 2.589046 9.396522 4.382477 21 6 0 3.037547 7.616459 6.290600 22 6 0 2.288295 6.928975 7.362206 23 6 0 1.086621 5.483346 8.893706 24 6 0 1.331609 6.744128 9.356561 25 6 0 0.942203 7.293464 10.668428 26 6 0 0.248454 6.521595 11.607199 27 6 0 -0.110353 7.050899 12.833838 28 6 0 0.222763 8.373318 13.143677 29 6 0 0.915607 9.154607 12.215029 30 6 0 1.269298 8.614595 10.990475 31 6 0 -0.146566 8.926235 14.413887 32 1 0 4.420053 5.514103 0.479336 33 1 0 5.925482 8.891628 2.398541 34 1 0 0.837034 6.467198 4.690626 35 1 0 -0.579584 10.399885 4.437299 36 1 0 3.644155 8.421694 6.691005 37 1 0 0.575989 4.668837 9.384841 38 1 0 -0.017356 5.494958 11.384275 39 1 0 -0.647576 6.444885 13.553970 40 1 0 1.173611 10.179479 12.455464 41 1 0 1.805895 9.213406 10.265669 42 1 0 5.276788 8.258760 4.810329 43 1 0 5.594746 6.525098 5.018723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243154 0.000000 3 F 5.953478 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129850 4.312245 0.981520 0.000000 6 N 7.596575 7.046608 4.060063 4.796843 4.075065 7 N 5.585005 6.060424 4.040084 2.739640 1.910061 8 N 5.634137 6.207248 2.976551 2.938639 2.485439 9 N 2.562897 5.663127 5.330225 4.203931 5.167917 10 N 9.352401 11.782843 12.260393 11.749228 12.726658 11 C 6.836853 6.576198 4.511507 4.002035 3.132335 12 C 6.901033 6.797424 3.013337 4.231653 3.727854 13 C 4.671955 6.140823 2.758308 2.414702 2.476512 14 C 3.356645 4.911288 2.959898 1.379209 1.913936 15 C 3.718797 3.692600 2.416279 2.485773 2.959132 16 C 3.616257 2.337382 3.602184 2.807889 3.191628 17 C 4.736459 1.344537 3.988220 4.126593 4.399242 18 C 5.665587 2.402249 3.558983 5.044647 5.344055 19 C 5.851965 3.582187 2.340037 4.856492 5.126545 20 C 5.129613 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241229 2.400861 3.215016 22 C 1.743846 5.045220 4.666399 2.908898 3.875517 23 C 1.715031 6.072724 7.061669 4.514348 5.441289 24 C 2.543270 6.206724 6.654327 4.946137 5.920545 25 C 3.989323 7.224251 7.701197 6.400717 7.377530 26 C 4.705945 8.070592 9.034679 7.372545 8.335848 27 C 6.079799 9.156801 10.074790 8.703151 9.672938 28 C 6.767746 9.481629 9.963872 9.170439 10.148175 29 C 6.299427 8.779854 8.778474 8.418297 9.386521 30 C 4.984027 7.641359 7.569150 7.034647 8.002330 31 C 8.197326 10.738508 11.218646 10.596530 11.574142 32 H 7.351809 6.869611 5.485844 4.583910 3.632899 33 H 7.406733 7.254384 2.735853 4.923136 4.572846 34 H 3.017684 2.587305 4.481237 2.440353 2.839838 35 H 6.313062 2.662673 4.490376 6.026129 6.370776 36 H 3.734068 5.618585 3.033865 3.327350 4.060819 37 H 2.444776 6.687322 8.098557 5.282319 6.154101 38 H 4.431794 8.054474 9.373160 7.234161 8.165294 39 H 6.775813 9.898898 11.087527 9.497671 10.454934 40 H 7.123166 9.272871 8.919011 9.030477 9.980812 41 H 4.918316 7.248929 6.647731 6.580810 7.521120 42 H 5.268354 6.497233 2.224435 3.351889 3.512467 43 H 4.667085 6.968246 3.799081 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149635 0.000000 10 N 15.700086 14.237176 13.664701 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432671 12 C 1.321201 2.197963 1.339657 7.201550 14.603334 13 C 3.608974 2.433222 1.453643 4.891515 12.322261 14 C 4.483402 2.890711 2.442641 3.774997 11.368308 15 C 4.966189 3.797461 3.315753 3.605311 10.973533 16 C 5.589396 4.292456 4.233200 4.026360 11.131517 17 C 6.173283 5.240931 5.159066 4.839109 11.392846 18 C 6.439100 5.905146 5.525943 5.125011 11.274134 19 C 5.693687 5.403458 4.756963 5.071824 11.464000 20 C 4.805057 4.318277 3.555082 4.523863 11.465648 21 C 5.794076 4.354065 3.769415 2.409212 9.945400 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247057 7.169026 2.303136 7.766413 24 C 9.310731 7.570253 7.251711 1.377638 6.860399 25 C 10.641960 8.983433 8.579007 2.458567 5.385952 26 C 11.818003 10.044657 9.751691 3.743064 4.826412 27 C 13.053037 11.344689 10.983423 4.878416 3.505829 28 C 13.233964 11.694338 11.182575 5.072164 2.591219 29 C 12.203709 10.805767 10.184399 4.219818 3.506383 30 C 10.876508 9.433840 8.845786 2.835659 4.827576 31 C 14.593096 13.098940 12.550478 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197466 33 H 2.149049 3.226985 2.129020 7.346409 14.521544 34 H 5.902280 4.281496 4.497593 4.105161 11.208092 35 H 7.472417 6.986922 6.609104 5.580772 11.050890 36 H 6.048108 4.897398 4.045267 2.565999 9.703489 37 H 10.040380 8.016915 8.055383 3.346183 7.734631 38 H 11.857685 9.960252 9.809186 4.102894 5.626935 39 H 13.960910 12.182276 11.890208 5.843237 3.488146 40 H 12.523117 11.279116 10.552428 4.848434 3.489157 41 H 10.101782 8.806673 8.111391 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953967 12.122435 43 H 4.151281 2.777998 2.083207 5.076891 12.376321 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722388 4.145095 2.695377 1.567214 0.000000 16 C 5.119114 5.058558 3.898470 2.589745 1.478807 17 C 5.840239 5.742630 4.984929 3.820047 2.449963 18 C 6.404635 5.876228 5.301486 4.368021 2.816774 19 C 5.879503 4.964885 4.502340 3.883117 2.436574 20 C 4.945183 3.923188 3.175611 2.672040 1.469111 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177551 3.870907 2.617309 2.687447 23 C 8.502750 8.397952 6.064490 4.789599 4.902267 24 C 8.809126 8.383293 6.024072 4.833443 4.741534 25 C 10.211660 9.655736 7.300487 6.185180 5.973814 26 C 11.292597 10.882779 8.498281 7.339367 7.182939 27 C 12.585344 12.073093 9.696014 8.585195 8.356602 28 C 12.903629 12.176257 9.858057 8.844192 8.509089 29 C 11.978361 11.100997 8.854015 7.920748 7.523673 30 C 10.614373 9.797956 7.527564 6.552803 6.198319 31 C 14.300184 13.511612 11.214425 10.236632 9.864608 32 H 1.080583 3.137030 4.464561 4.892512 5.502617 33 H 3.150809 1.079886 2.880078 4.054569 4.431673 34 H 5.195889 5.483392 4.174777 2.766820 2.218762 35 H 7.461606 6.923777 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002115 5.728811 5.881811 38 H 11.217758 11.003843 8.617467 7.404306 7.351757 39 H 13.433024 13.014273 10.619995 9.482267 9.289093 40 H 12.408875 11.374632 9.222740 8.393190 7.925114 41 H 9.943200 8.982210 6.796792 5.918970 5.502725 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659906 2.647775 22 C 3.118966 4.178462 4.709150 4.631645 3.880467 23 C 4.785138 5.668900 6.416718 6.694775 6.158037 24 C 4.863319 5.629849 6.078385 6.235086 5.775627 25 C 6.109153 6.701995 6.964765 7.140303 6.829944 26 C 7.157708 7.722968 8.095727 8.395595 8.120357 27 C 8.362826 8.826850 9.067001 9.361595 9.176830 28 C 8.660523 9.039420 9.057569 9.244978 9.132627 29 C 7.824160 8.191424 8.068090 8.127068 8.012977 30 C 6.522397 6.990603 6.963816 6.999189 6.783715 31 C 10.020178 10.327450 10.262256 10.451554 10.408359 32 H 5.667119 6.319752 7.009589 6.635765 5.801747 33 H 5.513836 6.104638 5.988974 4.901065 3.914425 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396281 4.401357 3.723678 2.718979 37 H 5.620593 6.454104 7.289134 7.668450 7.171266 38 H 7.193193 7.819324 8.373712 8.754136 8.428565 39 H 9.210388 9.666818 9.977715 10.339388 10.163866 40 H 8.327871 8.616910 8.316850 8.281089 8.233444 41 H 5.995833 6.453186 6.283417 6.169587 5.937913 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343034 9.050654 9.479271 10.912341 33 H 5.011422 6.459033 8.787385 8.609848 9.786636 34 H 2.953468 3.075180 4.323903 4.700239 6.035553 35 H 4.926034 5.369080 6.841648 6.419997 7.126897 36 H 1.084759 2.125342 4.475127 3.907338 4.938962 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475676 6.206994 7.351037 43 H 3.057451 4.072793 6.035224 6.085980 7.359056 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248398 13.644702 12.777359 11.402822 33 H 11.074524 12.194877 12.175697 11.024130 9.776407 34 H 6.941785 8.218890 8.687042 7.990306 6.669803 35 H 8.193549 9.051947 8.975062 8.017443 7.039158 36 H 6.269779 7.328697 7.303782 6.204593 4.915546 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631299 9.739451 9.746844 8.640140 7.374333 43 H 8.484743 9.690234 9.914080 8.977498 7.664027 31 32 33 34 35 31 C 0.000000 32 H 15.055509 0.000000 33 H 13.462522 4.166214 0.000000 34 H 10.077506 5.610827 6.084720 0.000000 35 H 10.094129 8.033225 6.981923 4.187721 0.000000 36 H 8.617832 6.902242 4.883702 3.962512 5.180000 37 H 6.628637 9.736495 9.759992 5.033677 7.658879 38 H 4.579181 11.773219 11.295933 6.817637 8.522610 39 H 2.673493 14.053230 13.177072 8.986848 9.937823 40 H 2.673744 13.256424 11.197345 8.613189 8.210556 41 H 4.593721 10.783830 8.886296 6.289790 6.408443 42 H 11.049281 5.198523 2.576441 4.789095 6.246651 43 H 11.269304 4.796671 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633191 2.243272 0.000000 39 H 8.332287 4.693942 2.450941 0.000000 40 H 6.513246 6.336644 4.950816 4.297747 0.000000 41 H 4.096856 4.789742 4.289799 4.949459 2.475536 42 H 2.495792 7.477380 8.881628 10.716318 8.886693 43 H 3.193495 6.906273 8.548516 10.574660 9.391807 41 42 43 41 H 0.000000 42 H 6.535991 0.000000 43 H 7.008055 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200912 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3195639925 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000013 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2832 1702. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1162 218. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001016 0.000000112 -0.000000497 2 9 0.000000605 0.000001931 -0.000000470 3 9 0.000001415 -0.000000116 0.000000641 4 8 -0.000000466 -0.000000020 -0.000000187 5 1 -0.000000422 0.000000044 -0.000000216 6 7 0.000000855 -0.000000211 0.000000488 7 7 0.000000031 -0.000000173 0.000000070 8 7 0.000000412 -0.000000459 0.000000370 9 7 -0.000000259 -0.000000236 -0.000000045 10 7 -0.000000612 -0.000000503 -0.000000084 11 6 0.000000344 0.000000010 0.000000139 12 6 0.000000897 -0.000000480 0.000000555 13 6 0.000000229 -0.000000721 0.000000383 14 6 0.000000053 -0.000000197 0.000000108 15 6 0.000000470 0.000000213 0.000000111 16 6 0.000000339 0.000000914 -0.000000200 17 6 0.000000808 0.000001398 -0.000000173 18 6 0.000001320 0.000001253 0.000000121 19 6 0.000001481 0.000000799 0.000000384 20 6 0.000001097 0.000000256 0.000000429 21 6 0.000000102 -0.000000257 0.000000137 22 6 -0.000000337 -0.000000128 -0.000000097 23 6 -0.000001194 0.000000063 -0.000000563 24 6 -0.000000727 -0.000000094 -0.000000284 25 6 -0.000000718 -0.000000192 -0.000000244 26 6 -0.000001196 -0.000000075 -0.000000504 27 6 -0.000001167 -0.000000145 -0.000000459 28 6 -0.000000664 -0.000000344 -0.000000145 29 6 -0.000000190 -0.000000479 0.000000103 30 6 -0.000000213 -0.000000388 0.000000055 31 6 -0.000000631 -0.000000448 -0.000000141 32 1 0.000000160 0.000000260 -0.000000021 33 1 0.000001251 -0.000000718 0.000000839 34 1 -0.000000112 0.000000967 -0.000000416 35 1 0.000001563 0.000001580 0.000000078 36 1 0.000000380 -0.000000565 0.000000388 37 1 -0.000001597 0.000000194 -0.000000789 38 1 -0.000001573 0.000000070 -0.000000734 39 1 -0.000001524 -0.000000069 -0.000000660 40 1 0.000000195 -0.000000620 0.000000322 41 1 0.000000142 -0.000000474 0.000000243 42 1 0.000000613 -0.000000886 0.000000618 43 1 -0.000000141 -0.000001065 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001931 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 0.000000075 RMS 0.000000012 Search for a local minimum. Step number 160 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 5.91D-12 DEPred=-2.41D-11 R=-2.45D-01 Trust test=-2.45D-01 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.50675402D-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: 0.89129 0.10871 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 -0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 -0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 -0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 0.00000 -0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 -0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 0.00000 3.13428 D18 -3.12968 0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 0.00000 -0.00000 -0.00000 -3.02772 D22 1.18529 -0.00000 0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 0.00000 -0.00000 -0.00000 2.25165 D24 0.09529 -0.00000 0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 -0.00000 0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 -0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85795 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 0.00000 -0.00000 0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31373 -0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 0.00000 -0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 -0.00000 -0.24084 D75 -0.09333 -0.00000 -0.00000 -0.00000 -0.00000 -0.09333 D76 3.02133 -0.00000 -0.00000 -0.00000 -0.00000 3.02133 D77 1.24514 -0.00000 -0.00000 -0.00000 -0.00000 1.24514 D78 -1.92338 -0.00000 -0.00000 -0.00000 -0.00000 -1.92338 D79 -2.68966 -0.00000 -0.00000 -0.00000 -0.00000 -2.68966 D80 0.42501 -0.00000 -0.00000 -0.00000 -0.00000 0.42501 D81 0.00550 0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14028 -0.00000 -0.00000 0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13929 -0.00000 -0.00000 0.00000 -0.00000 -3.13930 D86 0.00229 -0.00000 -0.00000 0.00000 -0.00000 0.00229 D87 0.00176 -0.00000 -0.00000 0.00000 -0.00000 0.00175 D88 -3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D89 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D93 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D94 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 -0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 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 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.123446D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728847 5.277928 7.316786 2 9 0 -1.125665 7.880324 3.771374 3 9 0 3.832371 9.717971 3.954480 4 8 0 3.138743 5.678176 4.877467 5 1 0 3.377161 5.429821 3.958305 6 7 0 5.322737 7.403089 0.970480 7 7 0 4.498319 5.999972 2.520853 8 7 0 4.998405 7.112425 3.111062 9 7 0 2.015989 7.547903 8.471431 10 7 0 -0.444562 9.372467 15.439498 11 6 0 4.713135 6.224590 1.238923 12 6 0 5.480127 7.934851 2.169659 13 6 0 4.933348 7.261391 4.555587 14 6 0 3.529277 6.988482 5.058572 15 6 0 2.380150 8.045001 4.919171 16 6 0 1.043549 7.521098 4.564357 17 6 0 0.089438 8.349171 4.105270 18 6 0 0.282146 9.779903 4.196187 19 6 0 1.557729 10.217355 4.183374 20 6 0 2.589045 9.396522 4.382476 21 6 0 3.037546 7.616460 6.290600 22 6 0 2.288294 6.928975 7.362205 23 6 0 1.086619 5.483347 8.893706 24 6 0 1.331608 6.744128 9.356561 25 6 0 0.942203 7.293464 10.668428 26 6 0 0.248451 6.521597 11.607198 27 6 0 -0.110355 7.050900 12.833838 28 6 0 0.222765 8.373318 13.143677 29 6 0 0.915611 9.154606 12.215031 30 6 0 1.269302 8.614594 10.990477 31 6 0 -0.146563 8.926235 14.413888 32 1 0 4.420055 5.514103 0.479337 33 1 0 5.925481 8.891630 2.398541 34 1 0 0.837035 6.467196 4.690624 35 1 0 -0.579586 10.399882 4.437295 36 1 0 3.644153 8.421695 6.691005 37 1 0 0.575986 4.668838 9.384841 38 1 0 -0.017361 5.494961 11.384274 39 1 0 -0.647580 6.444887 13.553968 40 1 0 1.173617 10.179477 12.455467 41 1 0 1.805900 9.213404 10.265672 42 1 0 5.276787 8.258761 4.810330 43 1 0 5.594746 6.525099 5.018724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243153 0.000000 3 F 5.953478 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744249 5.129849 4.312246 0.981520 0.000000 6 N 7.596575 7.046605 4.060064 4.796843 4.075065 7 N 5.585006 6.060423 4.040085 2.739640 1.910062 8 N 5.634137 6.207247 2.976552 2.938640 2.485440 9 N 2.562897 5.663129 5.330224 4.203931 5.167917 10 N 9.352401 11.782848 12.260391 11.749228 12.726658 11 C 6.836853 6.576196 4.511508 4.002035 3.132335 12 C 6.901033 6.797423 3.013338 4.231653 3.727854 13 C 4.671956 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718796 3.692600 2.416279 2.485773 2.959132 16 C 3.616256 2.337382 3.602184 2.807889 3.191628 17 C 4.736457 1.344537 3.988220 4.126593 4.399242 18 C 5.665586 2.402249 3.558983 5.044647 5.344055 19 C 5.851964 3.582187 2.340037 4.856492 5.126546 20 C 5.129612 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743846 5.045221 4.666398 2.908898 3.875517 23 C 1.715031 6.072724 7.061668 4.514349 5.441289 24 C 2.543270 6.206726 6.654325 4.946137 5.920546 25 C 3.989323 7.224254 7.701196 6.400717 7.377530 26 C 4.705945 8.070593 9.034677 7.372546 8.335848 27 C 6.079799 9.156803 10.074788 8.703151 9.672939 28 C 6.767746 9.481634 9.963870 9.170439 10.148175 29 C 6.299427 8.779860 8.778473 8.418297 9.386521 30 C 4.984027 7.641365 7.569149 7.034646 8.002330 31 C 8.197326 10.738513 11.218644 10.596530 11.574142 32 H 7.351809 6.869609 5.485845 4.583910 3.632899 33 H 7.406734 7.254383 2.735853 4.923136 4.572846 34 H 3.017683 2.587304 4.481237 2.440353 2.839838 35 H 6.313061 2.662673 4.490376 6.026129 6.370776 36 H 3.734069 5.618585 3.033864 3.327350 4.060818 37 H 2.444776 6.687322 8.098556 5.282320 6.154101 38 H 4.431794 8.054473 9.373158 7.234161 8.165294 39 H 6.775813 9.898899 11.087525 9.497671 10.454934 40 H 7.123166 9.272878 8.919010 9.030477 9.980811 41 H 4.918316 7.248937 6.647730 6.580810 7.521119 42 H 5.268355 6.497233 2.224435 3.351889 3.512467 43 H 4.667086 6.968245 3.799081 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198770 6.630794 6.149635 0.000000 10 N 15.700085 14.237176 13.664700 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603333 13 C 3.608974 2.433222 1.453643 4.891514 12.322260 14 C 4.483402 2.890711 2.442641 3.774997 11.368307 15 C 4.966189 3.797461 3.315753 3.605312 10.973534 16 C 5.589395 4.292455 4.233199 4.026361 11.131520 17 C 6.173281 5.240930 5.159065 4.839111 11.392849 18 C 6.439098 5.905145 5.525943 5.125012 11.274137 19 C 5.693686 5.403458 4.756963 5.071825 11.464002 20 C 4.805056 4.318277 3.555083 4.523863 11.465648 21 C 5.794075 4.354065 3.769415 2.409212 9.945399 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247058 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860398 25 C 10.641960 8.983433 8.579006 2.458567 5.385952 26 C 11.818002 10.044657 9.751691 3.743064 4.826412 27 C 13.053037 11.344689 10.983423 4.878415 3.505829 28 C 13.233964 11.694338 11.182575 5.072164 2.591219 29 C 12.203708 10.805767 10.184398 4.219818 3.506383 30 C 10.876507 9.433839 8.845785 2.835659 4.827576 31 C 14.593095 13.098940 12.550478 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197466 33 H 2.149049 3.226985 2.129020 7.346409 14.521543 34 H 5.902278 4.281496 4.497593 4.105163 11.208094 35 H 7.472415 6.986922 6.609104 5.580774 11.050895 36 H 6.048108 4.897398 4.045267 2.565999 9.703489 37 H 10.040380 8.016916 8.055384 3.346183 7.734631 38 H 11.857685 9.960252 9.809186 4.102894 5.626935 39 H 13.960910 12.182276 11.890208 5.843237 3.488146 40 H 12.523116 11.279116 10.552427 4.848434 3.489157 41 H 10.101781 8.806672 8.111390 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953967 12.122434 43 H 4.151282 2.777998 2.083207 5.076890 12.376319 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722387 4.145094 2.695377 1.567214 0.000000 16 C 5.119113 5.058557 3.898469 2.589745 1.478807 17 C 5.840237 5.742629 4.984929 3.820047 2.449963 18 C 6.404633 5.876227 5.301486 4.368021 2.816774 19 C 5.879503 4.964885 4.502340 3.883117 2.436574 20 C 4.945183 3.923188 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397952 6.064490 4.789599 4.902267 24 C 8.809126 8.383293 6.024072 4.833443 4.741534 25 C 10.211660 9.655735 7.300486 6.185180 5.973815 26 C 11.292597 10.882779 8.498281 7.339367 7.182939 27 C 12.585344 12.073093 9.696014 8.585195 8.356602 28 C 12.903629 12.176256 9.858056 8.844192 8.509090 29 C 11.978361 11.100996 8.854014 7.920748 7.523674 30 C 10.614373 9.797955 7.527563 6.552802 6.198320 31 C 14.300184 13.511611 11.214424 10.236631 9.864609 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054569 4.431673 34 H 5.195888 5.483391 4.174777 2.766820 2.218762 35 H 7.461605 6.923776 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002116 5.728811 5.881810 38 H 11.217758 11.003843 8.617468 7.404306 7.351756 39 H 13.433024 13.014272 10.619995 9.482267 9.289092 40 H 12.408875 11.374631 9.222738 8.393190 7.925116 41 H 9.943200 8.982209 6.796790 5.918969 5.502727 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639135 3.742175 4.081579 3.659907 2.647775 22 C 3.118967 4.178463 4.709151 4.631645 3.880467 23 C 4.785138 5.668900 6.416717 6.694774 6.158036 24 C 4.863320 5.629850 6.078386 6.235087 5.775627 25 C 6.109155 6.701998 6.964766 7.140304 6.829944 26 C 7.157709 7.722968 8.095727 8.395594 8.120356 27 C 8.362827 8.826852 9.067002 9.361595 9.176830 28 C 8.660525 9.039423 9.057572 9.244979 9.132627 29 C 7.824163 8.191429 8.068094 8.127070 8.012978 30 C 6.522400 6.990608 6.963821 6.999191 6.783716 31 C 10.020181 10.327454 10.262259 10.451556 10.408359 32 H 5.667117 6.319751 7.009587 6.635765 5.801747 33 H 5.513835 6.104636 5.988972 4.901064 3.914425 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396281 4.401357 3.723677 2.718979 37 H 5.620593 6.454103 7.289133 7.668449 7.171265 38 H 7.193193 7.819323 8.373711 8.754135 8.428564 39 H 9.210388 9.666819 9.977715 10.339388 10.163865 40 H 8.327875 8.616916 8.316856 8.281093 8.233446 41 H 5.995837 6.453192 6.283423 6.169591 5.937915 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702906 4.228453 32 H 6.332616 7.343034 9.050655 9.479271 10.912341 33 H 5.011422 6.459033 8.787385 8.609848 9.786635 34 H 2.953469 3.075181 4.323904 4.700241 6.035555 35 H 4.926035 5.369081 6.841648 6.419998 7.126899 36 H 1.084759 2.125342 4.475127 3.907338 4.938961 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475677 6.206994 7.351037 43 H 3.057451 4.072793 6.035225 6.085980 7.359056 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248398 13.644702 12.777359 11.402822 33 H 11.074524 12.194876 12.175696 11.024129 9.776405 34 H 6.941785 8.218892 8.687044 7.990309 6.669806 35 H 8.193549 9.051949 8.975066 8.017450 7.039163 36 H 6.269778 7.328697 7.303781 6.204592 4.915545 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631299 9.739451 9.746843 8.640139 7.374332 43 H 8.484743 9.690234 9.914079 8.977496 7.664025 31 32 33 34 35 31 C 0.000000 32 H 15.055509 0.000000 33 H 13.462521 4.166214 0.000000 34 H 10.077509 5.610825 6.084719 0.000000 35 H 10.094134 8.033223 6.981922 4.187721 0.000000 36 H 8.617831 6.902242 4.883702 3.962512 5.180000 37 H 6.628637 9.736495 9.759992 5.033677 7.658878 38 H 4.579181 11.773219 11.295934 6.817637 8.522609 39 H 2.673493 14.053230 13.177072 8.986848 9.937823 40 H 2.673744 13.256423 11.197344 8.613193 8.210564 41 H 4.593721 10.783830 8.886294 6.289794 6.408451 42 H 11.049279 5.198523 2.576441 4.789095 6.246652 43 H 11.269303 4.796671 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633192 2.243273 0.000000 39 H 8.332287 4.693942 2.450941 0.000000 40 H 6.513245 6.336644 4.950816 4.297747 0.000000 41 H 4.096855 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477381 8.881629 10.716318 8.886691 43 H 3.193495 6.906274 8.548517 10.574661 9.391805 41 42 43 41 H 0.000000 42 H 6.535989 0.000000 43 H 7.008052 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200911 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3195502926 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000001 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2992. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2256 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2992. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3316 2637. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 1 cycles NFock= 1 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 -0.000000957 0.000000080 -0.000000466 2 9 0.000000624 0.000001982 -0.000000403 3 9 0.000001156 -0.000000249 0.000000607 4 8 -0.000000488 -0.000000036 -0.000000232 5 1 -0.000000444 0.000000057 -0.000000187 6 7 0.000000906 -0.000000209 0.000000425 7 7 -0.000000017 -0.000000063 0.000000079 8 7 0.000000407 -0.000000488 0.000000339 9 7 -0.000000361 -0.000000175 -0.000000060 10 7 -0.000000671 -0.000000529 -0.000000164 11 6 0.000000278 -0.000000018 0.000000171 12 6 0.000000937 -0.000000532 0.000000658 13 6 0.000000249 -0.000000703 0.000000358 14 6 0.000000041 -0.000000249 0.000000081 15 6 0.000000594 0.000000411 0.000000106 16 6 0.000000325 0.000000900 -0.000000206 17 6 0.000000644 0.000001275 -0.000000204 18 6 0.000001360 0.000001340 0.000000116 19 6 0.000001686 0.000000644 0.000000408 20 6 0.000001245 0.000000414 0.000000366 21 6 0.000000135 -0.000000232 0.000000162 22 6 -0.000000350 -0.000000162 -0.000000091 23 6 -0.000001120 0.000000072 -0.000000547 24 6 -0.000000758 -0.000000134 -0.000000280 25 6 -0.000000697 -0.000000188 -0.000000249 26 6 -0.000001054 -0.000000122 -0.000000467 27 6 -0.000001078 -0.000000205 -0.000000419 28 6 -0.000000672 -0.000000367 -0.000000190 29 6 -0.000000303 -0.000000409 0.000000029 30 6 -0.000000316 -0.000000371 -0.000000007 31 6 -0.000000623 -0.000000378 0.000000008 32 1 0.000000150 0.000000264 -0.000000037 33 1 0.000001269 -0.000000723 0.000000834 34 1 -0.000000125 0.000000920 -0.000000415 35 1 0.000001514 0.000001621 0.000000130 36 1 0.000000387 -0.000000579 0.000000394 37 1 -0.000001580 0.000000198 -0.000000791 38 1 -0.000001504 0.000000046 -0.000000703 39 1 -0.000001472 -0.000000092 -0.000000629 40 1 0.000000125 -0.000000590 0.000000298 41 1 0.000000088 -0.000000452 0.000000223 42 1 0.000000612 -0.000000904 0.000000617 43 1 -0.000000143 -0.000001067 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001982 RMS 0.000000649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000577 RMS 0.000000141 Search for a local minimum. Step number 161 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 Trust test= 0.00D+00 RLast= 6.70D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-5.96913365D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05933 0.94067 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 -0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 0.00000 -0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 -0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 -0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11432 0.00000 0.00000 -0.00000 0.00000 2.11432 A43 2.10718 0.00000 -0.00000 0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 -0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 -0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 0.00000 1.73458 D7 2.95564 -0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 -0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 0.00000 3.13395 D10 0.00775 0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02772 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25165 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31372 0.00000 0.00000 -0.00000 0.00000 2.31372 D62 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09333 0.00000 0.00000 0.00000 0.00000 -0.09333 D76 3.02133 0.00000 0.00000 0.00000 0.00000 3.02134 D77 1.24514 0.00000 0.00000 0.00000 0.00000 1.24514 D78 -1.92338 0.00000 0.00000 0.00000 0.00000 -1.92338 D79 -2.68966 0.00000 0.00000 0.00000 0.00000 -2.68965 D80 0.42501 0.00000 0.00000 0.00000 0.00000 0.42501 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 0.00000 0.00000 -0.00000 0.00000 3.14028 D84 -0.00079 -0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13930 0.00000 0.00000 -0.00000 0.00000 -3.13929 D86 0.00229 0.00000 0.00000 -0.00000 0.00000 0.00229 D87 0.00175 0.00000 0.00000 -0.00000 0.00000 0.00175 D88 -3.13985 0.00000 0.00000 -0.00000 0.00000 -3.13984 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 -0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D93 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D99 3.14099 0.00000 -0.00000 0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 -0.00000 0.00000 -0.00000 0.00000 3.14149 D104 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 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 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.336233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728853 5.277926 7.316788 2 9 0 -1.125666 7.880329 3.771383 3 9 0 3.832372 9.717970 3.954478 4 8 0 3.138742 5.678175 4.877466 5 1 0 3.377159 5.429821 3.958304 6 7 0 5.322735 7.403088 0.970478 7 7 0 4.498316 5.999972 2.520851 8 7 0 4.998404 7.112424 3.111059 9 7 0 2.015990 7.547903 8.471431 10 7 0 -0.444571 9.372469 15.439494 11 6 0 4.713132 6.224590 1.238921 12 6 0 5.480127 7.934849 2.169656 13 6 0 4.933348 7.261390 4.555585 14 6 0 3.529278 6.988481 5.058572 15 6 0 2.380152 8.045001 4.919172 16 6 0 1.043549 7.521100 4.564361 17 6 0 0.089438 8.349174 4.105277 18 6 0 0.282148 9.779906 4.196194 19 6 0 1.557732 10.217356 4.183378 20 6 0 2.589047 9.396522 4.382478 21 6 0 3.037549 7.616458 6.290601 22 6 0 2.288297 6.928974 7.362206 23 6 0 1.086624 5.483345 8.893707 24 6 0 1.331611 6.744127 9.356562 25 6 0 0.942203 7.293464 10.668428 26 6 0 0.248454 6.521595 11.607198 27 6 0 -0.110355 7.050900 12.833837 28 6 0 0.222760 8.373319 13.143675 29 6 0 0.915605 9.154607 12.215028 30 6 0 1.269298 8.614595 10.990474 31 6 0 -0.146570 8.926237 14.413884 32 1 0 4.420050 5.514104 0.479334 33 1 0 5.925482 8.891627 2.398539 34 1 0 0.837035 6.467198 4.690628 35 1 0 -0.579582 10.399886 4.437305 36 1 0 3.644157 8.421693 6.691005 37 1 0 0.575993 4.668835 9.384842 38 1 0 -0.017355 5.494958 11.384275 39 1 0 -0.647578 6.444886 13.553968 40 1 0 1.173608 10.179480 12.455462 41 1 0 1.805895 9.213406 10.265669 42 1 0 5.276788 8.258759 4.810328 43 1 0 5.594746 6.525097 5.018721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243155 0.000000 3 F 5.953479 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129851 4.312245 0.981520 0.000000 6 N 7.596575 7.046610 4.060064 4.796843 4.075065 7 N 5.585005 6.060425 4.040084 2.739640 1.910061 8 N 5.634137 6.207249 2.976551 2.938640 2.485439 9 N 2.562897 5.663123 5.330225 4.203931 5.167918 10 N 9.352401 11.782834 12.260392 11.749229 12.726658 11 C 6.836853 6.576200 4.511507 4.002035 3.132335 12 C 6.901033 6.797426 3.013337 4.231653 3.727854 13 C 4.671954 6.140824 2.758308 2.414702 2.476512 14 C 3.356645 4.911289 2.959898 1.379209 1.913936 15 C 3.718797 3.692600 2.416279 2.485773 2.959132 16 C 3.616258 2.337382 3.602184 2.807889 3.191629 17 C 4.736460 1.344537 3.988220 4.126593 4.399243 18 C 5.665588 2.402249 3.558983 5.044647 5.344056 19 C 5.851966 3.582187 2.340037 4.856492 5.126546 20 C 5.129614 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241229 2.400861 3.215016 22 C 1.743846 5.045219 4.666399 2.908898 3.875517 23 C 1.715031 6.072723 7.061669 4.514348 5.441289 24 C 2.543270 6.206721 6.654326 4.946138 5.920546 25 C 3.989323 7.224245 7.701197 6.400717 7.377530 26 C 4.705945 8.070586 9.034678 7.372545 8.335848 27 C 6.079799 9.156794 10.074789 8.703151 9.672939 28 C 6.767746 9.481622 9.963871 9.170439 10.148175 29 C 6.299427 8.779847 8.778473 8.418298 9.386521 30 C 4.984027 7.641353 7.569150 7.034647 8.002330 31 C 8.197326 10.738500 11.218645 10.596530 11.574142 32 H 7.351809 6.869612 5.485843 4.583910 3.632899 33 H 7.406733 7.254386 2.735854 4.923136 4.572846 34 H 3.017685 2.587305 4.481237 2.440353 2.839839 35 H 6.313063 2.662673 4.490376 6.026129 6.370776 36 H 3.734068 5.618584 3.033866 3.327350 4.060819 37 H 2.444776 6.687321 8.098557 5.282319 6.154101 38 H 4.431794 8.054469 9.373159 7.234161 8.165294 39 H 6.775813 9.898891 11.087527 9.497671 10.454934 40 H 7.123166 9.272863 8.919011 9.030477 9.980812 41 H 4.918316 7.248924 6.647731 6.580811 7.521120 42 H 5.268353 6.497233 2.224436 3.351889 3.512467 43 H 4.667084 6.968246 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149636 0.000000 10 N 15.700086 14.237177 13.664702 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201551 14.603335 13 C 3.608974 2.433222 1.453643 4.891515 12.322262 14 C 4.483403 2.890711 2.442641 3.774997 11.368308 15 C 4.966190 3.797461 3.315753 3.605310 10.973531 16 C 5.589397 4.292456 4.233200 4.026358 11.131513 17 C 6.173285 5.240931 5.159067 4.839106 11.392839 18 C 6.439102 5.905146 5.525944 5.125008 11.274126 19 C 5.693688 5.403458 4.756964 5.071822 11.463995 20 C 4.805057 4.318277 3.555083 4.523862 11.465645 21 C 5.794076 4.354065 3.769415 2.409212 9.945400 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247057 7.169026 2.303136 7.766413 24 C 9.310731 7.570253 7.251711 1.377638 6.860399 25 C 10.641960 8.983433 8.579007 2.458567 5.385952 26 C 11.818003 10.044657 9.751692 3.743064 4.826412 27 C 13.053038 11.344689 10.983424 4.878416 3.505829 28 C 13.233965 11.694338 11.182576 5.072164 2.591219 29 C 12.203709 10.805767 10.184400 4.219818 3.506383 30 C 10.876508 9.433840 8.845786 2.835659 4.827576 31 C 14.593096 13.098940 12.550479 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197466 33 H 2.149049 3.226985 2.129020 7.346410 14.521545 34 H 5.902281 4.281497 4.497594 4.105159 11.208088 35 H 7.472419 6.986923 6.609105 5.580768 11.050881 36 H 6.048109 4.897398 4.045267 2.566000 9.703490 37 H 10.040380 8.016915 8.055383 3.346183 7.734631 38 H 11.857685 9.960252 9.809186 4.102894 5.626935 39 H 13.960911 12.182276 11.890209 5.843237 3.488146 40 H 12.523118 11.279116 10.552429 4.848434 3.489157 41 H 10.101782 8.806673 8.111392 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953968 12.122437 43 H 4.151281 2.777998 2.083207 5.076892 12.376323 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722388 4.145096 2.695377 1.567214 0.000000 16 C 5.119115 5.058559 3.898470 2.589745 1.478807 17 C 5.840240 5.742632 4.984929 3.820047 2.449963 18 C 6.404636 5.876230 5.301486 4.368021 2.816774 19 C 5.879504 4.964887 4.502340 3.883117 2.436574 20 C 4.945184 3.923189 3.175611 2.672040 1.469111 21 C 5.501304 4.801015 2.594303 1.467668 1.580075 22 C 6.623489 6.177551 3.870907 2.617309 2.687447 23 C 8.502750 8.397952 6.064490 4.789599 4.902267 24 C 8.809126 8.383294 6.024073 4.833443 4.741533 25 C 10.211660 9.655736 7.300488 6.185181 5.973813 26 C 11.292597 10.882779 8.498282 7.339367 7.182938 27 C 12.585344 12.073094 9.696015 8.585195 8.356601 28 C 12.903629 12.176257 9.858059 8.844192 8.509088 29 C 11.978361 11.100998 8.854016 7.920748 7.523671 30 C 10.614373 9.797957 7.527565 6.552803 6.198317 31 C 14.300184 13.511613 11.214426 10.236632 9.864606 32 H 1.080583 3.137030 4.464561 4.892512 5.502617 33 H 3.150809 1.079886 2.880078 4.054569 4.431674 34 H 5.195890 5.483393 4.174777 2.766820 2.218762 35 H 7.461607 6.923779 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267812 9.315379 7.002115 5.728811 5.881811 38 H 11.217758 11.003844 8.617468 7.404306 7.351756 39 H 13.433024 13.014273 10.619996 9.482267 9.289091 40 H 12.408875 11.374633 9.222741 8.393190 7.925112 41 H 9.943200 8.982211 6.796793 5.918970 5.502723 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742175 4.081578 3.659906 2.647775 22 C 3.118966 4.178461 4.709149 4.631645 3.880467 23 C 4.785137 5.668899 6.416716 6.694774 6.158037 24 C 4.863317 5.629846 6.078382 6.235084 5.775626 25 C 6.109150 6.701991 6.964760 7.140300 6.829942 26 C 7.157705 7.722963 8.095722 8.395592 8.120355 27 C 8.362823 8.826845 9.066996 9.361591 9.176828 28 C 8.660519 9.039414 9.057562 9.244974 9.132624 29 C 7.824156 8.191419 8.068083 8.127063 8.012975 30 C 6.522394 6.990598 6.963811 6.999185 6.783713 31 C 10.020174 10.327444 10.262249 10.451549 10.408356 32 H 5.667119 6.319754 7.009590 6.635766 5.801747 33 H 5.513837 6.104639 5.988975 4.901067 3.914426 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396281 4.401356 3.723677 2.718979 37 H 5.620593 6.454103 7.289133 7.668450 7.171266 38 H 7.193191 7.819320 8.373709 8.754134 8.428564 39 H 9.210384 9.666813 9.977710 10.339385 10.163864 40 H 8.327867 8.616904 8.316843 8.281084 8.233442 41 H 5.995830 6.453182 6.283411 6.169583 5.937912 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343034 9.050655 9.479271 10.912340 33 H 5.011423 6.459034 8.787385 8.609848 9.786636 34 H 2.953468 3.075179 4.323903 4.700237 6.035550 35 H 4.926034 5.369079 6.841647 6.419993 7.126891 36 H 1.084759 2.125342 4.475127 3.907338 4.938962 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475676 6.206994 7.351038 43 H 3.057451 4.072793 6.035224 6.085981 7.359058 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248398 13.644701 12.777359 11.402822 33 H 11.074525 12.194878 12.175698 11.024131 9.776408 34 H 6.941782 8.218887 8.687038 7.990303 6.669800 35 H 8.193543 9.051940 8.975054 8.017436 7.039151 36 H 6.269779 7.328698 7.303783 6.204594 4.915547 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631300 9.739452 9.746845 8.640141 7.374334 43 H 8.484744 9.690236 9.914082 8.977500 7.664029 31 32 33 34 35 31 C 0.000000 32 H 15.055509 0.000000 33 H 13.462523 4.166214 0.000000 34 H 10.077503 5.610827 6.084721 0.000000 35 H 10.094121 8.033226 6.981925 4.187721 0.000000 36 H 8.617832 6.902242 4.883702 3.962512 5.179999 37 H 6.628637 9.736495 9.759992 5.033677 7.658878 38 H 4.579181 11.773218 11.295934 6.817635 8.522605 39 H 2.673493 14.053230 13.177073 8.986844 9.937816 40 H 2.673744 13.256423 11.197346 8.613186 8.210548 41 H 4.593721 10.783830 8.886297 6.289788 6.408436 42 H 11.049282 5.198523 2.576441 4.789095 6.246651 43 H 11.269307 4.796671 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633192 2.243272 0.000000 39 H 8.332288 4.693942 2.450941 0.000000 40 H 6.513247 6.336644 4.950816 4.297747 0.000000 41 H 4.096857 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477380 8.881629 10.716319 8.886694 43 H 3.193495 6.906273 8.548517 10.574662 9.391810 41 42 43 41 H 0.000000 42 H 6.535993 0.000000 43 H 7.008057 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200913 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3196280527 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2340 1801. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2009 753. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 2 cycles NFock= 2 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 -0.000001064 0.000000104 -0.000000492 2 9 0.000000702 0.000001960 -0.000000468 3 9 0.000001082 -0.000000222 0.000000776 4 8 -0.000000467 -0.000000048 -0.000000220 5 1 -0.000000432 0.000000059 -0.000000173 6 7 0.000000882 -0.000000172 0.000000391 7 7 0.000000114 -0.000000061 0.000000102 8 7 0.000000383 -0.000000508 0.000000309 9 7 -0.000000225 -0.000000201 0.000000046 10 7 -0.000000571 -0.000000526 -0.000000109 11 6 0.000000312 -0.000000083 0.000000192 12 6 0.000000840 -0.000000488 0.000000725 13 6 0.000000250 -0.000000685 0.000000316 14 6 0.000000089 -0.000000258 0.000000075 15 6 0.000000580 0.000000509 0.000000095 16 6 0.000000372 0.000000873 -0.000000154 17 6 0.000000512 0.000001277 -0.000000234 18 6 0.000001342 0.000001311 0.000000039 19 6 0.000001800 0.000000608 0.000000439 20 6 0.000001267 0.000000415 0.000000288 21 6 0.000000115 -0.000000218 0.000000156 22 6 -0.000000365 -0.000000184 -0.000000118 23 6 -0.000001196 0.000000108 -0.000000570 24 6 -0.000000754 -0.000000166 -0.000000287 25 6 -0.000000718 -0.000000187 -0.000000261 26 6 -0.000001198 -0.000000070 -0.000000533 27 6 -0.000001185 -0.000000207 -0.000000473 28 6 -0.000000642 -0.000000374 -0.000000202 29 6 -0.000000142 -0.000000445 0.000000066 30 6 -0.000000212 -0.000000408 0.000000038 31 6 -0.000000695 -0.000000377 0.000000008 32 1 0.000000168 0.000000251 -0.000000045 33 1 0.000001247 -0.000000711 0.000000825 34 1 -0.000000127 0.000000889 -0.000000415 35 1 0.000001474 0.000001629 0.000000098 36 1 0.000000372 -0.000000567 0.000000397 37 1 -0.000001589 0.000000215 -0.000000804 38 1 -0.000001582 0.000000079 -0.000000732 39 1 -0.000001530 -0.000000069 -0.000000648 40 1 0.000000203 -0.000000612 0.000000336 41 1 0.000000142 -0.000000473 0.000000251 42 1 0.000000599 -0.000000909 0.000000618 43 1 -0.000000153 -0.000001058 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 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 0.000000049 Search for a local minimum. Step number 162 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -3.14D-11 DEPred=-1.34D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-4.19455817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85958 0.14042 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 -0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 -0.00000 0.00000 -0.00000 0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 -0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 -0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 -0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 -0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 -0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 -0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 -0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 -0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 -0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D10 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00000 -3.02773 D22 1.18529 -0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 -0.00000 -0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 -0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36107 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 -0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 -0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 -0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09333 -0.00000 -0.00000 -0.00002 -0.00002 -0.09335 D76 3.02134 -0.00000 -0.00000 -0.00002 -0.00002 3.02132 D77 1.24514 -0.00000 -0.00000 -0.00002 -0.00002 1.24513 D78 -1.92338 -0.00000 -0.00000 -0.00002 -0.00002 -1.92339 D79 -2.68965 -0.00000 -0.00000 -0.00002 -0.00002 -2.68967 D80 0.42501 -0.00000 -0.00000 -0.00001 -0.00002 0.42500 D81 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 0.00000 0.00000 3.14028 D84 -0.00079 0.00000 -0.00000 0.00000 0.00000 -0.00079 D85 -3.13929 -0.00000 -0.00000 0.00001 0.00001 -3.13929 D86 0.00229 -0.00000 -0.00000 0.00001 0.00001 0.00230 D87 0.00175 -0.00000 -0.00000 0.00001 0.00001 0.00176 D88 -3.13984 -0.00000 -0.00000 0.00001 0.00001 -3.13984 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 -0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000017 0.000004 NO Predicted change in Energy=-9.775711D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728823 5.277939 7.316778 2 9 0 -1.125664 7.880317 3.771346 3 9 0 3.832369 9.717972 3.954478 4 8 0 3.138741 5.678179 4.877471 5 1 0 3.377163 5.429822 3.958310 6 7 0 5.322747 7.403086 0.970488 7 7 0 4.498328 5.999970 2.520862 8 7 0 4.998409 7.112425 3.111070 9 7 0 2.015982 7.547907 8.471432 10 7 0 -0.444534 9.372455 15.439515 11 6 0 4.713149 6.224585 1.238932 12 6 0 5.480131 7.934850 2.169666 13 6 0 4.933345 7.261395 4.555594 14 6 0 3.529273 6.988486 5.058574 15 6 0 2.380144 8.045003 4.919165 16 6 0 1.043546 7.521097 4.564344 17 6 0 0.089436 8.349167 4.105249 18 6 0 0.282142 9.779900 4.196162 19 6 0 1.557725 10.217353 4.183357 20 6 0 2.589040 9.396522 4.382468 21 6 0 3.037534 7.616466 6.290598 22 6 0 2.288280 6.928981 7.362203 23 6 0 1.086599 5.483355 8.893699 24 6 0 1.331598 6.744132 9.356560 25 6 0 0.942201 7.293465 10.668431 26 6 0 0.248454 6.521596 11.607202 27 6 0 -0.110344 7.050896 12.833845 28 6 0 0.222778 8.373312 13.143687 29 6 0 0.915620 9.154602 12.215039 30 6 0 1.269303 8.614594 10.990481 31 6 0 -0.146542 8.926226 14.413902 32 1 0 4.420073 5.514096 0.479347 33 1 0 5.925482 8.891631 2.398549 34 1 0 0.837033 6.467195 4.690612 35 1 0 -0.579592 10.399878 4.437264 36 1 0 3.644138 8.421703 6.691004 37 1 0 0.575962 4.668848 9.384832 38 1 0 -0.017360 5.494960 11.384276 39 1 0 -0.647566 6.444881 13.553978 40 1 0 1.173629 10.179473 12.455477 41 1 0 1.805898 9.213405 10.265675 42 1 0 5.276782 8.258766 4.810336 43 1 0 5.594742 6.525105 5.018737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243143 0.000000 3 F 5.953474 5.290803 0.000000 4 O 2.845748 4.925248 4.201543 0.000000 5 H 3.744248 5.129847 4.312245 0.981520 0.000000 6 N 7.596573 7.046599 4.060065 4.796843 4.075064 7 N 5.585006 6.060421 4.040087 2.739641 1.910062 8 N 5.634138 6.207245 2.976552 2.938640 2.485440 9 N 2.562897 5.663148 5.330226 4.203930 5.167917 10 N 9.352401 11.782894 12.260398 11.749226 12.726657 11 C 6.836852 6.576192 4.511509 4.002035 3.132335 12 C 6.901033 6.797417 3.013337 4.231652 3.727853 13 C 4.671959 6.140822 2.758307 2.414702 2.476512 14 C 3.356646 4.911289 2.959897 1.379209 1.913936 15 C 3.718791 3.692600 2.416279 2.485772 2.959131 16 C 3.616248 2.337382 3.602184 2.807889 3.191626 17 C 4.736449 1.344537 3.988220 4.126592 4.399240 18 C 5.665579 2.402249 3.558983 5.044646 5.344054 19 C 5.851958 3.582187 2.340037 4.856491 5.126544 20 C 5.129608 4.058494 1.353651 3.791210 4.066418 21 C 2.869578 4.873240 3.241226 2.400860 3.215016 22 C 1.743845 5.045226 4.666397 2.908897 3.875516 23 C 1.715031 6.072729 7.061667 4.514348 5.441288 24 C 2.543270 6.206744 6.654327 4.946136 5.920544 25 C 3.989323 7.224281 7.701199 6.400715 7.377528 26 C 4.705945 8.070624 9.034680 7.372544 8.335847 27 C 6.079798 9.156839 10.074792 8.703149 9.672937 28 C 6.767746 9.481673 9.963875 9.170437 10.148174 29 C 6.299427 8.779898 8.778478 8.418295 9.386520 30 C 4.984027 7.641397 7.569153 7.034645 8.002329 31 C 8.197326 10.738557 11.218651 10.596528 11.574140 32 H 7.351807 6.869604 5.485847 4.583910 3.632899 33 H 7.406733 7.254377 2.735851 4.923135 4.572845 34 H 3.017675 2.587304 4.481237 2.440353 2.839836 35 H 6.313053 2.662673 4.490376 6.026129 6.370774 36 H 3.734070 5.618586 3.033862 3.327350 4.060818 37 H 2.444776 6.687323 8.098555 5.282319 6.154100 38 H 4.431794 8.054500 9.373160 7.234159 8.165292 39 H 6.775813 9.898936 11.087530 9.497669 10.454932 40 H 7.123166 9.272917 8.919016 9.030475 9.980810 41 H 4.918316 7.248965 6.647735 6.580809 7.521119 42 H 5.268358 6.497233 2.224434 3.351889 3.512467 43 H 4.667092 6.968245 3.799080 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630794 6.149634 0.000000 10 N 15.700085 14.237175 13.664697 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432671 12 C 1.321201 2.197963 1.339657 7.201548 14.603330 13 C 3.608974 2.433222 1.453643 4.891511 12.322252 14 C 4.483401 2.890712 2.442641 3.774996 11.368306 15 C 4.966187 3.797462 3.315753 3.605318 10.973546 16 C 5.589391 4.292455 4.233198 4.026373 11.131543 17 C 6.173276 5.240929 5.159064 4.839127 11.392885 18 C 6.439093 5.905145 5.525941 5.125029 11.274176 19 C 5.693682 5.403458 4.756962 5.071836 11.464030 20 C 4.805054 4.318278 3.555082 4.523869 11.465664 21 C 5.794075 4.354066 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187360 7.247057 7.169026 2.303136 7.766413 24 C 9.310730 7.570252 7.251710 1.377638 6.860399 25 C 10.641959 8.983432 8.579004 2.458567 5.385952 26 C 11.818001 10.044655 9.751688 3.743064 4.826412 27 C 13.053036 11.344687 10.983420 4.878416 3.505829 28 C 13.233964 11.694336 11.182571 5.072164 2.591219 29 C 12.203709 10.805766 10.184396 4.219818 3.506383 30 C 10.876507 9.433838 8.845782 2.835659 4.827577 31 C 14.593095 13.098938 12.550474 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197469 33 H 2.149049 3.226985 2.129020 7.346407 14.521539 34 H 5.902275 4.281495 4.497592 4.105174 11.208116 35 H 7.472410 6.986921 6.609103 5.580793 11.050944 36 H 6.048108 4.897399 4.045268 2.565996 9.703485 37 H 10.040379 8.016915 8.055384 3.346183 7.734631 38 H 11.857684 9.960250 9.809184 4.102894 5.626936 39 H 13.960909 12.182274 11.890205 5.843238 3.488146 40 H 12.523117 11.279115 10.552425 4.848434 3.489157 41 H 10.101781 8.806672 8.111389 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953964 12.122426 43 H 4.151282 2.777997 2.083207 5.076884 12.376303 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722387 4.145093 2.695378 1.567214 0.000000 16 C 5.119111 5.058554 3.898469 2.589745 1.478807 17 C 5.840234 5.742624 4.984929 3.820047 2.449963 18 C 6.404631 5.876222 5.301486 4.368021 2.816774 19 C 5.879501 4.964881 4.502339 3.883116 2.436574 20 C 4.945183 3.923185 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177549 3.870907 2.617309 2.687448 23 C 8.502749 8.397951 6.064490 4.789599 4.902267 24 C 8.809126 8.383291 6.024070 4.833442 4.741539 25 C 10.211660 9.655733 7.300482 6.185180 5.973822 26 C 11.292597 10.882776 8.498276 7.339366 7.182946 27 C 12.585344 12.073090 9.696007 8.585194 8.356611 28 C 12.903629 12.176253 9.858050 8.844191 8.509100 29 C 11.978362 11.100994 8.854007 7.920747 7.523684 30 C 10.614373 9.797954 7.527557 6.552802 6.198329 31 C 14.300184 13.511609 11.214416 10.236630 9.864620 32 H 1.080583 3.137030 4.464560 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054567 4.431671 34 H 5.195886 5.483388 4.174777 2.766821 2.218763 35 H 7.461602 6.923771 6.344806 5.376467 3.812834 36 H 5.974546 4.904120 2.751063 2.175347 2.208846 37 H 9.267811 9.315378 7.002116 5.728811 5.881809 38 H 11.217757 11.003841 8.617463 7.404305 7.351762 39 H 13.433024 13.014270 10.619989 9.482266 9.289101 40 H 12.408876 11.374629 9.222732 8.393189 7.925127 41 H 9.943201 8.982207 6.796785 5.918969 5.502735 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892870 3.180836 1.092735 2.117184 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639136 3.742177 4.081580 3.659907 2.647774 22 C 3.118970 4.178468 4.709155 4.631648 3.880468 23 C 4.785139 5.668904 6.416720 6.694775 6.158036 24 C 4.863330 5.629864 6.078400 6.235096 5.775632 25 C 6.109170 6.702020 6.964790 7.140320 6.829953 26 C 7.157725 7.722992 8.095752 8.395611 8.120365 27 C 8.362846 8.826880 9.067032 9.361616 9.176841 28 C 8.660546 9.039454 9.057605 9.245003 9.132640 29 C 7.824183 8.191459 8.068127 8.127094 8.012991 30 C 6.522418 6.990634 6.963849 6.999211 6.783727 31 C 10.020203 10.327488 10.262296 10.451582 10.408374 32 H 5.667116 6.319748 7.009585 6.635764 5.801748 33 H 5.513831 6.104631 5.988967 4.901059 3.914421 34 H 1.081342 2.107931 3.395056 3.852323 3.427163 35 H 3.307281 2.182487 1.088618 2.160071 3.324148 36 H 3.478053 4.396282 4.401358 3.723677 2.718978 37 H 5.620593 6.454104 7.289134 7.668449 7.171265 38 H 7.193207 7.819344 8.373732 8.754149 8.428572 39 H 9.210407 9.666848 9.977746 10.339409 10.163876 40 H 8.327896 8.616948 8.316891 8.281119 8.233460 41 H 5.995854 6.453216 6.283449 6.169611 5.937926 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871120 6.284428 5.534262 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332616 7.343034 9.050654 9.479271 10.912341 33 H 5.011421 6.459032 8.787384 8.609846 9.786633 34 H 2.953470 3.075185 4.323906 4.700251 6.035569 35 H 4.926036 5.369086 6.841652 6.420016 7.126927 36 H 1.084759 2.125342 4.475127 3.907336 4.938958 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148674 6.475677 6.206991 7.351032 43 H 3.057452 4.072792 6.035224 6.085974 7.359046 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248399 13.644703 12.777361 11.402824 33 H 11.074521 12.194873 12.175693 11.024126 9.776403 34 H 6.941801 8.218910 8.687063 7.990328 6.669822 35 H 8.193580 9.051986 8.975108 8.017491 7.039198 36 H 6.269775 7.328694 7.303777 6.204588 4.915542 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631294 9.739445 9.746836 8.640132 7.374327 43 H 8.484733 9.690221 9.914065 8.977483 7.664014 31 32 33 34 35 31 C 0.000000 32 H 15.055512 0.000000 33 H 13.462517 4.166214 0.000000 34 H 10.077530 5.610823 6.084716 0.000000 35 H 10.094181 8.033221 6.981916 4.187722 0.000000 36 H 8.617827 6.902242 4.883701 3.962514 5.180002 37 H 6.628636 9.736494 9.759991 5.033678 7.658880 38 H 4.579181 11.773218 11.295931 6.817651 8.522635 39 H 2.673493 14.053231 13.177068 8.986867 9.937861 40 H 2.673744 13.256426 11.197341 8.613212 8.210609 41 H 4.593721 10.783832 8.886292 6.289809 6.408483 42 H 11.049272 5.198523 2.576441 4.789096 6.246653 43 H 11.269288 4.796671 3.546156 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633189 2.243272 0.000000 39 H 8.332283 4.693942 2.450941 0.000000 40 H 6.513241 6.336644 4.950816 4.297747 0.000000 41 H 4.096851 4.789742 4.289799 4.949459 2.475536 42 H 2.495794 7.477382 8.881624 10.716312 8.886684 43 H 3.193496 6.906275 8.548507 10.574648 9.391791 41 42 43 41 H 0.000000 42 H 6.535985 0.000000 43 H 7.008042 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200906 0.0637570 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3191737449 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000018 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 99. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 99. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2844 2667. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000944 0.000000079 -0.000000467 2 9 0.000000567 0.000001926 -0.000000438 3 9 0.000001483 -0.000000086 0.000000586 4 8 -0.000000440 0.000000002 -0.000000208 5 1 -0.000000414 0.000000018 -0.000000222 6 7 0.000000834 -0.000000204 0.000000488 7 7 -0.000000027 -0.000000221 0.000000043 8 7 0.000000409 -0.000000426 0.000000392 9 7 -0.000000345 -0.000000247 -0.000000163 10 7 -0.000000646 -0.000000519 -0.000000185 11 6 0.000000324 0.000000061 0.000000152 12 6 0.000000981 -0.000000538 0.000000508 13 6 0.000000227 -0.000000716 0.000000451 14 6 -0.000000089 -0.000000263 0.000000084 15 6 0.000000507 0.000000214 0.000000084 16 6 0.000000306 0.000000912 -0.000000220 17 6 0.000000946 0.000001431 -0.000000166 18 6 0.000001345 0.000001219 0.000000204 19 6 0.000001291 0.000000908 0.000000358 20 6 0.000001077 0.000000183 0.000000424 21 6 0.000000131 -0.000000296 0.000000197 22 6 -0.000000329 -0.000000082 -0.000000071 23 6 -0.000001119 0.000000048 -0.000000570 24 6 -0.000000744 -0.000000056 -0.000000267 25 6 -0.000000699 -0.000000178 -0.000000232 26 6 -0.000001177 -0.000000076 -0.000000479 27 6 -0.000001138 -0.000000026 -0.000000424 28 6 -0.000000712 -0.000000339 -0.000000111 29 6 -0.000000265 -0.000000513 0.000000173 30 6 -0.000000215 -0.000000405 0.000000067 31 6 -0.000000567 -0.000000472 -0.000000175 32 1 0.000000147 0.000000285 -0.000000021 33 1 0.000001253 -0.000000719 0.000000842 34 1 -0.000000097 0.000001016 -0.000000422 35 1 0.000001612 0.000001569 0.000000095 36 1 0.000000397 -0.000000574 0.000000391 37 1 -0.000001607 0.000000168 -0.000000774 38 1 -0.000001568 0.000000052 -0.000000737 39 1 -0.000001524 -0.000000068 -0.000000677 40 1 0.000000175 -0.000000630 0.000000302 41 1 0.000000150 -0.000000470 0.000000232 42 1 0.000000612 -0.000000882 0.000000614 43 1 -0.000000106 -0.000001083 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 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 0.000000279 RMS 0.000000065 Search for a local minimum. Step number 163 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 2.59D-11 DEPred=-9.78D-12 R=-2.65D+00 Trust test=-2.65D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.00491880D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59087 0.40913 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 -0.00000 0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 -0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 0.00000 1.86981 A3 1.79676 0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10300 A31 2.10047 -0.00000 -0.00000 0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 0.00000 -0.00000 0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 -0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 -0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 -0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18530 D23 2.25164 0.00000 0.00000 0.00001 0.00001 2.25165 D24 0.09529 0.00000 0.00000 0.00001 0.00001 0.09529 D25 -1.97488 0.00000 0.00000 0.00001 0.00001 -1.97487 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03862 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 0.00000 0.00001 2.45077 D42 -0.07442 -0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 -0.00000 -0.00001 0.10018 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36107 0.00000 -0.00000 -0.00000 -0.00001 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31373 -0.00000 -0.00000 -0.00000 -0.00000 2.31373 D62 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 -0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09335 0.00000 0.00001 0.00003 0.00003 -0.09331 D76 3.02132 0.00000 0.00001 0.00002 0.00003 3.02135 D77 1.24513 0.00000 0.00001 0.00002 0.00003 1.24516 D78 -1.92339 0.00000 0.00001 0.00002 0.00003 -1.92336 D79 -2.68967 0.00000 0.00001 0.00002 0.00003 -2.68964 D80 0.42500 0.00000 0.00001 0.00002 0.00003 0.42502 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13929 -0.00000 -0.00000 -0.00002 -0.00002 -3.13931 D86 0.00230 0.00000 -0.00000 -0.00002 -0.00002 0.00227 D87 0.00176 0.00000 -0.00000 -0.00002 -0.00002 0.00174 D88 -3.13984 0.00000 -0.00000 -0.00002 -0.00002 -3.13986 D89 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D95 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000030 0.000004 NO Predicted change in Energy=-2.993851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728881 5.277917 7.316797 2 9 0 -1.125669 7.880329 3.771410 3 9 0 3.832371 9.717968 3.954473 4 8 0 3.138746 5.678174 4.877464 5 1 0 3.377160 5.429821 3.958300 6 7 0 5.322725 7.403092 0.970469 7 7 0 4.498308 5.999975 2.520844 8 7 0 4.998401 7.112425 3.111052 9 7 0 2.015995 7.547901 8.471431 10 7 0 -0.444596 9.372478 15.439480 11 6 0 4.713121 6.224594 1.238913 12 6 0 5.480122 7.934850 2.169648 13 6 0 4.933351 7.261389 4.555578 14 6 0 3.529283 6.988479 5.058570 15 6 0 2.380156 8.045000 4.919178 16 6 0 1.043551 7.521100 4.564374 17 6 0 0.089437 8.349174 4.105296 18 6 0 0.282148 9.779906 4.196213 19 6 0 1.557732 10.217355 4.183389 20 6 0 2.589049 9.396521 4.382482 21 6 0 3.037559 7.616455 6.290602 22 6 0 2.288310 6.928969 7.362209 23 6 0 1.086646 5.483337 8.893714 24 6 0 1.331620 6.744124 9.356563 25 6 0 0.942205 7.293463 10.668426 26 6 0 0.248440 6.521600 11.607190 27 6 0 -0.110375 7.050907 12.833825 28 6 0 0.222748 8.373323 13.143667 29 6 0 0.915607 9.154607 12.215026 30 6 0 1.269307 8.614592 10.990475 31 6 0 -0.146589 8.926244 14.413873 32 1 0 4.420035 5.514110 0.479326 33 1 0 5.925480 8.891628 2.398531 34 1 0 0.837037 6.467197 4.690642 35 1 0 -0.579580 10.399886 4.437330 36 1 0 3.644171 8.421689 6.691006 37 1 0 0.576022 4.668825 9.384853 38 1 0 -0.017376 5.494966 11.384263 39 1 0 -0.647610 6.444898 13.553951 40 1 0 1.173616 10.179478 12.455463 41 1 0 1.805914 9.213399 10.265675 42 1 0 5.276791 8.258758 4.810321 43 1 0 5.594751 6.525096 5.018711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243165 0.000000 3 F 5.953482 5.290803 0.000000 4 O 2.845746 4.925250 4.201543 0.000000 5 H 3.744249 5.129853 4.312243 0.981520 0.000000 6 N 7.596575 7.046617 4.060060 4.796844 4.075065 7 N 5.585004 6.060427 4.040079 2.739640 1.910061 8 N 5.634135 6.207252 2.976549 2.938640 2.485439 9 N 2.562897 5.663105 5.330226 4.203932 5.167918 10 N 9.352401 11.782793 12.260391 11.749230 12.726659 11 C 6.836853 6.576205 4.511502 4.002035 3.132335 12 C 6.901032 6.797432 3.013336 4.231654 3.727854 13 C 4.671950 6.140825 2.758308 2.414702 2.476512 14 C 3.356644 4.911289 2.959899 1.379209 1.913936 15 C 3.718802 3.692601 2.416279 2.485773 2.959133 16 C 3.616266 2.337382 3.602184 2.807890 3.191630 17 C 4.736468 1.344537 3.988220 4.126593 4.399244 18 C 5.665597 2.402249 3.558983 5.044647 5.344057 19 C 5.851973 3.582187 2.340037 4.856492 5.126545 20 C 5.129619 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873236 3.241231 2.400861 3.215017 22 C 1.743846 5.045213 4.666401 2.908898 3.875517 23 C 1.715031 6.072718 7.061671 4.514348 5.441289 24 C 2.543270 6.206704 6.654328 4.946138 5.920546 25 C 3.989323 7.224219 7.701197 6.400718 7.377530 26 C 4.705945 8.070549 9.034677 7.372547 8.335849 27 C 6.079799 9.156753 10.074788 8.703152 9.672939 28 C 6.767746 9.481586 9.963871 9.170441 10.148176 29 C 6.299427 8.779820 8.778475 8.418299 9.386522 30 C 4.984027 7.641332 7.569152 7.034648 8.002331 31 C 8.197326 10.738461 11.218645 10.596532 11.574143 32 H 7.351810 6.869617 5.485838 4.583910 3.632899 33 H 7.406733 7.254393 2.735854 4.923137 4.572846 34 H 3.017691 2.587305 4.481237 2.440353 2.839841 35 H 6.313073 2.662673 4.490376 6.026129 6.370778 36 H 3.734066 5.618584 3.033870 3.327350 4.060819 37 H 2.444776 6.687320 8.098560 5.282319 6.154101 38 H 4.431794 8.054428 9.373157 7.234162 8.165295 39 H 6.775813 9.898844 11.087524 9.497673 10.454935 40 H 7.123166 9.272840 8.919013 9.030478 9.980812 41 H 4.918316 7.248913 6.647735 6.580811 7.521120 42 H 5.268350 6.497234 2.224437 3.351889 3.512467 43 H 4.667077 6.968247 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630795 6.149637 0.000000 10 N 15.700087 14.237178 13.664706 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432670 12 C 1.321201 2.197962 1.339657 7.201553 14.603338 13 C 3.608974 2.433222 1.453643 4.891519 12.322270 14 C 4.483403 2.890710 2.442641 3.774998 11.368309 15 C 4.966191 3.797461 3.315754 3.605305 10.973522 16 C 5.589401 4.292457 4.233202 4.026345 11.131491 17 C 6.173290 5.240933 5.159069 4.839090 11.392807 18 C 6.439106 5.905146 5.525945 5.124994 11.274095 19 C 5.693690 5.403457 4.756963 5.071813 11.463974 20 C 4.805057 4.318275 3.555082 4.523857 11.465635 21 C 5.794076 4.354065 3.769415 2.409212 9.945400 22 C 7.091319 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247057 7.169026 2.303136 7.766413 24 C 9.310732 7.570253 7.251713 1.377638 6.860398 25 C 10.641961 8.983434 8.579009 2.458567 5.385952 26 C 11.818004 10.044658 9.751695 3.743064 4.826412 27 C 13.053038 11.344691 10.983428 4.878416 3.505829 28 C 13.233966 11.694339 11.182579 5.072164 2.591219 29 C 12.203710 10.805768 10.184403 4.219818 3.506383 30 C 10.876509 9.433840 8.845788 2.835659 4.827576 31 C 14.593097 13.098942 12.550483 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197464 33 H 2.149049 3.226985 2.129020 7.346412 14.521550 34 H 5.902286 4.281499 4.497596 4.105146 11.208066 35 H 7.472423 6.986923 6.609106 5.580752 11.050841 36 H 6.048109 4.897397 4.045266 2.566003 9.703495 37 H 10.040381 8.016914 8.055382 3.346183 7.734631 38 H 11.857686 9.960253 9.809190 4.102894 5.626935 39 H 13.960911 12.182278 11.890213 5.843237 3.488146 40 H 12.523119 11.279117 10.552431 4.848434 3.489157 41 H 10.101783 8.806673 8.111393 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953971 12.122445 43 H 4.151281 2.777999 2.083207 5.076898 12.376337 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612099 1.516208 0.000000 15 C 4.722388 4.145097 2.695377 1.567214 0.000000 16 C 5.119117 5.058563 3.898470 2.589744 1.478807 17 C 5.840243 5.742637 4.984930 3.820047 2.449963 18 C 6.404638 5.876234 5.301487 4.368021 2.816774 19 C 5.879503 4.964889 4.502340 3.883116 2.436573 20 C 4.945182 3.923190 3.175611 2.672040 1.469110 21 C 5.501304 4.801015 2.594303 1.467668 1.580074 22 C 6.623489 6.177552 3.870907 2.617309 2.687445 23 C 8.502750 8.397952 6.064489 4.789598 4.902267 24 C 8.809126 8.383295 6.024075 4.833443 4.741529 25 C 10.211660 9.655738 7.300492 6.185181 5.973807 26 C 11.292597 10.882782 8.498288 7.339368 7.182929 27 C 12.585344 12.073097 9.696022 8.585196 8.356591 28 C 12.903629 12.176260 9.858065 8.844193 8.509079 29 C 11.978361 11.101000 8.854021 7.920749 7.523665 30 C 10.614373 9.797959 7.527568 6.552804 6.198312 31 C 14.300184 13.511616 11.214433 10.236633 9.864597 32 H 1.080583 3.137030 4.464561 4.892512 5.502617 33 H 3.150809 1.079886 2.880078 4.054570 4.431677 34 H 5.195894 5.483398 4.174778 2.766820 2.218762 35 H 7.461609 6.923783 6.344805 5.376466 3.812834 36 H 5.974545 4.904121 2.751060 2.175347 2.208846 37 H 9.267812 9.315379 7.002114 5.728810 5.881812 38 H 11.217758 11.003847 8.617476 7.404307 7.351746 39 H 13.433024 13.014277 10.620005 9.482268 9.289080 40 H 12.408875 11.374635 9.222745 8.393191 7.925107 41 H 9.943200 8.982212 6.796794 5.918970 5.502721 42 H 4.148554 2.668222 1.085169 2.174632 2.906551 43 H 3.892871 3.180834 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639133 3.742174 4.081578 3.659906 2.647776 22 C 3.118962 4.178457 4.709146 4.631643 3.880467 23 C 4.785135 5.668897 6.416716 6.694774 6.158038 24 C 4.863306 5.629832 6.078370 6.235078 5.775623 25 C 6.109135 6.701971 6.964741 7.140288 6.829937 26 C 7.157685 7.722934 8.095695 8.395574 8.120346 27 C 8.362801 8.826814 9.066965 9.361571 9.176818 28 C 8.660500 9.039386 9.057535 9.244956 9.132616 29 C 7.824141 8.191398 8.068063 8.127050 8.012969 30 C 6.522382 6.990582 6.963795 6.999176 6.783709 31 C 10.020154 10.327414 10.262219 10.451530 10.408347 32 H 5.667122 6.319756 7.009591 6.635765 5.801745 33 H 5.513842 6.104645 5.988981 4.901070 3.914428 34 H 1.081342 2.107931 3.395056 3.852323 3.427162 35 H 3.307281 2.182487 1.088618 2.160071 3.324148 36 H 3.478052 4.396280 4.401357 3.723679 2.718982 37 H 5.620593 6.454103 7.289135 7.668452 7.171269 38 H 7.193168 7.819288 8.373679 8.754114 8.428554 39 H 9.210360 9.666778 9.977675 10.339362 10.163852 40 H 8.327855 8.616887 8.316825 8.281074 8.233437 41 H 5.995824 6.453173 6.283404 6.169580 5.937911 42 H 4.304062 5.235826 5.257136 4.249770 2.949832 43 H 4.681011 5.871122 6.284429 5.534262 4.205248 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102786 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343034 9.050654 9.479271 10.912339 33 H 5.011424 6.459035 8.787386 8.609851 9.786640 34 H 2.953466 3.075174 4.323898 4.700225 6.035534 35 H 4.926033 5.369075 6.841646 6.419980 7.126868 36 H 1.084759 2.125343 4.475127 3.907340 4.938966 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760063 4.148674 6.475676 6.206997 7.351043 43 H 3.057450 4.072794 6.035223 6.085985 7.359066 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926717 13.248396 13.644700 12.777358 11.402821 33 H 11.074529 12.194882 12.175702 11.024135 9.776410 34 H 6.941760 8.218864 8.687018 7.990287 6.669787 35 H 8.193510 9.051903 8.975020 8.017410 7.039131 36 H 6.269783 7.328703 7.303787 6.204597 4.915550 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631307 9.739460 9.746853 8.640147 7.374338 43 H 8.484757 9.690250 9.914094 8.977509 7.664035 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462528 4.166214 0.000000 34 H 10.077482 5.610832 6.084725 0.000000 35 H 10.094083 8.033228 6.981930 4.187721 0.000000 36 H 8.617837 6.902242 4.883703 3.962510 5.179999 37 H 6.628637 9.736495 9.759992 5.033675 7.658881 38 H 4.579181 11.773216 11.295938 6.817610 8.522569 39 H 2.673493 14.053227 13.177078 8.986819 9.937773 40 H 2.673744 13.256422 11.197350 8.613173 8.210525 41 H 4.593721 10.783830 8.886299 6.289780 6.408427 42 H 11.049290 5.198523 2.576441 4.789095 6.246650 43 H 11.269320 4.796672 3.546152 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633196 2.243272 0.000000 39 H 8.332293 4.693942 2.450941 0.000000 40 H 6.513250 6.336644 4.950816 4.297747 0.000000 41 H 4.096859 4.789743 4.289799 4.949459 2.475536 42 H 2.495791 7.477379 8.881637 10.716328 8.886699 43 H 3.193493 6.906271 8.548531 10.574678 9.391817 41 42 43 41 H 0.000000 42 H 6.535994 0.000000 43 H 7.008059 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200918 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3199663269 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000042 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1789. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2020 744. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001054 0.000000131 -0.000000522 2 9 0.000000585 0.000001926 -0.000000483 3 9 0.000001465 -0.000000117 0.000000622 4 8 -0.000000476 -0.000000072 -0.000000202 5 1 -0.000000445 0.000000060 -0.000000210 6 7 0.000000865 -0.000000215 0.000000491 7 7 0.000000026 -0.000000179 0.000000070 8 7 0.000000460 -0.000000466 0.000000391 9 7 -0.000000202 -0.000000227 0.000000031 10 7 -0.000000631 -0.000000463 0.000000039 11 6 0.000000344 -0.000000002 0.000000129 12 6 0.000000856 -0.000000447 0.000000538 13 6 0.000000209 -0.000000714 0.000000353 14 6 0.000000132 -0.000000059 0.000000163 15 6 0.000000375 0.000000042 0.000000087 16 6 0.000000384 0.000000916 -0.000000179 17 6 0.000000813 0.000001388 -0.000000166 18 6 0.000001296 0.000001284 0.000000109 19 6 0.000001411 0.000000871 0.000000350 20 6 0.000001161 0.000000222 0.000000523 21 6 0.000000072 -0.000000253 0.000000137 22 6 -0.000000330 -0.000000168 -0.000000142 23 6 -0.000001219 0.000000084 -0.000000575 24 6 -0.000000721 -0.000000098 -0.000000294 25 6 -0.000000724 -0.000000193 -0.000000250 26 6 -0.000001180 -0.000000086 -0.000000506 27 6 -0.000001161 -0.000000152 -0.000000442 28 6 -0.000000659 -0.000000344 -0.000000131 29 6 -0.000000199 -0.000000460 0.000000107 30 6 -0.000000235 -0.000000382 0.000000039 31 6 -0.000000610 -0.000000492 -0.000000275 32 1 0.000000168 0.000000247 -0.000000017 33 1 0.000001257 -0.000000725 0.000000848 34 1 -0.000000107 0.000000993 -0.000000428 35 1 0.000001577 0.000001562 0.000000069 36 1 0.000000362 -0.000000549 0.000000381 37 1 -0.000001591 0.000000199 -0.000000790 38 1 -0.000001559 0.000000073 -0.000000729 39 1 -0.000001510 -0.000000071 -0.000000656 40 1 0.000000191 -0.000000625 0.000000320 41 1 0.000000134 -0.000000476 0.000000240 42 1 0.000000618 -0.000000893 0.000000623 43 1 -0.000000149 -0.000001072 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 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 0.000000144 RMS 0.000000027 Search for a local minimum. Step number 164 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 0.00D+00 DEPred=-2.99D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.26986469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.46037185D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 -0.00000 -0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10300 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 -0.00001 -0.00001 3.13973 D5 -0.81310 -0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00001 -0.00001 -0.87137 D21 -3.02772 -0.00000 0.00000 -0.00001 -0.00001 -3.02773 D22 1.18530 -0.00000 0.00000 -0.00001 -0.00001 1.18529 D23 2.25165 -0.00000 0.00000 -0.00001 -0.00001 2.25164 D24 0.09529 -0.00000 0.00000 -0.00001 -0.00001 0.09529 D25 -1.97487 -0.00000 0.00000 -0.00001 -0.00001 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 0.00000 0.00000 -0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85794 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00001 -0.00001 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00001 -0.00001 -0.07443 D43 0.10018 0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 0.00000 0.00000 0.00000 -2.56587 D61 2.31373 -0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09331 -0.00000 0.00000 -0.00002 -0.00002 -0.09334 D76 3.02135 -0.00000 0.00000 -0.00002 -0.00002 3.02133 D77 1.24516 -0.00000 0.00000 -0.00002 -0.00002 1.24514 D78 -1.92336 -0.00000 0.00000 -0.00002 -0.00002 -1.92338 D79 -2.68964 -0.00000 0.00000 -0.00002 -0.00002 -2.68966 D80 0.42502 -0.00000 0.00000 -0.00002 -0.00002 0.42500 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 -0.00000 0.00000 0.00001 0.00001 3.14029 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13931 0.00000 0.00000 0.00006 0.00006 -3.13925 D86 0.00227 0.00000 0.00000 0.00006 0.00006 0.00234 D87 0.00174 0.00000 0.00000 0.00007 0.00007 0.00180 D88 -3.13986 0.00000 0.00000 0.00007 0.00007 -3.13980 D89 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 -0.00000 0.00000 0.00001 0.00001 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00001 0.00001 -3.14106 D93 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00005 D95 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00001 -0.00001 3.14098 D100 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000194 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.011665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728830 5.277931 7.316779 2 9 0 -1.125661 7.880348 3.771371 3 9 0 3.832385 9.717970 3.954489 4 8 0 3.138734 5.678174 4.877464 5 1 0 3.377153 5.429819 3.958302 6 7 0 5.322737 7.403085 0.970481 7 7 0 4.498317 5.999967 2.520853 8 7 0 4.998405 7.112417 3.111063 9 7 0 2.015990 7.547900 8.471432 10 7 0 -0.444565 9.372467 15.439497 11 6 0 4.713133 6.224586 1.238923 12 6 0 5.480128 7.934844 2.169661 13 6 0 4.933348 7.261381 4.555588 14 6 0 3.529276 6.988478 5.058572 15 6 0 2.380154 8.045003 4.919171 16 6 0 1.043550 7.521108 4.564354 17 6 0 0.089444 8.349188 4.105269 18 6 0 0.282159 9.779919 4.196191 19 6 0 1.557745 10.217365 4.183381 20 6 0 2.589056 9.396525 4.382482 21 6 0 3.037546 7.616456 6.290601 22 6 0 2.288289 6.928973 7.362204 23 6 0 1.086604 5.483349 8.893700 24 6 0 1.331604 6.744126 9.356560 25 6 0 0.942202 7.293462 10.668428 26 6 0 0.248492 6.521580 11.607217 27 6 0 -0.110315 7.050885 12.833856 28 6 0 0.222763 8.373317 13.143677 29 6 0 0.915570 9.154618 12.215013 30 6 0 1.269261 8.614606 10.990458 31 6 0 -0.146565 8.926235 14.413887 32 1 0 4.420051 5.514101 0.479335 33 1 0 5.925483 8.891622 2.398546 34 1 0 0.837031 6.467207 4.690617 35 1 0 -0.579569 10.399901 4.437301 36 1 0 3.644156 8.421689 6.691008 37 1 0 0.575963 4.668843 9.384831 38 1 0 -0.017285 5.494931 11.384309 39 1 0 -0.647507 6.444860 13.554002 40 1 0 1.173545 10.179501 12.455434 41 1 0 1.805829 9.213427 10.265640 42 1 0 5.276792 8.258749 4.810334 43 1 0 5.594742 6.525084 5.018724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243149 0.000000 3 F 5.953476 5.290804 0.000000 4 O 2.845748 4.925249 4.201545 0.000000 5 H 3.744250 5.129851 4.312248 0.981520 0.000000 6 N 7.596574 7.046601 4.060067 4.796842 4.075064 7 N 5.585007 6.060425 4.040090 2.739641 1.910062 8 N 5.634138 6.207246 2.976554 2.938639 2.485439 9 N 2.562897 5.663132 5.330222 4.203931 5.167917 10 N 9.352401 11.782847 12.260386 11.749228 12.726658 11 C 6.836853 6.576196 4.511513 4.002034 3.132335 12 C 6.901032 6.797418 3.013338 4.231652 3.727853 13 C 4.671957 6.140823 2.758309 2.414702 2.476512 14 C 3.356647 4.911289 2.959898 1.379210 1.913936 15 C 3.718795 3.692600 2.416278 2.485772 2.959132 16 C 3.616254 2.337382 3.602184 2.807889 3.191628 17 C 4.736454 1.344537 3.988221 4.126593 4.399244 18 C 5.665582 2.402249 3.558983 5.044647 5.344057 19 C 5.851962 3.582188 2.340037 4.856493 5.126548 20 C 5.129611 4.058494 1.353651 3.791211 4.066421 21 C 2.869578 4.873238 3.241226 2.400860 3.215016 22 C 1.743846 5.045221 4.666396 2.908898 3.875517 23 C 1.715030 6.072724 7.061666 4.514349 5.441289 24 C 2.543270 6.206730 6.654323 4.946137 5.920546 25 C 3.989324 7.224258 7.701193 6.400717 7.377530 26 C 4.705945 8.070628 9.034680 7.372544 8.335848 27 C 6.079799 9.156832 10.074789 8.703150 9.672938 28 C 6.767746 9.481635 9.963866 9.170439 10.148175 29 C 6.299428 8.779834 8.778463 8.418298 9.386521 30 C 4.984027 7.641336 7.569140 7.034647 8.002330 31 C 8.197327 10.738513 11.218640 10.596530 11.574142 32 H 7.351809 6.869610 5.485851 4.583910 3.632899 33 H 7.406732 7.254375 2.735849 4.923134 4.572844 34 H 3.017683 2.587304 4.481237 2.440352 2.839837 35 H 6.313056 2.662673 4.490376 6.026129 6.370777 36 H 3.734070 5.618584 3.033860 3.327350 4.060819 37 H 2.444776 6.687318 8.098554 5.282320 6.154101 38 H 4.431795 8.054535 9.373165 7.234159 8.165293 39 H 6.775813 9.898946 11.087530 9.497670 10.454934 40 H 7.123167 9.272832 8.918996 9.030478 9.980812 41 H 4.918316 7.248880 6.647715 6.580812 7.521120 42 H 5.268356 6.497233 2.224434 3.351889 3.512467 43 H 4.667089 6.968245 3.799081 2.601765 2.691059 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198768 6.630795 6.149634 0.000000 10 N 15.700084 14.237177 13.664700 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339656 7.201548 14.603331 13 C 3.608974 2.433222 1.453643 4.891513 12.322260 14 C 4.483401 2.890712 2.442641 3.774997 11.368307 15 C 4.966185 3.797462 3.315752 3.605314 10.973535 16 C 5.589390 4.292456 4.233197 4.026365 11.131520 17 C 6.173278 5.240933 5.159064 4.839113 11.392848 18 C 6.439096 5.905148 5.525942 5.125013 11.274133 19 C 5.693685 5.403462 4.756964 5.071825 11.463998 20 C 4.805055 4.318280 3.555083 4.523863 11.465645 21 C 5.794074 4.354066 3.769415 2.409212 9.945399 22 C 7.091316 5.402403 5.044857 1.299078 8.870277 23 C 9.187360 7.247058 7.169026 2.303136 7.766413 24 C 9.310729 7.570254 7.251710 1.377638 6.860399 25 C 10.641958 8.983433 8.579006 2.458567 5.385952 26 C 11.818001 10.044656 9.751687 3.743064 4.826412 27 C 13.053036 11.344688 10.983420 4.878416 3.505828 28 C 13.233963 11.694338 11.182574 5.072164 2.591219 29 C 12.203707 10.805769 10.184401 4.219818 3.506383 30 C 10.876506 9.433841 8.845788 2.835659 4.827577 31 C 14.593094 13.098940 12.550477 6.472188 1.157498 32 H 2.150424 2.099996 3.132905 8.590079 16.197466 33 H 2.149049 3.226985 2.129019 7.346406 14.521540 34 H 5.902273 4.281495 4.497590 4.105168 11.208098 35 H 7.472413 6.986925 6.609104 5.580775 11.050890 36 H 6.048108 4.897399 4.045267 2.565997 9.703488 37 H 10.040379 8.016916 8.055384 3.346183 7.734632 38 H 11.857684 9.960250 9.809180 4.102894 5.626935 39 H 13.960909 12.182274 11.890203 5.843237 3.488145 40 H 12.523115 11.279118 10.552432 4.848434 3.489157 41 H 10.101779 8.806676 8.111397 2.457098 5.644321 42 H 3.934303 3.309055 2.068598 4.953966 12.122434 43 H 4.151282 2.777995 2.083207 5.076890 12.376321 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481911 2.538734 0.000000 14 C 4.071212 3.612096 1.516208 0.000000 15 C 4.722386 4.145091 2.695377 1.567214 0.000000 16 C 5.119111 5.058552 3.898469 2.589745 1.478807 17 C 5.840238 5.742624 4.984929 3.820047 2.449962 18 C 6.404635 5.876223 5.301486 4.368021 2.816773 19 C 5.879505 4.964882 4.502340 3.883117 2.436575 20 C 4.945185 3.923185 3.175611 2.672040 1.469110 21 C 5.501304 4.801013 2.594304 1.467668 1.580075 22 C 6.623488 6.177549 3.870907 2.617309 2.687448 23 C 8.502750 8.397950 6.064490 4.789599 4.902267 24 C 8.809126 8.383291 6.024072 4.833443 4.741536 25 C 10.211660 9.655733 7.300486 6.185180 5.973817 26 C 11.292597 10.882775 8.498273 7.339366 7.182950 27 C 12.585344 12.073089 9.696007 8.585194 8.356611 28 C 12.903629 12.176254 9.858056 8.844191 8.509091 29 C 11.978360 11.100996 8.854020 7.920749 7.523667 30 C 10.614372 9.797956 7.527569 6.552803 6.198312 31 C 14.300184 13.511610 11.214424 10.236631 9.864609 32 H 1.080583 3.137030 4.464560 4.892513 5.502616 33 H 3.150809 1.079886 2.880078 4.054566 4.431667 34 H 5.195885 5.483386 4.174776 2.766820 2.218762 35 H 7.461606 6.923772 6.344805 5.376466 3.812834 36 H 5.974546 4.904119 2.751063 2.175347 2.208846 37 H 9.267812 9.315378 7.002117 5.728811 5.881810 38 H 11.217759 11.003838 8.617455 7.404304 7.351775 39 H 13.433024 13.014268 10.619985 9.482265 9.289106 40 H 12.408874 11.374632 9.222749 8.393191 7.925102 41 H 9.943199 8.982211 6.796804 5.918971 5.502708 42 H 4.148554 2.668223 1.085169 2.174632 2.906552 43 H 3.892869 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639136 3.742175 4.081578 3.659906 2.647774 22 C 3.118968 4.178463 4.709149 4.631645 3.880466 23 C 4.785138 5.668900 6.416715 6.694773 6.158035 24 C 4.863323 5.629852 6.078386 6.235087 5.775626 25 C 6.109158 6.702001 6.964767 7.140304 6.829943 26 C 7.157730 7.722996 8.095753 8.395613 8.120366 27 C 8.362845 8.826875 9.067024 9.361610 9.176838 28 C 8.660527 9.039423 9.057570 9.244977 9.132625 29 C 7.824149 8.191407 8.068067 8.127049 8.012965 30 C 6.522384 6.990583 6.963792 6.999169 6.783702 31 C 10.020182 10.327453 10.262256 10.451552 10.408356 32 H 5.667117 6.319753 7.009591 6.635769 5.801750 33 H 5.513828 6.104629 5.988965 4.901057 3.914419 34 H 1.081342 2.107931 3.395055 3.852324 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478052 4.396280 4.401354 3.723675 2.718976 37 H 5.620592 6.454100 7.289129 7.668446 7.171263 38 H 7.193229 7.819373 8.373758 8.754168 8.428584 39 H 9.210415 9.666856 9.977751 10.339413 10.163879 40 H 8.327850 8.616877 8.316810 8.281057 8.233424 41 H 5.995804 6.453143 6.283366 6.169547 5.937888 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534264 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890043 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406202 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228454 32 H 6.332616 7.343034 9.050655 9.479272 10.912341 33 H 5.011420 6.459030 8.787383 8.609845 9.786632 34 H 2.953470 3.075184 4.323907 4.700246 6.035561 35 H 4.926034 5.369079 6.841645 6.419998 7.126900 36 H 1.084759 2.125342 4.475127 3.907337 4.938960 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228562 6.869616 5.064589 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475677 6.206993 7.351036 43 H 3.057452 4.072794 6.035226 6.085979 7.359055 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926721 13.248400 13.644702 12.777358 11.402821 33 H 11.074518 12.194871 12.175693 11.024129 9.776405 34 H 6.941808 8.218911 8.687049 7.990300 6.669794 35 H 8.193580 9.051975 8.975064 8.017417 7.039128 36 H 6.269773 7.328693 7.303780 6.204595 4.915548 37 H 2.911850 4.247455 5.289310 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397453 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631291 9.739444 9.746843 8.640145 7.374339 43 H 8.484730 9.690223 9.914080 8.977509 7.664039 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462518 4.166214 0.000000 34 H 10.077513 5.610823 6.084712 0.000000 35 H 10.094130 8.033227 6.981914 4.187721 0.000000 36 H 8.617830 6.902243 4.883700 3.962513 5.179997 37 H 6.628637 9.736495 9.759990 5.033678 7.658872 38 H 4.579181 11.773223 11.295926 6.817675 8.522664 39 H 2.673493 14.053233 13.177065 8.986876 9.937867 40 H 2.673744 13.256421 11.197345 8.613173 8.210508 41 H 4.593721 10.783827 8.886297 6.289768 6.408383 42 H 11.049279 5.198523 2.576442 4.789095 6.246651 43 H 11.269304 4.796669 3.546156 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633184 2.243273 0.000000 39 H 8.332281 4.693943 2.450941 0.000000 40 H 6.513250 6.336644 4.950816 4.297746 0.000000 41 H 4.096863 4.789743 4.289799 4.949459 2.475536 42 H 2.495794 7.477382 8.881615 10.716307 8.886702 43 H 3.193497 6.906277 8.548493 10.574642 9.391826 41 42 43 41 H 0.000000 42 H 6.536005 0.000000 43 H 7.008079 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200911 0.0637571 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3196181182 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000061 0.000042 -0.000029 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2312. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2529 1754. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000928 0.000000183 -0.000000485 2 9 0.000000647 0.000001985 -0.000000475 3 9 0.000001303 -0.000000160 0.000000671 4 8 -0.000000491 0.000000049 -0.000000058 5 1 -0.000000393 0.000000068 -0.000000290 6 7 0.000000817 -0.000000287 0.000000645 7 7 0.000000001 -0.000000209 0.000000095 8 7 0.000000376 -0.000000516 0.000000378 9 7 -0.000000284 -0.000000205 -0.000000139 10 7 -0.000000690 -0.000000346 0.000000219 11 6 0.000000423 0.000000144 0.000000014 12 6 0.000000902 -0.000000411 0.000000429 13 6 0.000000336 -0.000000720 0.000000431 14 6 0.000000058 -0.000000394 0.000000081 15 6 0.000000512 0.000000449 0.000000301 16 6 0.000000345 0.000000818 -0.000000225 17 6 0.000000740 0.000001374 -0.000000175 18 6 0.000001340 0.000001355 0.000000079 19 6 0.000001546 0.000000530 0.000000468 20 6 0.000001142 0.000000356 0.000000287 21 6 0.000000075 -0.000000163 -0.000000032 22 6 -0.000000363 -0.000000119 -0.000000072 23 6 -0.000001262 -0.000000024 -0.000000476 24 6 -0.000000713 -0.000000165 -0.000000303 25 6 -0.000000738 -0.000000250 -0.000000260 26 6 -0.000001249 -0.000000120 -0.000000360 27 6 -0.000001150 -0.000000256 -0.000000557 28 6 -0.000000620 -0.000000260 -0.000000178 29 6 -0.000000180 -0.000000549 0.000000023 30 6 -0.000000188 -0.000000173 0.000000128 31 6 -0.000000567 -0.000000632 -0.000000438 32 1 0.000000151 0.000000250 0.000000006 33 1 0.000001267 -0.000000731 0.000000821 34 1 -0.000000116 0.000000965 -0.000000384 35 1 0.000001520 0.000001587 0.000000074 36 1 0.000000391 -0.000000640 0.000000389 37 1 -0.000001601 0.000000215 -0.000000784 38 1 -0.000001589 0.000000095 -0.000000739 39 1 -0.000001544 -0.000000075 -0.000000666 40 1 0.000000215 -0.000000598 0.000000322 41 1 0.000000140 -0.000000493 0.000000276 42 1 0.000000608 -0.000000905 0.000000599 43 1 -0.000000190 -0.000001021 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001985 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 0.000000348 RMS 0.000000044 Search for a local minimum. Step number 165 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -3.27D-11 DEPred=-1.01D-11 R= 3.24D+00 Trust test= 3.24D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.59100533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30443 0.69557 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 0.00000 -0.00000 2.03223 A27 2.15126 0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 0.00000 0.00000 2.08083 A30 2.10299 0.00000 0.00000 -0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 -0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00000 2.95563 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 -0.00000 0.00000 0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 0.00000 -0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 -0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 -0.00000 0.00000 1.18529 D23 2.25164 0.00000 0.00001 -0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00001 -0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 0.00001 -0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 0.00000 -0.00000 0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 0.00000 -0.54578 D36 -0.92430 -0.00000 -0.00000 0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 -0.00000 0.00000 -0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07443 0.00000 0.00001 -0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 -0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 -0.00000 -0.00000 0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 0.00000 -0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 -0.00000 0.00000 0.49314 D57 1.19642 -0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 0.00000 -0.00000 2.92332 D67 -2.84763 0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00000 0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 -0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09334 -0.00000 0.00002 -0.00002 -0.00000 -0.09334 D76 3.02133 -0.00000 0.00001 -0.00002 -0.00000 3.02133 D77 1.24514 -0.00000 0.00001 -0.00002 -0.00000 1.24513 D78 -1.92338 0.00000 0.00001 -0.00002 -0.00000 -1.92339 D79 -2.68966 0.00000 0.00002 -0.00002 -0.00000 -2.68967 D80 0.42500 0.00000 0.00001 -0.00002 -0.00000 0.42500 D81 0.00550 0.00000 -0.00000 0.00000 -0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14029 0.00000 -0.00000 -0.00000 -0.00001 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13925 -0.00000 -0.00004 -0.00000 -0.00004 -3.13930 D86 0.00234 -0.00000 -0.00004 -0.00000 -0.00004 0.00229 D87 0.00180 -0.00000 -0.00005 -0.00000 -0.00005 0.00175 D88 -3.13980 -0.00000 -0.00005 -0.00000 -0.00005 -3.13985 D89 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00001 -0.00000 -0.00001 0.00052 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00001 -0.00000 -0.00001 -3.14107 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D99 3.14098 0.00000 0.00000 -0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000156 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.393662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728837 5.277933 7.316783 2 9 0 -1.125664 7.880319 3.771363 3 9 0 3.832369 9.717972 3.954479 4 8 0 3.138743 5.678177 4.877469 5 1 0 3.377162 5.429822 3.958307 6 7 0 5.322741 7.403089 0.970483 7 7 0 4.498322 5.999973 2.520856 8 7 0 4.998407 7.112426 3.111065 9 7 0 2.015987 7.547904 8.471432 10 7 0 -0.444552 9.372463 15.439504 11 6 0 4.713140 6.224590 1.238926 12 6 0 5.480129 7.934852 2.169662 13 6 0 4.933347 7.261393 4.555590 14 6 0 3.529276 6.988483 5.058573 15 6 0 2.380148 8.045001 4.919169 16 6 0 1.043548 7.521096 4.564352 17 6 0 0.089437 8.349167 4.105262 18 6 0 0.282143 9.779900 4.196177 19 6 0 1.557726 10.217353 4.183367 20 6 0 2.589042 9.396521 4.382473 21 6 0 3.037541 7.616462 6.290600 22 6 0 2.288289 6.928977 7.362205 23 6 0 1.086611 5.483351 8.893703 24 6 0 1.331605 6.744130 9.356561 25 6 0 0.942202 7.293465 10.668430 26 6 0 0.248450 6.521598 11.607199 27 6 0 -0.110354 7.050900 12.833839 28 6 0 0.222770 8.373316 13.143681 29 6 0 0.915618 9.154603 12.215036 30 6 0 1.269306 8.614593 10.990480 31 6 0 -0.146555 8.926232 14.413893 32 1 0 4.420060 5.514103 0.479340 33 1 0 5.925482 8.891631 2.398545 34 1 0 0.837035 6.467194 4.690620 35 1 0 -0.579590 10.399878 4.437282 36 1 0 3.644147 8.421699 6.691005 37 1 0 0.575976 4.668842 9.384837 38 1 0 -0.017366 5.494963 11.384273 39 1 0 -0.647579 6.444887 13.553970 40 1 0 1.173628 10.179474 12.455473 41 1 0 1.805905 9.213403 10.265676 42 1 0 5.276785 8.258764 4.810333 43 1 0 5.594745 6.525102 5.018729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243147 0.000000 3 F 5.953476 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744249 5.129847 4.312245 0.981520 0.000000 6 N 7.596575 7.046602 4.060064 4.796843 4.075065 7 N 5.585006 6.060420 4.040085 2.739640 1.910062 8 N 5.634138 6.207246 2.976552 2.938640 2.485440 9 N 2.562897 5.663137 5.330224 4.203931 5.167917 10 N 9.352401 11.782867 12.260393 11.749227 12.726657 11 C 6.836853 6.576192 4.511507 4.002035 3.132336 12 C 6.901034 6.797421 3.013338 4.231653 3.727854 13 C 4.671958 6.140823 2.758308 2.414702 2.476513 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718794 3.692600 2.416279 2.485772 2.959131 16 C 3.616252 2.337382 3.602184 2.807889 3.191626 17 C 4.736453 1.344537 3.988220 4.126592 4.399240 18 C 5.665582 2.402249 3.558983 5.044647 5.344053 19 C 5.851961 3.582187 2.340037 4.856492 5.126544 20 C 5.129610 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873239 3.241227 2.400860 3.215016 22 C 1.743845 5.045223 4.666397 2.908898 3.875517 23 C 1.715031 6.072725 7.061667 4.514349 5.441289 24 C 2.543270 6.206734 6.654325 4.946137 5.920545 25 C 3.989323 7.224265 7.701196 6.400717 7.377529 26 C 4.705945 8.070604 9.034678 7.372545 8.335848 27 C 6.079798 9.156816 10.074789 8.703150 9.672938 28 C 6.767746 9.481650 9.963871 9.170438 10.148174 29 C 6.299427 8.779878 8.778474 8.418296 9.386520 30 C 4.984027 7.641381 7.569150 7.034646 8.002330 31 C 8.197326 10.738531 11.218646 10.596529 11.574141 32 H 7.351808 6.869604 5.485844 4.583910 3.632899 33 H 7.406734 7.254382 2.735854 4.923136 4.572846 34 H 3.017679 2.587304 4.481237 2.440353 2.839836 35 H 6.313056 2.662673 4.490376 6.026129 6.370774 36 H 3.734069 5.618585 3.033862 3.327350 4.060818 37 H 2.444776 6.687321 8.098555 5.282320 6.154101 38 H 4.431794 8.054480 9.373158 7.234161 8.165294 39 H 6.775813 9.898911 11.087526 9.497671 10.454934 40 H 7.123166 9.272898 8.919012 9.030476 9.980811 41 H 4.918316 7.248953 6.647732 6.580809 7.521119 42 H 5.268357 6.497233 2.224435 3.351889 3.512468 43 H 4.667090 6.968245 3.799080 2.601765 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630794 6.149635 0.000000 10 N 15.700085 14.237175 13.664699 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201549 14.603332 13 C 3.608974 2.433222 1.453643 4.891513 12.322257 14 C 4.483402 2.890711 2.442641 3.774997 11.368307 15 C 4.966188 3.797460 3.315753 3.605314 10.973538 16 C 5.589393 4.292453 4.233198 4.026367 11.131529 17 C 6.173278 5.240927 5.159064 4.839118 11.392864 18 C 6.439096 5.905143 5.525942 5.125019 11.274152 19 C 5.693684 5.403456 4.756962 5.071830 11.464012 20 C 4.805055 4.318276 3.555082 4.523865 11.465653 21 C 5.794075 4.354065 3.769415 2.409212 9.945399 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247058 7.169027 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860398 25 C 10.641959 8.983432 8.579005 2.458567 5.385952 26 C 11.818002 10.044657 9.751690 3.743064 4.826412 27 C 13.053037 11.344688 10.983422 4.878416 3.505829 28 C 13.233964 11.694337 11.182573 5.072164 2.591219 29 C 12.203708 10.805766 10.184397 4.219818 3.506383 30 C 10.876507 9.433838 8.845783 2.835659 4.827576 31 C 14.593095 13.098939 12.550476 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197466 33 H 2.149049 3.226985 2.129020 7.346408 14.521542 34 H 5.902277 4.281494 4.497592 4.105168 11.208103 35 H 7.472412 6.986919 6.609103 5.580782 11.050914 36 H 6.048108 4.897398 4.045267 2.565997 9.703487 37 H 10.040380 8.016916 8.055385 3.346183 7.734631 38 H 11.857685 9.960252 9.809186 4.102894 5.626936 39 H 13.960910 12.182275 11.890207 5.843237 3.488146 40 H 12.523116 11.279115 10.552425 4.848434 3.489157 41 H 10.101780 8.806672 8.111389 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953965 12.122430 43 H 4.151282 2.777998 2.083207 5.076888 12.376313 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722386 4.145094 2.695377 1.567214 0.000000 16 C 5.119110 5.058556 3.898469 2.589745 1.478807 17 C 5.840234 5.742627 4.984929 3.820047 2.449963 18 C 6.404630 5.876225 5.301486 4.368021 2.816774 19 C 5.879500 4.964883 4.502340 3.883117 2.436574 20 C 4.945182 3.923187 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580074 22 C 6.623488 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397952 6.064491 4.789599 4.902267 24 C 8.809126 8.383293 6.024072 4.833443 4.741536 25 C 10.211660 9.655735 7.300485 6.185180 5.973818 26 C 11.292597 10.882778 8.498280 7.339367 7.182941 27 C 12.585344 12.073092 9.696012 8.585194 8.356605 28 C 12.903629 12.176255 9.858054 8.844191 8.509094 29 C 11.978361 11.100995 8.854011 7.920747 7.523679 30 C 10.614373 9.797955 7.527560 6.552802 6.198324 31 C 14.300183 13.511610 11.214421 10.236631 9.864613 32 H 1.080583 3.137030 4.464561 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054569 4.431673 34 H 5.195886 5.483390 4.174777 2.766821 2.218762 35 H 7.461601 6.923774 6.344806 5.376467 3.812834 36 H 5.974545 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002117 5.728811 5.881809 38 H 11.217758 11.003843 8.617468 7.404306 7.351757 39 H 13.433024 13.014272 10.619994 9.482267 9.289095 40 H 12.408875 11.374629 9.222735 8.393189 7.925121 41 H 9.943200 8.982208 6.796787 5.918969 5.502732 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892871 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639135 3.742176 4.081579 3.659906 2.647774 22 C 3.118968 4.178465 4.709152 4.631646 3.880467 23 C 4.785138 5.668901 6.416717 6.694774 6.158035 24 C 4.863324 5.629856 6.078391 6.235090 5.775628 25 C 6.109161 6.702007 6.964775 7.140310 6.829947 26 C 7.157714 7.722976 8.095735 8.395599 8.120358 27 C 8.362834 8.826862 9.067012 9.361601 9.176833 28 C 8.660534 9.039435 9.057585 9.244988 9.132631 29 C 7.824172 8.191443 8.068109 8.127080 8.012984 30 C 6.522409 6.990620 6.963834 6.999200 6.783721 31 C 10.020190 10.327467 10.262273 10.451565 10.408364 32 H 5.667114 6.319747 7.009584 6.635762 5.801746 33 H 5.513835 6.104636 5.988972 4.901064 3.914425 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396282 4.401357 3.723677 2.718978 37 H 5.620592 6.454102 7.289132 7.668448 7.171264 38 H 7.193196 7.819328 8.373716 8.754137 8.428565 39 H 9.210394 9.666828 9.977724 10.339393 10.163868 40 H 8.327886 8.616932 8.316873 8.281105 8.233452 41 H 5.995847 6.453206 6.283437 6.169602 5.937921 42 H 4.304063 5.235827 5.257138 4.249772 2.949834 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702906 4.228453 32 H 6.332615 7.343034 9.050654 9.479271 10.912340 33 H 5.011422 6.459033 8.787385 8.609847 9.786635 34 H 2.953469 3.075182 4.323904 4.700245 6.035561 35 H 4.926036 5.369083 6.841648 6.420005 7.126910 36 H 1.084759 2.125342 4.475127 3.907337 4.938960 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148674 6.475678 6.206993 7.351035 43 H 3.057452 4.072793 6.035226 6.085978 7.359052 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248398 13.644702 12.777359 11.402822 33 H 11.074524 12.194875 12.175695 11.024128 9.776404 34 H 6.941791 8.218898 8.687052 7.990318 6.669814 35 H 8.193559 9.051961 8.975083 8.017469 7.039180 36 H 6.269777 7.328696 7.303779 6.204590 4.915543 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631298 9.739449 9.746840 8.640135 7.374329 43 H 8.484740 9.690230 9.914074 8.977491 7.664020 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462520 4.166214 0.000000 34 H 10.077518 5.610823 6.084719 0.000000 35 H 10.094152 8.033219 6.981921 4.187721 0.000000 36 H 8.617829 6.902241 4.883702 3.962513 5.180001 37 H 6.628636 9.736495 9.759992 5.033677 7.658877 38 H 4.579181 11.773218 11.295933 6.817641 8.522615 39 H 2.673493 14.053230 13.177071 8.986854 9.937835 40 H 2.673744 13.256424 11.197342 8.613203 8.210586 41 H 4.593721 10.783830 8.886293 6.289803 6.408469 42 H 11.049276 5.198523 2.576441 4.789096 6.246653 43 H 11.269297 4.796671 3.546155 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633191 2.243272 0.000000 39 H 8.332286 4.693942 2.450941 0.000000 40 H 6.513243 6.336644 4.950816 4.297747 0.000000 41 H 4.096852 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477382 8.881628 10.716316 8.886687 43 H 3.193496 6.906276 8.548516 10.574658 9.391798 41 42 43 41 H 0.000000 42 H 6.535986 0.000000 43 H 7.008047 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200910 0.0637571 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3194512005 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000032 -0.000025 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3054. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3307 1211. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3054. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2844 2667. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001065 -0.000000021 -0.000000508 2 9 0.000000638 0.000001930 -0.000000455 3 9 0.000001323 -0.000000145 0.000000670 4 8 -0.000000456 -0.000000021 -0.000000243 5 1 -0.000000417 0.000000028 -0.000000181 6 7 0.000000899 -0.000000129 0.000000340 7 7 0.000000098 -0.000000056 0.000000093 8 7 0.000000376 -0.000000447 0.000000293 9 7 -0.000000350 -0.000000266 0.000000108 10 7 -0.000000518 -0.000000675 -0.000000471 11 6 0.000000264 -0.000000128 0.000000234 12 6 0.000000883 -0.000000559 0.000000790 13 6 0.000000229 -0.000000704 0.000000334 14 6 0.000000005 -0.000000281 0.000000015 15 6 0.000000613 0.000000359 0.000000057 16 6 0.000000267 0.000000927 -0.000000195 17 6 0.000000726 0.000001361 -0.000000198 18 6 0.000001415 0.000001269 0.000000103 19 6 0.000001619 0.000000648 0.000000427 20 6 0.000001008 0.000000421 0.000000334 21 6 0.000000197 -0.000000238 0.000000151 22 6 -0.000000403 -0.000000143 0.000000008 23 6 -0.000001133 0.000000174 -0.000000563 24 6 -0.000000701 -0.000000052 -0.000000320 25 6 -0.000000706 -0.000000178 -0.000000251 26 6 -0.000001072 -0.000000042 -0.000000636 27 6 -0.000001173 -0.000000364 -0.000000478 28 6 -0.000000644 -0.000000461 -0.000000310 29 6 -0.000000113 -0.000000310 -0.000000088 30 6 -0.000000268 -0.000000554 -0.000000058 31 6 -0.000000836 -0.000000083 0.000000660 32 1 0.000000162 0.000000270 -0.000000059 33 1 0.000001237 -0.000000714 0.000000821 34 1 -0.000000115 0.000000901 -0.000000420 35 1 0.000001527 0.000001616 0.000000113 36 1 0.000000408 -0.000000532 0.000000421 37 1 -0.000001591 0.000000204 -0.000000815 38 1 -0.000001531 0.000000059 -0.000000694 39 1 -0.000001496 -0.000000085 -0.000000589 40 1 0.000000136 -0.000000566 0.000000341 41 1 0.000000085 -0.000000451 0.000000243 42 1 0.000000602 -0.000000895 0.000000625 43 1 -0.000000125 -0.000001070 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 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 0.000000441 RMS 0.000000078 Search for a local minimum. Step number 166 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 4.23D-11 DEPred=-1.39D-11 R=-3.03D+00 Trust test=-3.03D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.24269433D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22453 0.77547 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 -0.00000 0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 -0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 0.00000 -0.00000 2.96161 R22 2.77349 0.00000 -0.00000 0.00000 -0.00000 2.77349 R23 2.79454 0.00000 -0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 -0.00000 0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 0.00000 2.98591 R26 2.54011 0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 -0.00000 0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 -0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 -0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 -0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 -0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 0.00000 1.94635 A29 2.08083 0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 -0.00000 0.00000 2.03338 A38 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 0.00000 -0.00000 2.17257 A40 2.13013 0.00000 -0.00000 0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 0.00000 -0.00000 2.11431 A43 2.10718 0.00000 0.00000 -0.00000 0.00000 2.10718 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 0.00000 2.02652 A46 2.14695 0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 -0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 -0.00000 0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 2.10881 0.00000 0.00000 -0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95563 0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 -0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 -0.00000 0.00000 -0.00000 -0.87137 D21 -3.02772 0.00000 -0.00000 0.00000 -0.00000 -3.02773 D22 1.18529 -0.00000 -0.00000 0.00000 -0.00000 1.18529 D23 2.25165 0.00000 -0.00000 0.00000 -0.00000 2.25164 D24 0.09529 0.00000 -0.00000 0.00000 -0.00000 0.09529 D25 -1.97488 -0.00000 -0.00000 0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 0.00000 -3.14051 D30 1.14929 -0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 0.00000 -0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 0.00000 -0.00000 -2.85492 D48 0.30109 -0.00000 -0.00000 0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 -0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 0.00000 -0.00000 -2.51650 D56 0.49314 0.00000 -0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 0.00000 -2.56588 D61 2.31373 0.00000 -0.00000 0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 -0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 -0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 -0.00000 0.00000 -0.24084 D75 -0.09334 0.00000 0.00000 0.00001 0.00001 -0.09333 D76 3.02133 0.00000 0.00000 0.00001 0.00001 3.02134 D77 1.24513 0.00000 0.00000 0.00001 0.00001 1.24515 D78 -1.92339 0.00000 0.00000 0.00001 0.00001 -1.92337 D79 -2.68967 0.00000 0.00000 0.00001 0.00001 -2.68965 D80 0.42500 0.00000 0.00000 0.00001 0.00001 0.42501 D81 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14029 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13930 0.00000 0.00003 -0.00000 0.00003 -3.13926 D86 0.00229 0.00000 0.00003 -0.00000 0.00003 0.00232 D87 0.00175 0.00000 0.00004 -0.00000 0.00003 0.00179 D88 -3.13985 0.00000 0.00004 -0.00000 0.00003 -3.13981 D89 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 -0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14106 D93 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D94 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D99 3.14099 0.00000 -0.00000 0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 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 0.000026 0.000004 NO Predicted change in Energy=-4.620085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728847 5.277926 7.316785 2 9 0 -1.125663 7.880349 3.771383 3 9 0 3.832384 9.717968 3.954484 4 8 0 3.138735 5.678174 4.877463 5 1 0 3.377152 5.429820 3.958301 6 7 0 5.322733 7.403085 0.970478 7 7 0 4.498313 5.999967 2.520850 8 7 0 4.998403 7.112417 3.111059 9 7 0 2.015990 7.547900 8.471431 10 7 0 -0.444577 9.372470 15.439491 11 6 0 4.713128 6.224587 1.238919 12 6 0 5.480126 7.934843 2.169657 13 6 0 4.933348 7.261381 4.555585 14 6 0 3.529277 6.988478 5.058571 15 6 0 2.380155 8.045004 4.919173 16 6 0 1.043550 7.521109 4.564361 17 6 0 0.089443 8.349189 4.105278 18 6 0 0.282160 9.779920 4.196198 19 6 0 1.557746 10.217364 4.183384 20 6 0 2.589057 9.396525 4.382482 21 6 0 3.037550 7.616455 6.290601 22 6 0 2.288295 6.928972 7.362205 23 6 0 1.086618 5.483345 8.893704 24 6 0 1.331609 6.744125 9.356561 25 6 0 0.942202 7.293462 10.668427 26 6 0 0.248485 6.521583 11.607212 27 6 0 -0.110325 7.050887 12.833850 28 6 0 0.222757 8.373318 13.143673 29 6 0 0.915571 9.154618 12.215012 30 6 0 1.269265 8.614605 10.990459 31 6 0 -0.146575 8.926237 14.413882 32 1 0 4.420044 5.514103 0.479332 33 1 0 5.925483 8.891621 2.398541 34 1 0 0.837031 6.467208 4.690626 35 1 0 -0.579568 10.399903 4.437310 36 1 0 3.644162 8.421687 6.691008 37 1 0 0.575982 4.668837 9.384838 38 1 0 -0.017296 5.494935 11.384302 39 1 0 -0.647523 6.444865 13.553993 40 1 0 1.173549 10.179499 12.455435 41 1 0 1.805838 9.213424 10.265644 42 1 0 5.276793 8.258748 4.810330 43 1 0 5.594743 6.525084 5.018720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243158 0.000000 3 F 5.953479 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129852 4.312246 0.981520 0.000000 6 N 7.596574 7.046607 4.060064 4.796842 4.075064 7 N 5.585005 6.060427 4.040087 2.739640 1.910061 8 N 5.634136 6.207249 2.976552 2.938639 2.485439 9 N 2.562897 5.663122 5.330224 4.203931 5.167918 10 N 9.352401 11.782828 12.260389 11.749229 12.726658 11 C 6.836852 6.576200 4.511509 4.002034 3.132335 12 C 6.901031 6.797422 3.013337 4.231652 3.727853 13 C 4.671953 6.140824 2.758308 2.414702 2.476512 14 C 3.356645 4.911289 2.959898 1.379209 1.913936 15 C 3.718799 3.692600 2.416279 2.485773 2.959133 16 C 3.616260 2.337382 3.602184 2.807889 3.191630 17 C 4.736462 1.344537 3.988221 4.126593 4.399244 18 C 5.665590 2.402249 3.558983 5.044647 5.344057 19 C 5.851968 3.582187 2.340037 4.856492 5.126547 20 C 5.129615 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743846 5.045219 4.666398 2.908898 3.875517 23 C 1.715030 6.072725 7.061668 4.514348 5.441288 24 C 2.543270 6.206722 6.654326 4.946137 5.920545 25 C 3.989323 7.224245 7.701196 6.400717 7.377530 26 C 4.705945 8.070610 9.034681 7.372544 8.335848 27 C 6.079799 9.156813 10.074791 8.703150 9.672938 28 C 6.767746 9.481618 9.963869 9.170439 10.148175 29 C 6.299428 8.779822 8.778467 8.418298 9.386522 30 C 4.984027 7.641327 7.569144 7.034648 8.002331 31 C 8.197327 10.738495 11.218643 10.596530 11.574142 32 H 7.351808 6.869614 5.485847 4.583910 3.632898 33 H 7.406731 7.254380 2.735850 4.923135 4.572844 34 H 3.017688 2.587305 4.481237 2.440353 2.839840 35 H 6.313066 2.662673 4.490376 6.026129 6.370778 36 H 3.734068 5.618584 3.033864 3.327350 4.060819 37 H 2.444776 6.687322 8.098557 5.282319 6.154100 38 H 4.431794 8.054514 9.373166 7.234159 8.165293 39 H 6.775813 9.898923 11.087531 9.497670 10.454933 40 H 7.123167 9.272822 8.919001 9.030479 9.980812 41 H 4.918316 7.248876 6.647720 6.580812 7.521121 42 H 5.268353 6.497233 2.224435 3.351889 3.512467 43 H 4.667083 6.968246 3.799081 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630795 6.149636 0.000000 10 N 15.700086 14.237178 13.664703 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432671 12 C 1.321201 2.197962 1.339657 7.201550 14.603334 13 C 3.608974 2.433222 1.453643 4.891515 12.322264 14 C 4.483402 2.890712 2.442641 3.774997 11.368308 15 C 4.966188 3.797463 3.315753 3.605310 10.973530 16 C 5.589395 4.292458 4.233200 4.026357 11.131510 17 C 6.173282 5.240934 5.159066 4.839105 11.392834 18 C 6.439099 5.905149 5.525943 5.125007 11.274121 19 C 5.693686 5.403461 4.756963 5.071822 11.463991 20 C 4.805056 4.318279 3.555083 4.523861 11.465643 21 C 5.794075 4.354066 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187360 7.247057 7.169025 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860399 25 C 10.641959 8.983433 8.579007 2.458567 5.385952 26 C 11.818002 10.044656 9.751689 3.743064 4.826412 27 C 13.053037 11.344688 10.983422 4.878416 3.505829 28 C 13.233964 11.694339 11.182576 5.072164 2.591219 29 C 12.203709 10.805769 10.184403 4.219818 3.506383 30 C 10.876508 9.433842 8.845789 2.835659 4.827577 31 C 14.593096 13.098941 12.550480 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197466 33 H 2.149049 3.226985 2.129020 7.346408 14.521545 34 H 5.902278 4.281498 4.497593 4.105159 11.208085 35 H 7.472416 6.986925 6.609105 5.580768 11.050874 36 H 6.048108 4.897399 4.045267 2.566000 9.703491 37 H 10.040379 8.016915 8.055383 3.346183 7.734632 38 H 11.857684 9.960249 9.809181 4.102894 5.626935 39 H 13.960909 12.182274 11.890205 5.843237 3.488146 40 H 12.523117 11.279119 10.552434 4.848434 3.489157 41 H 10.101781 8.806677 8.111398 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953968 12.122439 43 H 4.151282 2.777996 2.083207 5.076893 12.376327 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722388 4.145093 2.695377 1.567214 0.000000 16 C 5.119115 5.058556 3.898470 2.589745 1.478807 17 C 5.840240 5.742628 4.984929 3.820047 2.449963 18 C 6.404637 5.876226 5.301486 4.368021 2.816773 19 C 5.879505 4.964883 4.502340 3.883117 2.436574 20 C 4.945185 3.923186 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687447 23 C 8.502749 8.397950 6.064489 4.789599 4.902268 24 C 8.809126 8.383292 6.024073 4.833443 4.741534 25 C 10.211660 9.655735 7.300488 6.185180 5.973813 26 C 11.292597 10.882777 8.498276 7.339366 7.182945 27 C 12.585344 12.073091 9.696011 8.585194 8.356606 28 C 12.903629 12.176257 9.858060 8.844192 8.509087 29 C 11.978361 11.100999 8.854022 7.920749 7.523664 30 C 10.614373 9.797958 7.527571 6.552804 6.198309 31 C 14.300184 13.511612 11.214428 10.236632 9.864605 32 H 1.080583 3.137030 4.464560 4.892513 5.502618 33 H 3.150809 1.079886 2.880078 4.054567 4.431670 34 H 5.195890 5.483390 4.174777 2.766820 2.218762 35 H 7.461608 6.923775 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267811 9.315378 7.002115 5.728810 5.881811 38 H 11.217758 11.003839 8.617458 7.404304 7.351769 39 H 13.433024 13.014270 10.619989 9.482266 9.289100 40 H 12.408875 11.374635 9.222751 8.393192 7.925100 41 H 9.943200 8.982213 6.796805 5.918972 5.502707 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180836 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742175 4.081578 3.659907 2.647775 22 C 3.118966 4.178462 4.709149 4.631645 3.880467 23 C 4.785139 5.668902 6.416719 6.694776 6.158037 24 C 4.863318 5.629847 6.078383 6.235085 5.775626 25 C 6.109150 6.701991 6.964760 7.140300 6.829942 26 C 7.157719 7.722982 8.095741 8.395606 8.120363 27 C 8.362833 8.826860 9.067011 9.361603 9.176835 28 C 8.660517 9.039411 9.057559 9.244971 9.132623 29 C 7.824142 8.191398 8.068061 8.127046 8.012965 30 C 6.522378 6.990576 6.963787 6.999167 6.783702 31 C 10.020172 10.327439 10.262244 10.451546 10.408354 32 H 5.667120 6.319755 7.009592 6.635768 5.801749 33 H 5.513833 6.104634 5.988969 4.901060 3.914421 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088618 2.160071 3.324147 36 H 3.478052 4.396280 4.401356 3.723677 2.718979 37 H 5.620594 6.454104 7.289135 7.668451 7.171266 38 H 7.193217 7.819357 8.373745 8.754160 8.428579 39 H 9.210402 9.666839 9.977736 10.339404 10.163875 40 H 8.327844 8.616870 8.316805 8.281055 8.233425 41 H 5.995801 6.453140 6.283366 6.169549 5.937891 42 H 4.304063 5.235826 5.257136 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228454 32 H 6.332616 7.343034 9.050654 9.479271 10.912340 33 H 5.011421 6.459032 8.787383 8.609847 9.786635 34 H 2.953468 3.075180 4.323904 4.700238 6.035550 35 H 4.926034 5.369079 6.841649 6.419995 7.126891 36 H 1.084759 2.125342 4.475127 3.907338 4.938962 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475676 6.206994 7.351038 43 H 3.057451 4.072793 6.035223 6.085980 7.359058 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248399 13.644701 12.777358 11.402821 33 H 11.074521 12.194874 12.175697 11.024133 9.776409 34 H 6.941795 8.218897 8.687036 7.990290 6.669786 35 H 8.193567 9.051960 8.975050 8.017408 7.039122 36 H 6.269776 7.328696 7.303783 6.204597 4.915551 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631294 9.739448 9.746847 8.640148 7.374342 43 H 8.484735 9.690228 9.914084 8.977512 7.664041 31 32 33 34 35 31 C 0.000000 32 H 15.055509 0.000000 33 H 13.462522 4.166214 0.000000 34 H 10.077500 5.610828 6.084717 0.000000 35 H 10.094115 8.033228 6.981918 4.187721 0.000000 36 H 8.617833 6.902243 4.883701 3.962512 5.179999 37 H 6.628637 9.736494 9.759990 5.033678 7.658880 38 H 4.579181 11.773220 11.295928 6.817660 8.522649 39 H 2.673493 14.053231 13.177068 8.986861 9.937849 40 H 2.673744 13.256421 11.197349 8.613165 8.210501 41 H 4.593721 10.783828 8.886300 6.289762 6.408382 42 H 11.049284 5.198523 2.576442 4.789095 6.246651 43 H 11.269309 4.796670 3.546156 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633187 2.243273 0.000000 39 H 8.332284 4.693942 2.450941 0.000000 40 H 6.513253 6.336644 4.950816 4.297747 0.000000 41 H 4.096865 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477380 8.881619 10.716312 8.886705 43 H 3.193495 6.906273 8.548498 10.574649 9.391828 41 42 43 41 H 0.000000 42 H 6.536006 0.000000 43 H 7.008079 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200913 0.0637571 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3196872453 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1177 245. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 4 cycles NFock= 4 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 -0.000000981 0.000000180 -0.000000498 2 9 0.000000608 0.000001947 -0.000000471 3 9 0.000001452 -0.000000113 0.000000611 4 8 -0.000000484 -0.000000009 -0.000000145 5 1 -0.000000416 0.000000062 -0.000000244 6 7 0.000000830 -0.000000263 0.000000592 7 7 -0.000000018 -0.000000250 0.000000060 8 7 0.000000415 -0.000000475 0.000000415 9 7 -0.000000195 -0.000000241 -0.000000105 10 7 -0.000000655 -0.000000416 0.000000098 11 6 0.000000393 0.000000115 0.000000068 12 6 0.000000918 -0.000000428 0.000000406 13 6 0.000000271 -0.000000712 0.000000419 14 6 0.000000067 -0.000000220 0.000000142 15 6 0.000000424 0.000000162 0.000000201 16 6 0.000000391 0.000000856 -0.000000198 17 6 0.000000790 0.000001424 -0.000000188 18 6 0.000001254 0.000001266 0.000000128 19 6 0.000001374 0.000000864 0.000000361 20 6 0.000001205 0.000000191 0.000000486 21 6 0.000000042 -0.000000237 0.000000099 22 6 -0.000000328 -0.000000102 -0.000000154 23 6 -0.000001224 0.000000012 -0.000000535 24 6 -0.000000754 -0.000000114 -0.000000274 25 6 -0.000000726 -0.000000217 -0.000000231 26 6 -0.000001229 -0.000000091 -0.000000443 27 6 -0.000001168 -0.000000198 -0.000000501 28 6 -0.000000636 -0.000000315 -0.000000186 29 6 -0.000000180 -0.000000494 0.000000077 30 6 -0.000000200 -0.000000297 0.000000098 31 6 -0.000000599 -0.000000542 -0.000000310 32 1 0.000000162 0.000000250 0.000000004 33 1 0.000001258 -0.000000722 0.000000846 34 1 -0.000000103 0.000001007 -0.000000408 35 1 0.000001583 0.000001557 0.000000059 36 1 0.000000375 -0.000000597 0.000000373 37 1 -0.000001606 0.000000195 -0.000000779 38 1 -0.000001583 0.000000087 -0.000000740 39 1 -0.000001533 -0.000000065 -0.000000663 40 1 0.000000205 -0.000000623 0.000000326 41 1 0.000000144 -0.000000482 0.000000253 42 1 0.000000613 -0.000000893 0.000000608 43 1 -0.000000155 -0.000001056 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 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 0.000000204 RMS 0.000000035 Search for a local minimum. Step number 167 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -5.05D-11 DEPred=-4.62D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.50688910D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77724 0.22276 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 -0.00000 0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 -0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11431 0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 -0.00000 -0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 -0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 -0.00000 0.00000 0.00000 0.00000 -3.02773 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25164 D24 0.09529 -0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 -0.00000 -0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 -0.00000 0.00000 0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85795 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 -0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09333 -0.00000 -0.00000 -0.00000 -0.00001 -0.09333 D76 3.02134 -0.00000 -0.00000 -0.00000 -0.00000 3.02133 D77 1.24515 -0.00000 -0.00000 -0.00000 -0.00000 1.24514 D78 -1.92337 -0.00000 -0.00000 -0.00000 -0.00000 -1.92338 D79 -2.68965 -0.00000 -0.00000 -0.00000 -0.00000 -2.68966 D80 0.42501 -0.00000 -0.00000 -0.00000 -0.00000 0.42501 D81 0.00550 0.00000 0.00000 -0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 -0.00000 0.00000 -0.00000 3.14029 D84 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D85 -3.13926 -0.00000 -0.00001 0.00000 -0.00001 -3.13927 D86 0.00232 -0.00000 -0.00001 0.00000 -0.00001 0.00232 D87 0.00179 -0.00000 -0.00001 0.00000 -0.00001 0.00178 D88 -3.13981 -0.00000 -0.00001 0.00000 -0.00001 -3.13982 D89 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D93 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D94 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.701896D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728841 5.277928 7.316784 2 9 0 -1.125663 7.880340 3.771375 3 9 0 3.832380 9.717969 3.954485 4 8 0 3.138737 5.678175 4.877465 5 1 0 3.377155 5.429820 3.958303 6 7 0 5.322735 7.403087 0.970480 7 7 0 4.498315 5.999969 2.520851 8 7 0 4.998404 7.112420 3.111061 9 7 0 2.015990 7.547901 8.471432 10 7 0 -0.444568 9.372468 15.439496 11 6 0 4.713131 6.224589 1.238921 12 6 0 5.480128 7.934846 2.169659 13 6 0 4.933348 7.261384 4.555587 14 6 0 3.529277 6.988479 5.058572 15 6 0 2.380153 8.045003 4.919172 16 6 0 1.043550 7.521105 4.564358 17 6 0 0.089442 8.349182 4.105272 18 6 0 0.282155 9.779914 4.196190 19 6 0 1.557740 10.217361 4.183379 20 6 0 2.589053 9.396523 4.382480 21 6 0 3.037547 7.616457 6.290601 22 6 0 2.288293 6.928973 7.362205 23 6 0 1.086614 5.483347 8.893704 24 6 0 1.331607 6.744126 9.356561 25 6 0 0.942202 7.293463 10.668428 26 6 0 0.248476 6.521586 11.607210 27 6 0 -0.110331 7.050890 12.833848 28 6 0 0.222762 8.373318 13.143676 29 6 0 0.915584 9.154614 12.215019 30 6 0 1.269276 8.614602 10.990465 31 6 0 -0.146568 8.926236 14.413886 32 1 0 4.420048 5.514104 0.479334 33 1 0 5.925484 8.891624 2.398543 34 1 0 0.837032 6.467203 4.690623 35 1 0 -0.579574 10.399895 4.437300 36 1 0 3.644157 8.421690 6.691007 37 1 0 0.575976 4.668840 9.384837 38 1 0 -0.017313 5.494942 11.384295 39 1 0 -0.647536 6.444871 13.553988 40 1 0 1.173570 10.179493 12.455445 41 1 0 1.805855 9.213418 10.265652 42 1 0 5.276791 8.258752 4.810331 43 1 0 5.594743 6.525089 5.018723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243154 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744249 5.129849 4.312246 0.981520 0.000000 6 N 7.596575 7.046603 4.060065 4.796843 4.075064 7 N 5.585006 6.060423 4.040086 2.739640 1.910062 8 N 5.634137 6.207247 2.976552 2.938639 2.485439 9 N 2.562897 5.663129 5.330223 4.203931 5.167917 10 N 9.352401 11.782843 12.260389 11.749229 12.726658 11 C 6.836853 6.576195 4.511509 4.002035 3.132335 12 C 6.901033 6.797421 3.013337 4.231653 3.727854 13 C 4.671956 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718797 3.692600 2.416279 2.485772 2.959132 16 C 3.616257 2.337382 3.602184 2.807889 3.191628 17 C 4.736458 1.344537 3.988221 4.126592 4.399242 18 C 5.665587 2.402249 3.558983 5.044647 5.344055 19 C 5.851965 3.582187 2.340037 4.856492 5.126546 20 C 5.129613 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241227 2.400860 3.215016 22 C 1.743845 5.045221 4.666397 2.908898 3.875517 23 C 1.715031 6.072725 7.061667 4.514349 5.441289 24 C 2.543270 6.206727 6.654325 4.946137 5.920546 25 C 3.989323 7.224253 7.701195 6.400717 7.377530 26 C 4.705945 8.070612 9.034679 7.372545 8.335848 27 C 6.079799 9.156818 10.074789 8.703151 9.672938 28 C 6.767746 9.481630 9.963868 9.170439 10.148175 29 C 6.299427 8.779840 8.778467 8.418298 9.386521 30 C 4.984027 7.641344 7.569144 7.034647 8.002331 31 C 8.197327 10.738509 11.218643 10.596530 11.574142 32 H 7.351809 6.869608 5.485846 4.583910 3.632899 33 H 7.406733 7.254380 2.735852 4.923135 4.572845 34 H 3.017684 2.587304 4.481237 2.440353 2.839838 35 H 6.313062 2.662673 4.490376 6.026129 6.370776 36 H 3.734068 5.618585 3.033863 3.327350 4.060818 37 H 2.444776 6.687321 8.098555 5.282320 6.154101 38 H 4.431794 8.054509 9.373163 7.234160 8.165294 39 H 6.775813 9.898924 11.087528 9.497670 10.454934 40 H 7.123167 9.272845 8.919002 9.030478 9.980812 41 H 4.918316 7.248898 6.647722 6.580811 7.521120 42 H 5.268355 6.497233 2.224435 3.351889 3.512467 43 H 4.667086 6.968245 3.799080 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630795 6.149635 0.000000 10 N 15.700085 14.237177 13.664701 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201549 14.603333 13 C 3.608974 2.433222 1.453643 4.891514 12.322262 14 C 4.483402 2.890711 2.442641 3.774997 11.368308 15 C 4.966188 3.797462 3.315753 3.605312 10.973533 16 C 5.589393 4.292456 4.233199 4.026361 11.131516 17 C 6.173279 5.240930 5.159065 4.839110 11.392845 18 C 6.439096 5.905145 5.525942 5.125012 11.274132 19 C 5.693685 5.403459 4.756963 5.071825 11.463998 20 C 4.805055 4.318278 3.555083 4.523862 11.465645 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247058 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860399 25 C 10.641959 8.983433 8.579006 2.458567 5.385952 26 C 11.818002 10.044656 9.751689 3.743064 4.826412 27 C 13.053037 11.344688 10.983422 4.878416 3.505829 28 C 13.233963 11.694338 11.182575 5.072164 2.591219 29 C 12.203708 10.805768 10.184401 4.219818 3.506383 30 C 10.876507 9.433841 8.845787 2.835659 4.827577 31 C 14.593095 13.098940 12.550479 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197466 33 H 2.149049 3.226985 2.129020 7.346408 14.521543 34 H 5.902277 4.281496 4.497592 4.105163 11.208092 35 H 7.472413 6.986922 6.609103 5.580774 11.050889 36 H 6.048108 4.897399 4.045267 2.565999 9.703489 37 H 10.040380 8.016916 8.055384 3.346183 7.734632 38 H 11.857685 9.960250 9.809182 4.102894 5.626936 39 H 13.960910 12.182275 11.890205 5.843238 3.488146 40 H 12.523116 11.279118 10.552431 4.848434 3.489157 41 H 10.101780 8.806675 8.111395 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953967 12.122436 43 H 4.151282 2.777997 2.083207 5.076891 12.376322 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722387 4.145093 2.695377 1.567214 0.000000 16 C 5.119112 5.058556 3.898469 2.589745 1.478807 17 C 5.840236 5.742627 4.984929 3.820047 2.449963 18 C 6.404633 5.876225 5.301486 4.368021 2.816774 19 C 5.879502 4.964883 4.502340 3.883117 2.436574 20 C 4.945183 3.923186 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397951 6.064490 4.789599 4.902267 24 C 8.809126 8.383293 6.024072 4.833443 4.741534 25 C 10.211660 9.655735 7.300487 6.185180 5.973815 26 C 11.292597 10.882777 8.498277 7.339366 7.182944 27 C 12.585344 12.073091 9.696011 8.585194 8.356606 28 C 12.903629 12.176256 9.858058 8.844192 8.509089 29 C 11.978361 11.100997 8.854019 7.920749 7.523668 30 C 10.614372 9.797957 7.527568 6.552803 6.198313 31 C 14.300184 13.511611 11.214425 10.236632 9.864607 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195888 5.483390 4.174777 2.766820 2.218762 35 H 7.461604 6.923774 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002116 5.728811 5.881810 38 H 11.217758 11.003840 8.617460 7.404305 7.351766 39 H 13.433024 13.014270 10.619990 9.482266 9.289099 40 H 12.408874 11.374633 9.222747 8.393191 7.925106 41 H 9.943199 8.982211 6.796800 5.918971 5.502713 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639135 3.742175 4.081579 3.659907 2.647775 22 C 3.118967 4.178463 4.709151 4.631645 3.880467 23 C 4.785138 5.668901 6.416718 6.694775 6.158036 24 C 4.863320 5.629850 6.078386 6.235087 5.775626 25 C 6.109154 6.701997 6.964766 7.140304 6.829943 26 C 7.157719 7.722983 8.095742 8.395605 8.120362 27 C 8.362835 8.826863 9.067014 9.361603 9.176834 28 C 8.660523 9.039420 9.057568 9.244977 9.132625 29 C 7.824151 8.191412 8.068075 8.127056 8.012969 30 C 6.522387 6.990589 6.963801 6.999176 6.783706 31 C 10.020178 10.327450 10.262255 10.451552 10.408357 32 H 5.667117 6.319750 7.009587 6.635765 5.801748 33 H 5.513833 6.104634 5.988970 4.901062 3.914423 34 H 1.081342 2.107931 3.395055 3.852324 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478053 4.396281 4.401357 3.723677 2.718978 37 H 5.620593 6.454103 7.289133 7.668449 7.171265 38 H 7.193213 7.819352 8.373740 8.754155 8.428576 39 H 9.210402 9.666839 9.977736 10.339403 10.163873 40 H 8.327856 8.616888 8.316825 8.281069 8.233431 41 H 5.995814 6.453159 6.283386 6.169563 5.937898 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228454 32 H 6.332616 7.343034 9.050655 9.479271 10.912340 33 H 5.011421 6.459032 8.787384 8.609847 9.786634 34 H 2.953469 3.075181 4.323904 4.700241 6.035554 35 H 4.926035 5.369081 6.841649 6.419999 7.126899 36 H 1.084759 2.125342 4.475127 3.907337 4.938961 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475677 6.206994 7.351037 43 H 3.057452 4.072794 6.035225 6.085980 7.359056 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248399 13.644702 12.777358 11.402821 33 H 11.074522 12.194874 12.175696 11.024131 9.776407 34 H 6.941795 8.218899 8.687042 7.990299 6.669794 35 H 8.193568 9.051964 8.975063 8.017427 7.039140 36 H 6.269776 7.328695 7.303782 6.204595 4.915548 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631295 9.739447 9.746844 8.640144 7.374338 43 H 8.484736 9.690228 9.914081 8.977506 7.664035 31 32 33 34 35 31 C 0.000000 32 H 15.055509 0.000000 33 H 13.462521 4.166214 0.000000 34 H 10.077507 5.610825 6.084717 0.000000 35 H 10.094129 8.033223 6.981919 4.187721 0.000000 36 H 8.617832 6.902242 4.883701 3.962512 5.180000 37 H 6.628637 9.736495 9.759991 5.033677 7.658878 38 H 4.579181 11.773221 11.295929 6.817657 8.522643 39 H 2.673493 14.053232 13.177069 8.986861 9.937849 40 H 2.673744 13.256422 11.197347 8.613176 8.210527 41 H 4.593721 10.783828 8.886298 6.289774 6.408407 42 H 11.049281 5.198523 2.576441 4.789095 6.246652 43 H 11.269306 4.796671 3.546155 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633187 2.243273 0.000000 39 H 8.332284 4.693942 2.450941 0.000000 40 H 6.513250 6.336644 4.950816 4.297747 0.000000 41 H 4.096861 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477381 8.881621 10.716312 8.886700 43 H 3.193496 6.906275 8.548502 10.574651 9.391820 41 42 43 41 H 0.000000 42 H 6.536001 0.000000 43 H 7.008071 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200912 0.0637571 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3196076658 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2551 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2747 1230. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 2 cycles NFock= 2 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 -0.000000923 0.000000234 -0.000000497 2 9 0.000000524 0.000001917 -0.000000477 3 9 0.000001486 -0.000000072 0.000000600 4 8 -0.000000465 0.000000002 -0.000000182 5 1 -0.000000420 0.000000037 -0.000000226 6 7 0.000000802 -0.000000268 0.000000625 7 7 -0.000000039 -0.000000334 0.000000023 8 7 0.000000437 -0.000000407 0.000000473 9 7 -0.000000235 -0.000000218 -0.000000283 10 7 -0.000000638 -0.000000500 -0.000000091 11 6 0.000000418 0.000000163 0.000000071 12 6 0.000000942 -0.000000466 0.000000290 13 6 0.000000212 -0.000000720 0.000000505 14 6 -0.000000026 -0.000000176 0.000000188 15 6 0.000000409 0.000000117 0.000000144 16 6 0.000000374 0.000000930 -0.000000218 17 6 0.000000970 0.000001419 -0.000000126 18 6 0.000001204 0.000001193 0.000000145 19 6 0.000001384 0.000001004 0.000000351 20 6 0.000001147 0.000000049 0.000000485 21 6 0.000000055 -0.000000301 0.000000184 22 6 -0.000000278 -0.000000102 -0.000000170 23 6 -0.000001196 -0.000000023 -0.000000576 24 6 -0.000000762 -0.000000110 -0.000000177 25 6 -0.000000727 -0.000000177 -0.000000204 26 6 -0.000001162 -0.000000108 -0.000000438 27 6 -0.000001124 -0.000000198 -0.000000467 28 6 -0.000000654 -0.000000366 -0.000000215 29 6 -0.000000230 -0.000000445 0.000000052 30 6 -0.000000252 -0.000000327 0.000000060 31 6 -0.000000630 -0.000000420 -0.000000075 32 1 0.000000155 0.000000263 0.000000006 33 1 0.000001247 -0.000000722 0.000000863 34 1 -0.000000100 0.000001042 -0.000000421 35 1 0.000001610 0.000001568 0.000000076 36 1 0.000000359 -0.000000602 0.000000354 37 1 -0.000001610 0.000000170 -0.000000762 38 1 -0.000001528 0.000000057 -0.000000719 39 1 -0.000001487 -0.000000078 -0.000000640 40 1 0.000000147 -0.000000609 0.000000306 41 1 0.000000110 -0.000000461 0.000000225 42 1 0.000000618 -0.000000884 0.000000605 43 1 -0.000000122 -0.000001074 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 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 0.000000255 RMS 0.000000070 Search for a local minimum. Step number 168 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 1.68D-11 DEPred=-3.70D-12 R=-4.55D+00 Trust test=-4.55D+00 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.19554138D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24688 0.75312 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 0.00000 -0.00000 2.18736 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 2.86522 0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 0.00000 -0.00000 0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 0.00000 1.86981 A3 1.79676 0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 -0.00000 0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 0.00000 1.92612 A13 2.21193 0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 0.00000 1.88946 A17 1.90185 0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 0.00000 -0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 -0.00000 2.10799 A26 2.03223 0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 -0.00000 0.00000 -0.00000 2.08083 A30 2.10299 -0.00000 0.00000 -0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 0.00000 -0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11431 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 0.00000 -0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 -0.00000 0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 -0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00000 0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 -0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 -0.00000 0.00000 -0.00000 -0.87137 D21 -3.02773 0.00000 -0.00000 0.00000 -0.00000 -3.02773 D22 1.18529 0.00000 -0.00000 0.00000 -0.00000 1.18529 D23 2.25164 0.00000 -0.00000 0.00000 -0.00000 2.25164 D24 0.09529 0.00000 -0.00000 0.00000 -0.00000 0.09529 D25 -1.97488 0.00000 -0.00000 0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12561 0.00000 0.00000 -0.00000 0.00000 -3.12561 D28 0.00156 0.00000 -0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 -0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 -0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 -0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 0.00000 0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 0.00000 0.00000 0.30109 D49 -0.25974 -0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 0.00000 -2.56588 D61 2.31372 0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 -0.00000 0.00000 -0.00000 -0.25824 D72 2.69313 0.00000 -0.00000 0.00000 0.00000 2.69314 D73 2.76420 0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09333 0.00000 0.00000 0.00000 0.00001 -0.09333 D76 3.02133 0.00000 0.00000 0.00000 0.00001 3.02134 D77 1.24514 0.00000 0.00000 0.00000 0.00001 1.24515 D78 -1.92338 0.00000 0.00000 0.00000 0.00001 -1.92337 D79 -2.68966 0.00000 0.00000 0.00000 0.00001 -2.68965 D80 0.42501 0.00000 0.00000 0.00000 0.00001 0.42501 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D84 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13927 0.00000 0.00001 -0.00000 0.00000 -3.13926 D86 0.00232 0.00000 0.00001 -0.00000 0.00000 0.00232 D87 0.00178 0.00000 0.00001 -0.00000 0.00000 0.00179 D88 -3.13982 0.00000 0.00001 -0.00000 0.00000 -3.13981 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 -0.00000 0.00000 0.00021 D92 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D93 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D95 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 -0.00000 0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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=-1.070198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728850 5.277924 7.316787 2 9 0 -1.125662 7.880348 3.771384 3 9 0 3.832385 9.717968 3.954488 4 8 0 3.138736 5.678174 4.877463 5 1 0 3.377152 5.429820 3.958300 6 7 0 5.322730 7.403087 0.970477 7 7 0 4.498310 5.999969 2.520848 8 7 0 4.998402 7.112418 3.111058 9 7 0 2.015992 7.547899 8.471431 10 7 0 -0.444581 9.372472 15.439489 11 6 0 4.713125 6.224590 1.238918 12 6 0 5.480125 7.934844 2.169656 13 6 0 4.933349 7.261380 4.555584 14 6 0 3.529278 6.988477 5.058571 15 6 0 2.380156 8.045003 4.919175 16 6 0 1.043551 7.521109 4.564363 17 6 0 0.089444 8.349188 4.105279 18 6 0 0.282160 9.779918 4.196198 19 6 0 1.557746 10.217364 4.183385 20 6 0 2.589057 9.396524 4.382484 21 6 0 3.037552 7.616454 6.290602 22 6 0 2.288297 6.928970 7.362206 23 6 0 1.086621 5.483344 8.893706 24 6 0 1.331610 6.744124 9.356561 25 6 0 0.942203 7.293462 10.668427 26 6 0 0.248483 6.521583 11.607212 27 6 0 -0.110328 7.050889 12.833849 28 6 0 0.222756 8.373319 13.143672 29 6 0 0.915572 9.154618 12.215012 30 6 0 1.269267 8.614604 10.990460 31 6 0 -0.146577 8.926239 14.413880 32 1 0 4.420040 5.514106 0.479330 33 1 0 5.925483 8.891621 2.398541 34 1 0 0.837032 6.467207 4.690628 35 1 0 -0.579568 10.399901 4.437309 36 1 0 3.644164 8.421685 6.691008 37 1 0 0.575985 4.668836 9.384840 38 1 0 -0.017299 5.494937 11.384300 39 1 0 -0.647528 6.444867 13.553991 40 1 0 1.173551 10.179499 12.455435 41 1 0 1.805842 9.213422 10.265645 42 1 0 5.276794 8.258747 4.810330 43 1 0 5.594744 6.525083 5.018718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243160 0.000000 3 F 5.953478 5.290804 0.000000 4 O 2.845747 4.925248 4.201544 0.000000 5 H 3.744249 5.129850 4.312246 0.981520 0.000000 6 N 7.596574 7.046604 4.060065 4.796843 4.075064 7 N 5.585006 6.060424 4.040087 2.739640 1.910062 8 N 5.634136 6.207247 2.976552 2.938639 2.485439 9 N 2.562897 5.663122 5.330222 4.203931 5.167918 10 N 9.352401 11.782825 12.260385 11.749229 12.726659 11 C 6.836853 6.576196 4.511509 4.002035 3.132335 12 C 6.901032 6.797421 3.013337 4.231653 3.727853 13 C 4.671953 6.140823 2.758308 2.414702 2.476512 14 C 3.356645 4.911288 2.959898 1.379209 1.913936 15 C 3.718799 3.692600 2.416279 2.485773 2.959133 16 C 3.616261 2.337382 3.602185 2.807889 3.191629 17 C 4.736464 1.344537 3.988221 4.126592 4.399242 18 C 5.665592 2.402248 3.558983 5.044646 5.344055 19 C 5.851969 3.582187 2.340037 4.856493 5.126546 20 C 5.129615 4.058494 1.353651 3.791211 4.066419 21 C 2.869577 4.873238 3.241227 2.400860 3.215016 22 C 1.743845 5.045219 4.666397 2.908898 3.875517 23 C 1.715031 6.072726 7.061667 4.514348 5.441289 24 C 2.543270 6.206722 6.654323 4.946138 5.920546 25 C 3.989324 7.224244 7.701193 6.400717 7.377530 26 C 4.705945 8.070607 9.034678 7.372545 8.335848 27 C 6.079799 9.156810 10.074788 8.703151 9.672939 28 C 6.767746 9.481615 9.963865 9.170440 10.148176 29 C 6.299428 8.779821 8.778464 8.418299 9.386522 30 C 4.984027 7.641326 7.569140 7.034648 8.002331 31 C 8.197327 10.738492 11.218639 10.596531 11.574142 32 H 7.351809 6.869609 5.485847 4.583910 3.632899 33 H 7.406732 7.254380 2.735851 4.923135 4.572845 34 H 3.017688 2.587304 4.481238 2.440353 2.839839 35 H 6.313068 2.662672 4.490376 6.026129 6.370776 36 H 3.734067 5.618584 3.033862 3.327350 4.060818 37 H 2.444776 6.687323 8.098555 5.282319 6.154101 38 H 4.431794 8.054511 9.373163 7.234160 8.165294 39 H 6.775813 9.898919 11.087527 9.497671 10.454934 40 H 7.123167 9.272821 8.918998 9.030479 9.980812 41 H 4.918316 7.248877 6.647717 6.580812 7.521121 42 H 5.268352 6.497233 2.224435 3.351889 3.512467 43 H 4.667082 6.968245 3.799080 2.601765 2.691059 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630795 6.149636 0.000000 10 N 15.700085 14.237178 13.664703 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603334 13 C 3.608974 2.433222 1.453643 4.891516 12.322265 14 C 4.483402 2.890712 2.442641 3.774997 11.368308 15 C 4.966188 3.797462 3.315753 3.605309 10.973528 16 C 5.589394 4.292456 4.233199 4.026356 11.131507 17 C 6.173279 5.240931 5.159065 4.839105 11.392831 18 C 6.439096 5.905145 5.525942 5.125007 11.274118 19 C 5.693684 5.403459 4.756963 5.071821 11.463988 20 C 4.805055 4.318278 3.555082 4.523860 11.465639 21 C 5.794075 4.354066 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247058 7.169026 2.303136 7.766413 24 C 9.310730 7.570254 7.251711 1.377638 6.860399 25 C 10.641959 8.983434 8.579007 2.458567 5.385952 26 C 11.818002 10.044656 9.751689 3.743064 4.826412 27 C 13.053036 11.344689 10.983422 4.878416 3.505829 28 C 13.233963 11.694339 11.182577 5.072164 2.591219 29 C 12.203708 10.805769 10.184403 4.219818 3.506383 30 C 10.876507 9.433842 8.845789 2.835659 4.827577 31 C 14.593095 13.098941 12.550480 6.472189 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197465 33 H 2.149049 3.226986 2.129020 7.346408 14.521544 34 H 5.902278 4.281497 4.497593 4.105157 11.208082 35 H 7.472412 6.986922 6.609103 5.580769 11.050873 36 H 6.048108 4.897399 4.045267 2.566000 9.703492 37 H 10.040380 8.016916 8.055383 3.346183 7.734632 38 H 11.857685 9.960250 9.809182 4.102894 5.626936 39 H 13.960909 12.182275 11.890206 5.843238 3.488146 40 H 12.523116 11.279119 10.552434 4.848434 3.489157 41 H 10.101780 8.806676 8.111398 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953968 12.122439 43 H 4.151282 2.777997 2.083207 5.076894 12.376329 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722387 4.145093 2.695377 1.567214 0.000000 16 C 5.119113 5.058556 3.898469 2.589744 1.478807 17 C 5.840237 5.742627 4.984929 3.820047 2.449962 18 C 6.404633 5.876224 5.301486 4.368021 2.816773 19 C 5.879502 4.964882 4.502340 3.883117 2.436575 20 C 4.945184 3.923186 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687446 23 C 8.502750 8.397951 6.064489 4.789599 4.902268 24 C 8.809126 8.383293 6.024073 4.833443 4.741533 25 C 10.211660 9.655735 7.300488 6.185181 5.973812 26 C 11.292597 10.882777 8.498277 7.339366 7.182943 27 C 12.585344 12.073092 9.696012 8.585194 8.356604 28 C 12.903629 12.176256 9.858061 8.844192 8.509085 29 C 11.978361 11.100999 8.854023 7.920749 7.523662 30 C 10.614372 9.797958 7.527572 6.552804 6.198308 31 C 14.300184 13.511612 11.214429 10.236632 9.864603 32 H 1.080583 3.137030 4.464561 4.892513 5.502617 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195889 5.483391 4.174777 2.766820 2.218762 35 H 7.461604 6.923773 6.344805 5.376467 3.812834 36 H 5.974545 4.904119 2.751062 2.175347 2.208846 37 H 9.267812 9.315378 7.002115 5.728811 5.881811 38 H 11.217758 11.003840 8.617460 7.404304 7.351767 39 H 13.433024 13.014270 10.619991 9.482266 9.289098 40 H 12.408874 11.374634 9.222752 8.393192 7.925099 41 H 9.943199 8.982213 6.796805 5.918972 5.502706 42 H 4.148554 2.668223 1.085169 2.174632 2.906552 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639135 3.742175 4.081579 3.659907 2.647775 22 C 3.118966 4.178462 4.709150 4.631646 3.880466 23 C 4.785139 5.668902 6.416720 6.694776 6.158037 24 C 4.863317 5.629847 6.078383 6.235085 5.775625 25 C 6.109149 6.701990 6.964759 7.140299 6.829940 26 C 7.157716 7.722980 8.095739 8.395604 8.120361 27 C 8.362831 8.826858 9.067009 9.361600 9.176832 28 C 8.660515 9.039409 9.057557 9.244969 9.132620 29 C 7.824140 8.191396 8.068060 8.127045 8.012962 30 C 6.522377 6.990575 6.963787 6.999166 6.783700 31 C 10.020169 10.327437 10.262242 10.451543 10.408351 32 H 5.667118 6.319751 7.009587 6.635765 5.801748 33 H 5.513833 6.104633 5.988968 4.901060 3.914422 34 H 1.081342 2.107931 3.395055 3.852324 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478052 4.396281 4.401357 3.723678 2.718978 37 H 5.620594 6.454105 7.289136 7.668452 7.171266 38 H 7.193214 7.819354 8.373742 8.754157 8.428577 39 H 9.210399 9.666836 9.977733 10.339401 10.163872 40 H 8.327843 8.616869 8.316805 8.281054 8.233423 41 H 5.995801 6.453141 6.283367 6.169549 5.937889 42 H 4.304063 5.235826 5.257137 4.249772 2.949834 43 H 4.681011 5.871120 6.284428 5.534264 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228454 32 H 6.332616 7.343034 9.050655 9.479271 10.912340 33 H 5.011421 6.459032 8.787384 8.609847 9.786635 34 H 2.953468 3.075179 4.323904 4.700237 6.035548 35 H 4.926036 5.369081 6.841651 6.419996 7.126892 36 H 1.084759 2.125342 4.475127 3.907338 4.938963 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475676 6.206995 7.351039 43 H 3.057452 4.072794 6.035224 6.085982 7.359060 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248399 13.644701 12.777357 11.402820 33 H 11.074522 12.194874 12.175697 11.024132 9.776408 34 H 6.941792 8.218894 8.687034 7.990288 6.669784 35 H 8.193566 9.051958 8.975050 8.017408 7.039123 36 H 6.269777 7.328696 7.303784 6.204597 4.915551 37 H 2.911850 4.247454 5.289309 5.314832 4.315988 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631295 9.739449 9.746847 8.640149 7.374342 43 H 8.484737 9.690231 9.914087 8.977514 7.664043 31 32 33 34 35 31 C 0.000000 32 H 15.055509 0.000000 33 H 13.462522 4.166214 0.000000 34 H 10.077497 5.610827 6.084717 0.000000 35 H 10.094114 8.033223 6.981918 4.187721 0.000000 36 H 8.617834 6.902242 4.883700 3.962511 5.180001 37 H 6.628637 9.736495 9.759991 5.033677 7.658882 38 H 4.579181 11.773221 11.295929 6.817656 8.522647 39 H 2.673493 14.053231 13.177069 8.986858 9.937846 40 H 2.673744 13.256420 11.197349 8.613163 8.210502 41 H 4.593721 10.783827 8.886300 6.289761 6.408386 42 H 11.049285 5.198523 2.576442 4.789095 6.246652 43 H 11.269312 4.796670 3.546156 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633187 2.243273 0.000000 39 H 8.332284 4.693942 2.450941 0.000000 40 H 6.513253 6.336644 4.950816 4.297747 0.000000 41 H 4.096865 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477380 8.881620 10.716313 8.886706 43 H 3.193496 6.906273 8.548501 10.574652 9.391830 41 42 43 41 H 0.000000 42 H 6.536006 0.000000 43 H 7.008080 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200914 0.0637572 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3197425027 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2075 262. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3275 2664. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001057 0.000000060 -0.000000511 2 9 0.000000649 0.000001942 -0.000000476 3 9 0.000001323 -0.000000155 0.000000673 4 8 -0.000000476 -0.000000037 -0.000000192 5 1 -0.000000424 0.000000052 -0.000000206 6 7 0.000000888 -0.000000194 0.000000444 7 7 0.000000068 -0.000000085 0.000000098 8 7 0.000000389 -0.000000479 0.000000327 9 7 -0.000000274 -0.000000211 0.000000080 10 7 -0.000000626 -0.000000459 0.000000031 11 6 0.000000320 -0.000000060 0.000000154 12 6 0.000000863 -0.000000480 0.000000671 13 6 0.000000259 -0.000000713 0.000000333 14 6 0.000000113 -0.000000215 0.000000061 15 6 0.000000538 0.000000277 0.000000164 16 6 0.000000310 0.000000901 -0.000000203 17 6 0.000000691 0.000001346 -0.000000186 18 6 0.000001378 0.000001344 0.000000075 19 6 0.000001588 0.000000593 0.000000431 20 6 0.000001100 0.000000426 0.000000348 21 6 0.000000108 -0.000000205 0.000000080 22 6 -0.000000382 -0.000000166 -0.000000042 23 6 -0.000001204 0.000000110 -0.000000549 24 6 -0.000000700 -0.000000122 -0.000000343 25 6 -0.000000714 -0.000000202 -0.000000275 26 6 -0.000001217 -0.000000077 -0.000000502 27 6 -0.000001169 -0.000000092 -0.000000443 28 6 -0.000000667 -0.000000321 -0.000000101 29 6 -0.000000200 -0.000000518 0.000000152 30 6 -0.000000201 -0.000000372 0.000000062 31 6 -0.000000587 -0.000000539 -0.000000350 32 1 0.000000163 0.000000249 -0.000000037 33 1 0.000001250 -0.000000719 0.000000831 34 1 -0.000000116 0.000000911 -0.000000414 35 1 0.000001523 0.000001596 0.000000092 36 1 0.000000391 -0.000000554 0.000000400 37 1 -0.000001588 0.000000213 -0.000000805 38 1 -0.000001590 0.000000075 -0.000000745 39 1 -0.000001532 -0.000000068 -0.000000674 40 1 0.000000214 -0.000000627 0.000000322 41 1 0.000000151 -0.000000482 0.000000251 42 1 0.000000607 -0.000000894 0.000000620 43 1 -0.000000159 -0.000001048 0.000000351 ------------------------------------------------------------------- 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 0.000000143 RMS 0.000000039 Search for a local minimum. Step number 169 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 2.23D-11 DEPred=-1.07D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.96442004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65111 0.34889 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 -0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 0.00000 -0.00000 1.73458 D7 2.95564 0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02773 -0.00000 0.00000 -0.00000 -0.00000 -3.02773 D22 1.18529 -0.00000 0.00000 -0.00000 -0.00000 1.18529 D23 2.25164 -0.00000 0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 -0.00000 0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 -0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 -0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 -0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 -0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 0.00000 0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84763 D68 0.47167 0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09333 -0.00000 -0.00000 -0.00001 -0.00001 -0.09333 D76 3.02134 -0.00000 -0.00000 -0.00000 -0.00001 3.02133 D77 1.24515 -0.00000 -0.00000 -0.00001 -0.00001 1.24514 D78 -1.92337 -0.00000 -0.00000 -0.00000 -0.00001 -1.92338 D79 -2.68965 -0.00000 -0.00000 -0.00000 -0.00001 -2.68966 D80 0.42501 -0.00000 -0.00000 -0.00000 -0.00001 0.42501 D81 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 -0.00000 0.00000 -0.00000 3.14029 D84 -0.00079 0.00000 -0.00000 0.00000 -0.00000 -0.00079 D85 -3.13926 -0.00000 -0.00000 0.00000 -0.00000 -3.13926 D86 0.00232 -0.00000 -0.00000 0.00000 -0.00000 0.00232 D87 0.00179 -0.00000 -0.00000 0.00000 -0.00000 0.00179 D88 -3.13981 -0.00000 -0.00000 0.00000 -0.00000 -3.13981 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000028 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.360380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728838 5.277929 7.316782 2 9 0 -1.125663 7.880343 3.771373 3 9 0 3.832381 9.717969 3.954485 4 8 0 3.138736 5.678175 4.877465 5 1 0 3.377154 5.429820 3.958303 6 7 0 5.322737 7.403085 0.970481 7 7 0 4.498316 5.999968 2.520852 8 7 0 4.998405 7.112419 3.111062 9 7 0 2.015989 7.547901 8.471431 10 7 0 -0.444566 9.372467 15.439497 11 6 0 4.713133 6.224587 1.238922 12 6 0 5.480128 7.934845 2.169660 13 6 0 4.933348 7.261384 4.555587 14 6 0 3.529276 6.988479 5.058572 15 6 0 2.380153 8.045003 4.919171 16 6 0 1.043549 7.521107 4.564356 17 6 0 0.089442 8.349184 4.105271 18 6 0 0.282156 9.779915 4.196190 19 6 0 1.557741 10.217362 4.183379 20 6 0 2.589053 9.396524 4.382480 21 6 0 3.037546 7.616457 6.290601 22 6 0 2.288291 6.928973 7.362204 23 6 0 1.086611 5.483348 8.893702 24 6 0 1.331606 6.744127 9.356560 25 6 0 0.942202 7.293463 10.668428 26 6 0 0.248480 6.521585 11.607211 27 6 0 -0.110326 7.050888 12.833850 28 6 0 0.222763 8.373317 13.143677 29 6 0 0.915580 9.154615 12.215017 30 6 0 1.269272 8.614603 10.990463 31 6 0 -0.146566 8.926235 14.413887 32 1 0 4.420051 5.514102 0.479335 33 1 0 5.925485 8.891623 2.398544 34 1 0 0.837031 6.467205 4.690621 35 1 0 -0.579573 10.399897 4.437300 36 1 0 3.644156 8.421690 6.691007 37 1 0 0.575973 4.668840 9.384835 38 1 0 -0.017306 5.494939 11.384298 39 1 0 -0.647528 6.444867 13.553992 40 1 0 1.173564 10.179495 12.455443 41 1 0 1.805848 9.213421 10.265648 42 1 0 5.276791 8.258752 4.810332 43 1 0 5.594743 6.525088 5.018724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243153 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744249 5.129850 4.312246 0.981520 0.000000 6 N 7.596574 7.046605 4.060065 4.796843 4.075064 7 N 5.585006 6.060425 4.040087 2.739640 1.910062 8 N 5.634137 6.207248 2.976553 2.938639 2.485439 9 N 2.562897 5.663129 5.330224 4.203931 5.167917 10 N 9.352401 11.782845 12.260389 11.749228 12.726658 11 C 6.836853 6.576198 4.511510 4.002035 3.132335 12 C 6.901032 6.797421 3.013338 4.231652 3.727853 13 C 4.671955 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911289 2.959898 1.379209 1.913936 15 C 3.718796 3.692600 2.416279 2.485772 2.959132 16 C 3.616257 2.337382 3.602184 2.807889 3.191628 17 C 4.736458 1.344537 3.988220 4.126593 4.399243 18 C 5.665586 2.402249 3.558983 5.044647 5.344056 19 C 5.851964 3.582187 2.340037 4.856493 5.126547 20 C 5.129612 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873238 3.241227 2.400860 3.215016 22 C 1.743845 5.045221 4.666398 2.908898 3.875517 23 C 1.715031 6.072726 7.061667 4.514348 5.441289 24 C 2.543270 6.206728 6.654325 4.946137 5.920545 25 C 3.989323 7.224255 7.701195 6.400717 7.377530 26 C 4.705945 8.070617 9.034680 7.372544 8.335848 27 C 6.079799 9.156822 10.074790 8.703150 9.672938 28 C 6.767746 9.481632 9.963869 9.170439 10.148175 29 C 6.299427 8.779839 8.778468 8.418298 9.386521 30 C 4.984027 7.641342 7.569144 7.034647 8.002331 31 C 8.197326 10.738511 11.218643 10.596530 11.574142 32 H 7.351808 6.869611 5.485848 4.583910 3.632899 33 H 7.406733 7.254380 2.735851 4.923135 4.572845 34 H 3.017684 2.587304 4.481237 2.440353 2.839838 35 H 6.313061 2.662673 4.490376 6.026129 6.370777 36 H 3.734068 5.618584 3.033863 3.327350 4.060818 37 H 2.444776 6.687322 8.098556 5.282320 6.154101 38 H 4.431794 8.054516 9.373164 7.234159 8.165293 39 H 6.775813 9.898931 11.087530 9.497670 10.454933 40 H 7.123167 9.272842 8.919002 9.030478 9.980812 41 H 4.918316 7.248894 6.647721 6.580812 7.521120 42 H 5.268355 6.497233 2.224435 3.351889 3.512467 43 H 4.667086 6.968246 3.799081 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630795 6.149635 0.000000 10 N 15.700085 14.237177 13.664701 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201549 14.603333 13 C 3.608974 2.433222 1.453643 4.891514 12.322260 14 C 4.483402 2.890712 2.442641 3.774997 11.368307 15 C 4.966188 3.797462 3.315753 3.605312 10.973533 16 C 5.589394 4.292457 4.233199 4.026362 11.131518 17 C 6.173281 5.240932 5.159066 4.839111 11.392846 18 C 6.439098 5.905148 5.525943 5.125012 11.274133 19 C 5.693687 5.403461 4.756964 5.071824 11.463999 20 C 4.805056 4.318279 3.555083 4.523862 11.465646 21 C 5.794075 4.354066 3.769415 2.409212 9.945399 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247058 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860399 25 C 10.641959 8.983433 8.579006 2.458567 5.385952 26 C 11.818002 10.044656 9.751688 3.743064 4.826412 27 C 13.053037 11.344688 10.983421 4.878416 3.505829 28 C 13.233964 11.694338 11.182575 5.072164 2.591219 29 C 12.203708 10.805768 10.184401 4.219818 3.506383 30 C 10.876507 9.433841 8.845788 2.835659 4.827576 31 C 14.593095 13.098940 12.550478 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197466 33 H 2.149049 3.226986 2.129020 7.346408 14.521543 34 H 5.902277 4.281497 4.497592 4.105164 11.208094 35 H 7.472415 6.986924 6.609105 5.580774 11.050890 36 H 6.048108 4.897399 4.045267 2.565998 9.703489 37 H 10.040380 8.016916 8.055384 3.346183 7.734632 38 H 11.857685 9.960250 9.809181 4.102894 5.626935 39 H 13.960910 12.182274 11.890204 5.843238 3.488146 40 H 12.523116 11.279118 10.552432 4.848434 3.489157 41 H 10.101781 8.806676 8.111396 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953967 12.122435 43 H 4.151282 2.777997 2.083207 5.076890 12.376320 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722388 4.145093 2.695377 1.567214 0.000000 16 C 5.119113 5.058556 3.898470 2.589745 1.478807 17 C 5.840239 5.742627 4.984929 3.820047 2.449962 18 C 6.404636 5.876226 5.301486 4.368021 2.816774 19 C 5.879505 4.964884 4.502340 3.883117 2.436574 20 C 4.945185 3.923187 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397951 6.064490 4.789599 4.902267 24 C 8.809126 8.383292 6.024072 4.833443 4.741535 25 C 10.211660 9.655735 7.300486 6.185180 5.973815 26 C 11.292597 10.882777 8.498276 7.339366 7.182946 27 C 12.585344 12.073091 9.696009 8.585194 8.356608 28 C 12.903629 12.176256 9.858057 8.844191 8.509090 29 C 11.978361 11.100998 8.854019 7.920749 7.523668 30 C 10.614373 9.797957 7.527568 6.552803 6.198313 31 C 14.300184 13.511611 11.214424 10.236631 9.864608 32 H 1.080583 3.137030 4.464561 4.892513 5.502617 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195888 5.483390 4.174777 2.766820 2.218762 35 H 7.461607 6.923775 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002116 5.728811 5.881810 38 H 11.217758 11.003840 8.617459 7.404304 7.351768 39 H 13.433024 13.014270 10.619988 9.482266 9.289101 40 H 12.408875 11.374633 9.222747 8.393191 7.925105 41 H 9.943200 8.982212 6.796801 5.918971 5.502712 42 H 4.148554 2.668223 1.085169 2.174632 2.906552 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639135 3.742175 4.081578 3.659906 2.647774 22 C 3.118967 4.178463 4.709150 4.631645 3.880467 23 C 4.785139 5.668901 6.416717 6.694774 6.158036 24 C 4.863321 5.629851 6.078386 6.235087 5.775626 25 C 6.109156 6.701998 6.964766 7.140304 6.829944 26 C 7.157722 7.722987 8.095745 8.395607 8.120363 27 C 8.362838 8.826867 9.067017 9.361606 9.176836 28 C 8.660525 9.039421 9.057569 9.244977 9.132626 29 C 7.824151 8.191411 8.068074 8.127055 8.012969 30 C 6.522387 6.990588 6.963799 6.999175 6.783706 31 C 10.020180 10.327451 10.262256 10.451553 10.408357 32 H 5.667119 6.319753 7.009591 6.635768 5.801749 33 H 5.513833 6.104633 5.988970 4.901062 3.914422 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478052 4.396281 4.401356 3.723676 2.718978 37 H 5.620593 6.454103 7.289133 7.668449 7.171265 38 H 7.193217 7.819358 8.373744 8.754158 8.428578 39 H 9.210406 9.666844 9.977740 10.339406 10.163875 40 H 8.327855 8.616886 8.316821 8.281066 8.233431 41 H 5.995812 6.453155 6.283381 6.169559 5.937896 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343034 9.050654 9.479271 10.912341 33 H 5.011421 6.459032 8.787384 8.609847 9.786634 34 H 2.953469 3.075182 4.323905 4.700242 6.035556 35 H 4.926034 5.369080 6.841648 6.419999 7.126899 36 H 1.084759 2.125342 4.475127 3.907337 4.938961 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228562 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475677 6.206994 7.351036 43 H 3.057451 4.072793 6.035224 6.085979 7.359055 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248399 13.644702 12.777359 11.402821 33 H 11.074521 12.194873 12.175695 11.024131 9.776407 34 H 6.941799 8.218902 8.687044 7.990299 6.669795 35 H 8.193571 9.051967 8.975063 8.017425 7.039137 36 H 6.269775 7.328694 7.303781 6.204595 4.915548 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631294 9.739446 9.746844 8.640144 7.374338 43 H 8.484733 9.690226 9.914079 8.977505 7.664035 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462521 4.166214 0.000000 34 H 10.077509 5.610826 6.084716 0.000000 35 H 10.094130 8.033227 6.981919 4.187721 0.000000 36 H 8.617831 6.902242 4.883701 3.962512 5.179999 37 H 6.628637 9.736495 9.759991 5.033678 7.658877 38 H 4.579181 11.773221 11.295929 6.817661 8.522649 39 H 2.673493 14.053232 13.177068 8.986866 9.937854 40 H 2.673744 13.256422 11.197347 8.613176 8.210522 41 H 4.593721 10.783828 8.886298 6.289773 6.408401 42 H 11.049280 5.198523 2.576441 4.789095 6.246651 43 H 11.269304 4.796670 3.546156 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633186 2.243273 0.000000 39 H 8.332283 4.693942 2.450941 0.000000 40 H 6.513250 6.336644 4.950816 4.297747 0.000000 41 H 4.096862 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477381 8.881619 10.716311 8.886700 43 H 3.193496 6.906274 8.548499 10.574647 9.391820 41 42 43 41 H 0.000000 42 H 6.536002 0.000000 43 H 7.008072 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200911 0.0637571 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3195615141 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3427 2653. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2138 1797. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 2 cycles NFock= 2 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 -0.000000984 0.000000047 -0.000000487 2 9 0.000000593 0.000001928 -0.000000452 3 9 0.000001388 -0.000000132 0.000000637 4 8 -0.000000473 -0.000000006 -0.000000210 5 1 -0.000000423 0.000000042 -0.000000212 6 7 0.000000848 -0.000000166 0.000000405 7 7 0.000000051 -0.000000104 0.000000082 8 7 0.000000415 -0.000000488 0.000000339 9 7 -0.000000337 -0.000000225 -0.000000007 10 7 -0.000000673 -0.000000454 -0.000000023 11 6 0.000000276 -0.000000026 0.000000179 12 6 0.000000924 -0.000000525 0.000000671 13 6 0.000000244 -0.000000707 0.000000365 14 6 0.000000051 -0.000000231 0.000000093 15 6 0.000000525 0.000000252 0.000000086 16 6 0.000000339 0.000000887 -0.000000187 17 6 0.000000781 0.000001430 -0.000000182 18 6 0.000001367 0.000001237 0.000000127 19 6 0.000001494 0.000000788 0.000000381 20 6 0.000001066 0.000000290 0.000000419 21 6 0.000000144 -0.000000249 0.000000108 22 6 -0.000000364 -0.000000132 -0.000000054 23 6 -0.000001144 0.000000081 -0.000000544 24 6 -0.000000725 -0.000000079 -0.000000332 25 6 -0.000000697 -0.000000199 -0.000000262 26 6 -0.000001181 -0.000000095 -0.000000469 27 6 -0.000001126 -0.000000012 -0.000000409 28 6 -0.000000711 -0.000000300 -0.000000056 29 6 -0.000000291 -0.000000535 0.000000192 30 6 -0.000000219 -0.000000368 0.000000063 31 6 -0.000000523 -0.000000576 -0.000000407 32 1 0.000000147 0.000000269 -0.000000040 33 1 0.000001258 -0.000000716 0.000000831 34 1 -0.000000114 0.000000957 -0.000000410 35 1 0.000001556 0.000001585 0.000000079 36 1 0.000000390 -0.000000563 0.000000398 37 1 -0.000001588 0.000000192 -0.000000791 38 1 -0.000001557 0.000000055 -0.000000734 39 1 -0.000001512 -0.000000077 -0.000000678 40 1 0.000000177 -0.000000627 0.000000293 41 1 0.000000138 -0.000000474 0.000000231 42 1 0.000000606 -0.000000906 0.000000618 43 1 -0.000000137 -0.000001067 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 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 0.000000252 RMS 0.000000049 Search for a local minimum. Step number 170 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -1.59D-11 DEPred=-4.36D-12 R= 3.65D+00 Trust test= 3.65D+00 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-5.40302316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62190 0.37810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11431 -0.00000 -0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 -0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 0.00000 1.73458 D7 2.95564 -0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 0.00000 0.00000 0.00000 0.00000 -0.54577 D36 -0.92431 0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85795 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03862 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89627 D51 2.31863 -0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49313 D57 1.19642 0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 0.00000 0.00000 -0.25824 D72 2.69313 -0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09333 0.00000 0.00000 0.00002 0.00002 -0.09331 D76 3.02133 0.00000 0.00000 0.00002 0.00002 3.02135 D77 1.24514 0.00000 0.00000 0.00002 0.00002 1.24516 D78 -1.92338 0.00000 0.00000 0.00002 0.00002 -1.92336 D79 -2.68966 0.00000 0.00000 0.00002 0.00002 -2.68964 D80 0.42501 0.00000 0.00000 0.00002 0.00002 0.42502 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D84 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13926 -0.00000 0.00000 -0.00001 -0.00001 -3.13927 D86 0.00232 0.00000 0.00000 -0.00001 -0.00001 0.00231 D87 0.00179 0.00000 0.00000 -0.00001 -0.00001 0.00178 D88 -3.13981 0.00000 0.00000 -0.00001 -0.00001 -3.13982 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D93 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D95 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D96 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000019 0.000004 NO Predicted change in Energy=-1.298128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728874 5.277916 7.316795 2 9 0 -1.125662 7.880353 3.771408 3 9 0 3.832388 9.717966 3.954489 4 8 0 3.138738 5.678171 4.877461 5 1 0 3.377150 5.429819 3.958296 6 7 0 5.322718 7.403091 0.970469 7 7 0 4.498300 5.999972 2.520840 8 7 0 4.998398 7.112417 3.111051 9 7 0 2.015998 7.547897 8.471432 10 7 0 -0.444608 9.372482 15.439474 11 6 0 4.713109 6.224595 1.238909 12 6 0 5.480120 7.934845 2.169649 13 6 0 4.933352 7.261376 4.555577 14 6 0 3.529283 6.988474 5.058570 15 6 0 2.380162 8.045002 4.919181 16 6 0 1.043554 7.521110 4.564375 17 6 0 0.089446 8.349190 4.105297 18 6 0 0.282165 9.779921 4.196216 19 6 0 1.557751 10.217365 4.183396 20 6 0 2.589062 9.396523 4.382490 21 6 0 3.037563 7.616449 6.290604 22 6 0 2.288310 6.928965 7.362210 23 6 0 1.086640 5.483336 8.893712 24 6 0 1.331620 6.744121 9.356563 25 6 0 0.942205 7.293461 10.668426 26 6 0 0.248479 6.521584 11.607208 27 6 0 -0.110338 7.050893 12.833842 28 6 0 0.222743 8.373324 13.143664 29 6 0 0.915564 9.154620 12.215006 30 6 0 1.269267 8.614604 10.990457 31 6 0 -0.146598 8.926246 14.413868 32 1 0 4.420018 5.514115 0.479321 33 1 0 5.925482 8.891619 2.398534 34 1 0 0.837034 6.467209 4.690642 35 1 0 -0.579561 10.399905 4.437331 36 1 0 3.644179 8.421679 6.691009 37 1 0 0.576009 4.668827 9.384848 38 1 0 -0.017302 5.494937 11.384297 39 1 0 -0.647543 6.444873 13.553982 40 1 0 1.173541 10.179502 12.455428 41 1 0 1.805845 9.213421 10.265644 42 1 0 5.276799 8.258742 4.810324 43 1 0 5.594748 6.525077 5.018706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243169 0.000000 3 F 5.953480 5.290804 0.000000 4 O 2.845747 4.925248 4.201544 0.000000 5 H 3.744249 5.129850 4.312246 0.981520 0.000000 6 N 7.596575 7.046606 4.060062 4.796843 4.075065 7 N 5.585004 6.060421 4.040083 2.739640 1.910061 8 N 5.634134 6.207247 2.976550 2.938639 2.485439 9 N 2.562897 5.663107 5.330220 4.203932 5.167918 10 N 9.352401 11.782786 12.260381 11.749230 12.726659 11 C 6.836853 6.576195 4.511506 4.002035 3.132335 12 C 6.901031 6.797423 3.013336 4.231653 3.727854 13 C 4.671950 6.140823 2.758308 2.414702 2.476512 14 C 3.356644 4.911288 2.959898 1.379209 1.913936 15 C 3.718803 3.692600 2.416279 2.485773 2.959133 16 C 3.616268 2.337382 3.602185 2.807889 3.191629 17 C 4.736473 1.344537 3.988221 4.126592 4.399242 18 C 5.665601 2.402249 3.558983 5.044646 5.344055 19 C 5.851976 3.582187 2.340037 4.856492 5.126546 20 C 5.129619 4.058494 1.353651 3.791211 4.066419 21 C 2.869577 4.873237 3.241228 2.400861 3.215016 22 C 1.743846 5.045216 4.666397 2.908898 3.875517 23 C 1.715031 6.072724 7.061668 4.514348 5.441289 24 C 2.543270 6.206708 6.654323 4.946138 5.920546 25 C 3.989324 7.224221 7.701191 6.400718 7.377531 26 C 4.705945 8.070581 9.034676 7.372546 8.335849 27 C 6.079799 9.156778 10.074784 8.703152 9.672939 28 C 6.767746 9.481582 9.963862 9.170441 10.148176 29 C 6.299428 8.779790 8.778461 8.418300 9.386523 30 C 4.984027 7.641301 7.569138 7.034649 8.002332 31 C 8.197326 10.738455 11.218635 10.596532 11.574143 32 H 7.351810 6.869607 5.485843 4.583910 3.632899 33 H 7.406731 7.254384 2.735852 4.923136 4.572845 34 H 3.017694 2.587305 4.481238 2.440353 2.839841 35 H 6.313079 2.662672 4.490376 6.026129 6.370776 36 H 3.734066 5.618584 3.033863 3.327350 4.060818 37 H 2.444776 6.687323 8.098557 5.282319 6.154101 38 H 4.431794 8.054487 9.373161 7.234161 8.165294 39 H 6.775813 9.898886 11.087524 9.497672 10.454935 40 H 7.123167 9.272790 8.918994 9.030480 9.980813 41 H 4.918316 7.248855 6.647715 6.580814 7.521122 42 H 5.268349 6.497233 2.224435 3.351889 3.512467 43 H 4.667077 6.968245 3.799080 2.601765 2.691059 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630795 6.149637 0.000000 10 N 15.700085 14.237179 13.664707 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831661 15.432669 12 C 1.321201 2.197962 1.339657 7.201551 14.603337 13 C 3.608974 2.433222 1.453643 4.891519 12.322273 14 C 4.483402 2.890711 2.442641 3.774998 11.368309 15 C 4.966187 3.797460 3.315752 3.605304 10.973517 16 C 5.589395 4.292454 4.233199 4.026345 11.131485 17 C 6.173280 5.240928 5.159064 4.839092 11.392801 18 C 6.439095 5.905141 5.525940 5.124996 11.274088 19 C 5.693682 5.403455 4.756961 5.071814 11.463967 20 C 4.805053 4.318274 3.555081 4.523855 11.465627 21 C 5.794074 4.354064 3.769414 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247057 7.169026 2.303136 7.766413 24 C 9.310730 7.570254 7.251712 1.377638 6.860398 25 C 10.641959 8.983434 8.579009 2.458567 5.385952 26 C 11.818002 10.044657 9.751692 3.743064 4.826412 27 C 13.053037 11.344690 10.983425 4.878416 3.505828 28 C 13.233963 11.694340 11.182580 5.072164 2.591219 29 C 12.203708 10.805770 10.184406 4.219818 3.506383 30 C 10.876507 9.433842 8.845792 2.835659 4.827576 31 C 14.593095 13.098942 12.550484 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590077 16.197462 33 H 2.149049 3.226985 2.129020 7.346410 14.521549 34 H 5.902281 4.281497 4.497594 4.105145 11.208060 35 H 7.472411 6.986918 6.609101 5.580757 11.050835 36 H 6.048107 4.897397 4.045266 2.566003 9.703496 37 H 10.040380 8.016915 8.055383 3.346183 7.734631 38 H 11.857685 9.960251 9.809184 4.102894 5.626935 39 H 13.960910 12.182276 11.890209 5.843237 3.488146 40 H 12.523116 11.279120 10.552437 4.848434 3.489157 41 H 10.101780 8.806677 8.111400 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953972 12.122448 43 H 4.151282 2.777998 2.083207 5.076901 12.376345 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722386 4.145094 2.695377 1.567214 0.000000 16 C 5.119112 5.058558 3.898469 2.589744 1.478807 17 C 5.840235 5.742628 4.984929 3.820047 2.449962 18 C 6.404629 5.876225 5.301486 4.368021 2.816774 19 C 5.879498 4.964882 4.502340 3.883118 2.436575 20 C 4.945180 3.923186 3.175611 2.672041 1.469110 21 C 5.501303 4.801014 2.594303 1.467668 1.580075 22 C 6.623488 6.177550 3.870908 2.617309 2.687445 23 C 8.502750 8.397951 6.064489 4.789598 4.902267 24 C 8.809125 8.383294 6.024076 4.833443 4.741529 25 C 10.211659 9.655737 7.300493 6.185181 5.973805 26 C 11.292597 10.882779 8.498283 7.339367 7.182936 27 C 12.585344 12.073094 9.696018 8.585195 8.356596 28 C 12.903628 12.176259 9.858068 8.844193 8.509076 29 C 11.978360 11.101001 8.854030 7.920751 7.523654 30 C 10.614372 9.797960 7.527578 6.552805 6.198300 31 C 14.300183 13.511615 11.214436 10.236633 9.864593 32 H 1.080583 3.137030 4.464561 4.892512 5.502614 33 H 3.150809 1.079886 2.880078 4.054569 4.431672 34 H 5.195891 5.483394 4.174777 2.766820 2.218762 35 H 7.461600 6.923773 6.344805 5.376467 3.812834 36 H 5.974544 4.904119 2.751061 2.175347 2.208846 37 H 9.267812 9.315378 7.002114 5.728810 5.881812 38 H 11.217758 11.003842 8.617464 7.404305 7.351761 39 H 13.433024 13.014273 10.619997 9.482267 9.289090 40 H 12.408873 11.374637 9.222759 8.393193 7.925090 41 H 9.943199 8.982215 6.796810 5.918973 5.502700 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639134 3.742175 4.081580 3.659908 2.647775 22 C 3.118963 4.178459 4.709149 4.631645 3.880466 23 C 4.785137 5.668901 6.416720 6.694777 6.158037 24 C 4.863307 5.629835 6.078374 6.235079 5.775621 25 C 6.109135 6.701972 6.964743 7.140288 6.829934 26 C 7.157701 7.722959 8.095721 8.395592 8.120353 27 C 8.362813 8.826833 9.066986 9.361585 9.176823 28 C 8.660496 9.039382 9.057532 9.244952 9.132610 29 C 7.824122 8.191372 8.068036 8.127028 8.012953 30 C 6.522362 6.990555 6.963767 6.999153 6.783692 31 C 10.020149 10.327408 10.262213 10.451524 10.408340 32 H 5.667117 6.319748 7.009582 6.635760 5.801743 33 H 5.513836 6.104637 5.988971 4.901062 3.914423 34 H 1.081342 2.107931 3.395055 3.852324 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478052 4.396281 4.401358 3.723680 2.718980 37 H 5.620594 6.454106 7.289138 7.668454 7.171268 38 H 7.193200 7.819335 8.373726 8.754147 8.428571 39 H 9.210381 9.666810 9.977710 10.339385 10.163863 40 H 8.327825 8.616844 8.316779 8.281036 8.233413 41 H 5.995787 6.453123 6.283349 6.169537 5.937882 42 H 4.304063 5.235826 5.257137 4.249772 2.949834 43 H 4.681011 5.871120 6.284428 5.534264 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332615 7.343033 9.050654 9.479270 10.912338 33 H 5.011422 6.459033 8.787384 8.609848 9.786638 34 H 2.953466 3.075174 4.323900 4.700225 6.035533 35 H 4.926036 5.369080 6.841652 6.419986 7.126873 36 H 1.084759 2.125343 4.475127 3.907340 4.938966 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725780 4.038933 2.673717 2.143445 42 H 2.760063 4.148674 6.475675 6.206997 7.351043 43 H 3.057452 4.072795 6.035224 6.085987 7.359069 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452618 3.717733 32 H 11.926718 13.248396 13.644698 12.777355 11.402818 33 H 11.074524 12.194878 12.175700 11.024136 9.776411 34 H 6.941775 8.218875 8.687014 7.990270 6.669768 35 H 8.193544 9.051931 8.975019 8.017379 7.039100 36 H 6.269780 7.328700 7.303788 6.204602 4.915555 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631301 9.739455 9.746855 8.640156 7.374348 43 H 8.484748 9.690244 9.914101 8.977527 7.664054 31 32 33 34 35 31 C 0.000000 32 H 15.055505 0.000000 33 H 13.462526 4.166214 0.000000 34 H 10.077476 5.610828 6.084721 0.000000 35 H 10.094079 8.033217 6.981920 4.187721 0.000000 36 H 8.617838 6.902241 4.883700 3.962510 5.180002 37 H 6.628637 9.736495 9.759991 5.033675 7.658886 38 H 4.579181 11.773219 11.295931 6.817641 8.522628 39 H 2.673493 14.053229 13.177072 8.986838 9.937818 40 H 2.673744 13.256418 11.197353 8.613145 8.210471 41 H 4.593721 10.783825 8.886303 6.289747 6.408365 42 H 11.049293 5.198523 2.576442 4.789095 6.246652 43 H 11.269327 4.796671 3.546154 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633190 2.243273 0.000000 39 H 8.332288 4.693942 2.450941 0.000000 40 H 6.513258 6.336644 4.950816 4.297746 0.000000 41 H 4.096869 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477379 8.881624 10.716320 8.886713 43 H 3.193496 6.906272 8.548510 10.574665 9.391844 41 42 43 41 H 0.000000 42 H 6.536012 0.000000 43 H 7.008090 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200920 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3201609358 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000023 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2607 2480. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3173. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2168 1832. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001042 0.000000143 -0.000000485 2 9 0.000000668 0.000001968 -0.000000458 3 9 0.000001212 -0.000000212 0.000000704 4 8 -0.000000478 -0.000000085 -0.000000168 5 1 -0.000000448 0.000000075 -0.000000209 6 7 0.000000864 -0.000000228 0.000000524 7 7 0.000000028 -0.000000159 0.000000084 8 7 0.000000456 -0.000000479 0.000000356 9 7 -0.000000220 -0.000000189 0.000000035 10 7 -0.000000619 -0.000000463 0.000000024 11 6 0.000000354 -0.000000005 0.000000099 12 6 0.000000843 -0.000000421 0.000000568 13 6 0.000000251 -0.000000696 0.000000343 14 6 0.000000143 -0.000000157 0.000000079 15 6 0.000000477 0.000000338 0.000000111 16 6 0.000000368 0.000000873 -0.000000192 17 6 0.000000618 0.000001274 -0.000000217 18 6 0.000001326 0.000001366 0.000000074 19 6 0.000001689 0.000000619 0.000000436 20 6 0.000001229 0.000000397 0.000000351 21 6 0.000000069 -0.000000206 0.000000132 22 6 -0.000000344 -0.000000203 -0.000000147 23 6 -0.000001230 0.000000078 -0.000000557 24 6 -0.000000741 -0.000000173 -0.000000285 25 6 -0.000000729 -0.000000205 -0.000000261 26 6 -0.000001188 -0.000000094 -0.000000500 27 6 -0.000001187 -0.000000262 -0.000000495 28 6 -0.000000639 -0.000000345 -0.000000181 29 6 -0.000000141 -0.000000435 0.000000022 30 6 -0.000000220 -0.000000353 0.000000039 31 6 -0.000000667 -0.000000439 -0.000000119 32 1 0.000000170 0.000000247 -0.000000010 33 1 0.000001262 -0.000000732 0.000000836 34 1 -0.000000115 0.000000933 -0.000000420 35 1 0.000001493 0.000001600 0.000000102 36 1 0.000000375 -0.000000560 0.000000395 37 1 -0.000001582 0.000000218 -0.000000796 38 1 -0.000001567 0.000000084 -0.000000725 39 1 -0.000001526 -0.000000074 -0.000000647 40 1 0.000000201 -0.000000603 0.000000333 41 1 0.000000137 -0.000000478 0.000000258 42 1 0.000000611 -0.000000901 0.000000620 43 1 -0.000000163 -0.000001059 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001968 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 0.000000154 RMS 0.000000032 Search for a local minimum. Step number 171 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -1.27D-11 DEPred=-1.30D-11 R= 9.81D-01 Trust test= 9.81D-01 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.34090816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77175 0.22825 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 -0.00000 0.00000 -0.00000 2.79165 R33 2.04990 0.00000 -0.00000 0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 -0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11431 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 -0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 -0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 -0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 0.00000 -0.00000 -3.02772 D22 1.18529 -0.00000 -0.00000 0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00000 -0.00000 2.25165 D24 0.09529 -0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 -0.00000 -0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12561 0.00000 -0.00000 -0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 -0.00000 0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54577 -0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 0.00000 0.00000 -0.92431 D37 2.85795 -0.00000 -0.00000 0.00000 -0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03862 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89627 -0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49313 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 -0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 -0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84763 D68 0.47167 0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09331 -0.00000 -0.00000 -0.00001 -0.00001 -0.09333 D76 3.02135 -0.00000 -0.00000 -0.00001 -0.00001 3.02134 D77 1.24516 -0.00000 -0.00000 -0.00001 -0.00001 1.24515 D78 -1.92336 -0.00000 -0.00000 -0.00001 -0.00001 -1.92337 D79 -2.68964 -0.00000 -0.00000 -0.00001 -0.00001 -2.68965 D80 0.42502 -0.00000 -0.00000 -0.00001 -0.00001 0.42501 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13927 0.00000 0.00000 0.00001 0.00001 -3.13926 D86 0.00231 -0.00000 0.00000 0.00001 0.00001 0.00232 D87 0.00178 -0.00000 0.00000 0.00001 0.00001 0.00179 D88 -3.13982 -0.00000 0.00000 0.00001 0.00001 -3.13981 D89 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D90 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D93 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D95 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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 0.000044 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.897313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728851 5.277924 7.316787 2 9 0 -1.125663 7.880348 3.771388 3 9 0 3.832385 9.717967 3.954485 4 8 0 3.138737 5.678173 4.877463 5 1 0 3.377151 5.429820 3.958300 6 7 0 5.322729 7.403087 0.970476 7 7 0 4.498308 5.999970 2.520847 8 7 0 4.998402 7.112418 3.111057 9 7 0 2.015993 7.547899 8.471432 10 7 0 -0.444585 9.372473 15.439487 11 6 0 4.713122 6.224591 1.238917 12 6 0 5.480126 7.934844 2.169656 13 6 0 4.933350 7.261380 4.555583 14 6 0 3.529279 6.988477 5.058571 15 6 0 2.380157 8.045003 4.919175 16 6 0 1.043552 7.521108 4.564364 17 6 0 0.089444 8.349188 4.105282 18 6 0 0.282160 9.779919 4.196202 19 6 0 1.557746 10.217363 4.183387 20 6 0 2.589058 9.396524 4.382484 21 6 0 3.037553 7.616454 6.290602 22 6 0 2.288299 6.928970 7.362206 23 6 0 1.086622 5.483344 8.893706 24 6 0 1.331612 6.744124 9.356562 25 6 0 0.942203 7.293462 10.668427 26 6 0 0.248483 6.521583 11.607211 27 6 0 -0.110328 7.050889 12.833848 28 6 0 0.222754 8.373320 13.143671 29 6 0 0.915570 9.154618 12.215011 30 6 0 1.269267 8.614605 10.990460 31 6 0 -0.146580 8.926239 14.413879 32 1 0 4.420036 5.514108 0.479329 33 1 0 5.925486 8.891620 2.398540 34 1 0 0.837032 6.467207 4.690629 35 1 0 -0.579567 10.399902 4.437315 36 1 0 3.644166 8.421685 6.691008 37 1 0 0.575986 4.668836 9.384839 38 1 0 -0.017298 5.494936 11.384301 39 1 0 -0.647529 6.444867 13.553990 40 1 0 1.173548 10.179500 12.455434 41 1 0 1.805842 9.213423 10.265644 42 1 0 5.276795 8.258747 4.810329 43 1 0 5.594745 6.525083 5.018717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243158 0.000000 3 F 5.953479 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129850 4.312245 0.981520 0.000000 6 N 7.596574 7.046606 4.060062 4.796843 4.075065 7 N 5.585005 6.060423 4.040084 2.739640 1.910062 8 N 5.634136 6.207248 2.976551 2.938640 2.485440 9 N 2.562897 5.663120 5.330224 4.203931 5.167917 10 N 9.352401 11.782819 12.260388 11.749229 12.726658 11 C 6.836853 6.576196 4.511506 4.002035 3.132335 12 C 6.901032 6.797423 3.013336 4.231653 3.727854 13 C 4.671954 6.140824 2.758308 2.414702 2.476512 14 C 3.356645 4.911289 2.959898 1.379209 1.913936 15 C 3.718799 3.692600 2.416279 2.485772 2.959132 16 C 3.616261 2.337382 3.602184 2.807889 3.191628 17 C 4.736462 1.344537 3.988221 4.126593 4.399242 18 C 5.665591 2.402249 3.558983 5.044647 5.344055 19 C 5.851968 3.582187 2.340037 4.856492 5.126545 20 C 5.129615 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743845 5.045218 4.666398 2.908898 3.875517 23 C 1.715031 6.072723 7.061668 4.514348 5.441289 24 C 2.543270 6.206719 6.654325 4.946137 5.920545 25 C 3.989323 7.224241 7.701195 6.400717 7.377530 26 C 4.705945 8.070603 9.034680 7.372545 8.335848 27 C 6.079799 9.156805 10.074790 8.703151 9.672938 28 C 6.767746 9.481610 9.963868 9.170440 10.148175 29 C 6.299428 8.779816 8.778466 8.418299 9.386522 30 C 4.984027 7.641322 7.569143 7.034648 8.002331 31 C 8.197326 10.738486 11.218642 10.596531 11.574142 32 H 7.351808 6.869609 5.485843 4.583910 3.632899 33 H 7.406732 7.254383 2.735852 4.923136 4.572846 34 H 3.017687 2.587305 4.481237 2.440353 2.839838 35 H 6.313066 2.662673 4.490376 6.026129 6.370776 36 H 3.734068 5.618584 3.033864 3.327350 4.060819 37 H 2.444776 6.687320 8.098556 5.282319 6.154101 38 H 4.431794 8.054508 9.373164 7.234159 8.165293 39 H 6.775813 9.898914 11.087529 9.497670 10.454933 40 H 7.123167 9.272816 8.919000 9.030479 9.980812 41 H 4.918316 7.248873 6.647720 6.580813 7.521121 42 H 5.268353 6.497234 2.224435 3.351889 3.512467 43 H 4.667083 6.968246 3.799081 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630795 6.149636 0.000000 10 N 15.700085 14.237178 13.664704 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603335 13 C 3.608974 2.433222 1.453643 4.891516 12.322266 14 C 4.483402 2.890711 2.442641 3.774997 11.368308 15 C 4.966188 3.797460 3.315753 3.605309 10.973527 16 C 5.589394 4.292455 4.233199 4.026356 11.131504 17 C 6.173281 5.240930 5.159065 4.839103 11.392826 18 C 6.439097 5.905144 5.525942 5.125005 11.274113 19 C 5.693685 5.403457 4.756962 5.071820 11.463985 20 C 4.805055 4.318276 3.555082 4.523860 11.465639 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247057 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860399 25 C 10.641959 8.983433 8.579008 2.458567 5.385952 26 C 11.818002 10.044656 9.751690 3.743064 4.826412 27 C 13.053037 11.344689 10.983423 4.878416 3.505829 28 C 13.233964 11.694339 11.182577 5.072164 2.591219 29 C 12.203708 10.805769 10.184404 4.219818 3.506383 30 C 10.876507 9.433841 8.845790 2.835659 4.827576 31 C 14.593095 13.098941 12.550481 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197464 33 H 2.149049 3.226985 2.129020 7.346409 14.521546 34 H 5.902279 4.281496 4.497593 4.105157 11.208080 35 H 7.472414 6.986921 6.609104 5.580766 11.050865 36 H 6.048108 4.897398 4.045267 2.566000 9.703492 37 H 10.040380 8.016915 8.055383 3.346183 7.734631 38 H 11.857685 9.960250 9.809182 4.102894 5.626935 39 H 13.960910 12.182275 11.890206 5.843237 3.488146 40 H 12.523117 11.279119 10.552435 4.848434 3.489157 41 H 10.101781 8.806676 8.111398 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953969 12.122441 43 H 4.151282 2.777998 2.083207 5.076894 12.376331 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722386 4.145094 2.695377 1.567214 0.000000 16 C 5.119112 5.058557 3.898470 2.589745 1.478807 17 C 5.840237 5.742629 4.984929 3.820047 2.449963 18 C 6.404632 5.876226 5.301486 4.368021 2.816774 19 C 5.879501 4.964884 4.502340 3.883117 2.436574 20 C 4.945182 3.923187 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870907 2.617309 2.687446 23 C 8.502750 8.397951 6.064490 4.789599 4.902267 24 C 8.809125 8.383293 6.024074 4.833443 4.741532 25 C 10.211659 9.655736 7.300489 6.185181 5.973811 26 C 11.292597 10.882778 8.498278 7.339366 7.182943 27 C 12.585344 12.073092 9.696013 8.585195 8.356604 28 C 12.903629 12.176257 9.858062 8.844192 8.509084 29 C 11.978361 11.101000 8.854024 7.920750 7.523662 30 C 10.614372 9.797959 7.527573 6.552804 6.198307 31 C 14.300183 13.511613 11.214430 10.236632 9.864602 32 H 1.080583 3.137030 4.464561 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054569 4.431672 34 H 5.195888 5.483392 4.174777 2.766820 2.218762 35 H 7.461604 6.923775 6.344805 5.376466 3.812834 36 H 5.974545 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002115 5.728811 5.881810 38 H 11.217758 11.003840 8.617460 7.404304 7.351767 39 H 13.433024 13.014271 10.619991 9.482266 9.289098 40 H 12.408874 11.374636 9.222753 8.393192 7.925098 41 H 9.943199 8.982214 6.796806 5.918972 5.502706 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659906 2.647775 22 C 3.118965 4.178461 4.709149 4.631645 3.880467 23 C 4.785137 5.668900 6.416717 6.694775 6.158036 24 C 4.863316 5.629844 6.078381 6.235083 5.775625 25 C 6.109147 6.701987 6.964756 7.140297 6.829940 26 C 7.157715 7.722977 8.095736 8.395602 8.120361 27 C 8.362829 8.826854 9.067005 9.361598 9.176832 28 C 8.660513 9.039405 9.057553 9.244966 9.132620 29 C 7.824138 8.191393 8.068055 8.127042 8.012962 30 C 6.522376 6.990572 6.963783 6.999164 6.783700 31 C 10.020167 10.327432 10.262237 10.451541 10.408351 32 H 5.667117 6.319750 7.009586 6.635763 5.801746 33 H 5.513835 6.104636 5.988972 4.901063 3.914424 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478052 4.396281 4.401356 3.723677 2.718979 37 H 5.620592 6.454103 7.289133 7.668450 7.171266 38 H 7.193213 7.819351 8.373740 8.754156 8.428577 39 H 9.210397 9.666832 9.977730 10.339399 10.163872 40 H 8.327841 8.616865 8.316800 8.281052 8.233422 41 H 5.995799 6.453138 6.283364 6.169547 5.937889 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332615 7.343034 9.050654 9.479270 10.912339 33 H 5.011422 6.459033 8.787385 8.609848 9.786636 34 H 2.953468 3.075179 4.323903 4.700236 6.035547 35 H 4.926034 5.369079 6.841648 6.419992 7.126887 36 H 1.084759 2.125342 4.475127 3.907339 4.938963 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725781 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475676 6.206995 7.351040 43 H 3.057452 4.072794 6.035224 6.085982 7.359061 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248398 13.644700 12.777357 11.402820 33 H 11.074523 12.194876 12.175698 11.024134 9.776410 34 H 6.941791 8.218892 8.687032 7.990286 6.669783 35 H 8.193561 9.051952 8.975043 8.017402 7.039118 36 H 6.269777 7.328697 7.303784 6.204598 4.915552 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631296 9.739450 9.746849 8.640150 7.374343 43 H 8.484738 9.690233 9.914089 8.977516 7.664044 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462524 4.166214 0.000000 34 H 10.077496 5.610825 6.084719 0.000000 35 H 10.094107 8.033222 6.981921 4.187721 0.000000 36 H 8.617834 6.902241 4.883701 3.962512 5.179999 37 H 6.628637 9.736495 9.759991 5.033676 7.658878 38 H 4.579181 11.773220 11.295930 6.817656 8.522643 39 H 2.673493 14.053230 13.177070 8.986856 9.937841 40 H 2.673744 13.256420 11.197351 8.613162 8.210495 41 H 4.593721 10.783827 8.886301 6.289761 6.408380 42 H 11.049286 5.198523 2.576441 4.789096 6.246652 43 H 11.269314 4.796671 3.546155 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633187 2.243273 0.000000 39 H 8.332285 4.693942 2.450941 0.000000 40 H 6.513254 6.336644 4.950816 4.297747 0.000000 41 H 4.096866 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477381 8.881620 10.716314 8.886707 43 H 3.193496 6.906274 8.548502 10.574654 9.391832 41 42 43 41 H 0.000000 42 H 6.536007 0.000000 43 H 7.008082 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200916 0.0637572 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3198489536 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000015 0.000008 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2832 1702. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3269 2670. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 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 -0.000000990 0.000000058 -0.000000499 2 9 0.000000701 0.000001963 -0.000000438 3 9 0.000001384 -0.000000139 0.000000649 4 8 -0.000000468 -0.000000031 -0.000000196 5 1 -0.000000421 0.000000053 -0.000000212 6 7 0.000000865 -0.000000171 0.000000411 7 7 0.000000071 -0.000000085 0.000000096 8 7 0.000000389 -0.000000531 0.000000322 9 7 -0.000000334 -0.000000261 -0.000000061 10 7 -0.000000617 -0.000000513 -0.000000134 11 6 0.000000307 -0.000000028 0.000000201 12 6 0.000000885 -0.000000508 0.000000653 13 6 0.000000266 -0.000000715 0.000000324 14 6 0.000000069 -0.000000272 0.000000110 15 6 0.000000563 0.000000297 0.000000120 16 6 0.000000272 0.000000889 -0.000000221 17 6 0.000000679 0.000001447 -0.000000209 18 6 0.000001382 0.000001222 0.000000139 19 6 0.000001440 0.000000742 0.000000396 20 6 0.000001093 0.000000339 0.000000374 21 6 0.000000118 -0.000000250 0.000000150 22 6 -0.000000357 -0.000000093 -0.000000024 23 6 -0.000001172 0.000000072 -0.000000536 24 6 -0.000000697 -0.000000051 -0.000000328 25 6 -0.000000713 -0.000000201 -0.000000251 26 6 -0.000001180 -0.000000071 -0.000000507 27 6 -0.000001175 -0.000000193 -0.000000476 28 6 -0.000000654 -0.000000365 -0.000000207 29 6 -0.000000172 -0.000000459 0.000000058 30 6 -0.000000214 -0.000000397 0.000000048 31 6 -0.000000659 -0.000000395 0.000000004 32 1 0.000000150 0.000000262 -0.000000043 33 1 0.000001264 -0.000000709 0.000000827 34 1 -0.000000110 0.000000930 -0.000000403 35 1 0.000001569 0.000001574 0.000000074 36 1 0.000000381 -0.000000568 0.000000392 37 1 -0.000001592 0.000000187 -0.000000788 38 1 -0.000001578 0.000000074 -0.000000730 39 1 -0.000001539 -0.000000066 -0.000000654 40 1 0.000000193 -0.000000611 0.000000331 41 1 0.000000146 -0.000000481 0.000000256 42 1 0.000000611 -0.000000886 0.000000625 43 1 -0.000000153 -0.000001059 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 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 0.000000103 RMS 0.000000026 Search for a local minimum. Step number 172 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 2.27D-12 DEPred=-3.90D-12 R=-5.83D-01 Trust test=-5.83D-01 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.19778095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.46037185D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 -0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 -0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10300 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93020 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 -0.00000 2.12027 A59 2.08862 -0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 0.00000 -0.00000 -0.00000 2.10876 A62 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00001 0.00001 3.13974 D5 -0.81310 0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 -0.00000 2.95563 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00001 0.00001 -0.87136 D21 -3.02772 0.00000 0.00000 0.00001 0.00001 -3.02772 D22 1.18529 0.00000 0.00000 0.00001 0.00001 1.18530 D23 2.25165 0.00000 0.00000 0.00001 0.00001 2.25165 D24 0.09529 0.00000 0.00000 0.00001 0.00001 0.09530 D25 -1.97488 -0.00000 0.00000 0.00001 0.00001 -1.97487 D26 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 0.00000 0.00000 0.00000 -0.54577 D36 -0.92431 -0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03862 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 0.00001 0.00001 -0.07442 D43 0.10018 -0.00000 0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 -0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 -0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89627 D51 2.31863 -0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 0.00001 0.00001 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 -0.00000 0.00000 0.00000 0.00000 -0.25823 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09333 0.00000 0.00000 0.00001 0.00001 -0.09331 D76 3.02134 0.00000 0.00000 0.00001 0.00001 3.02135 D77 1.24515 0.00000 0.00000 0.00001 0.00001 1.24516 D78 -1.92337 0.00000 0.00000 0.00001 0.00001 -1.92336 D79 -2.68965 0.00000 0.00000 0.00001 0.00001 -2.68964 D80 0.42501 0.00000 0.00000 0.00001 0.00001 0.42503 D81 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D82 -3.13558 -0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14029 0.00000 0.00000 -0.00001 -0.00001 3.14028 D84 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13926 -0.00000 0.00000 -0.00008 -0.00008 -3.13934 D86 0.00232 -0.00000 0.00000 -0.00008 -0.00008 0.00224 D87 0.00179 -0.00000 0.00000 -0.00008 -0.00008 0.00171 D88 -3.13981 -0.00000 0.00000 -0.00008 -0.00008 -3.13989 D89 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 0.00000 0.00000 -0.00001 -0.00001 0.00051 D91 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 0.00000 -0.00001 -0.00001 -3.14107 D93 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00001 0.00001 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000244 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.025811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728895 5.277914 7.316803 2 9 0 -1.125669 7.880313 3.771410 3 9 0 3.832366 9.717968 3.954472 4 8 0 3.138753 5.678174 4.877467 5 1 0 3.377163 5.429822 3.958302 6 7 0 5.322718 7.403098 0.970467 7 7 0 4.498304 5.999981 2.520842 8 7 0 4.998400 7.112430 3.111050 9 7 0 2.015998 7.547903 8.471432 10 7 0 -0.444602 9.372481 15.439478 11 6 0 4.713113 6.224602 1.238911 12 6 0 5.480119 7.934856 2.169646 13 6 0 4.933353 7.261393 4.555576 14 6 0 3.529286 6.988480 5.058571 15 6 0 2.380155 8.044998 4.919180 16 6 0 1.043552 7.521092 4.564378 17 6 0 0.089436 8.349162 4.105296 18 6 0 0.282142 9.779895 4.196207 19 6 0 1.557725 10.217348 4.183385 20 6 0 2.589044 9.396518 4.382481 21 6 0 3.037562 7.616457 6.290603 22 6 0 2.288316 6.928970 7.362212 23 6 0 1.086658 5.483335 8.893719 24 6 0 1.331626 6.744124 9.356565 25 6 0 0.942207 7.293464 10.668427 26 6 0 0.248415 6.521610 11.607178 27 6 0 -0.110401 7.050917 12.833813 28 6 0 0.222746 8.373325 13.143666 29 6 0 0.915631 9.154599 12.215037 30 6 0 1.269333 8.614585 10.990487 31 6 0 -0.146594 8.926245 14.413871 32 1 0 4.420024 5.514118 0.479325 33 1 0 5.925480 8.891632 2.398528 34 1 0 0.837041 6.467190 4.690651 35 1 0 -0.579589 10.399873 4.437321 36 1 0 3.644172 8.421692 6.691005 37 1 0 0.576039 4.668821 9.384860 38 1 0 -0.017422 5.494984 11.384241 39 1 0 -0.647658 6.444915 13.553929 40 1 0 1.173658 10.179463 12.455483 41 1 0 1.805960 9.213384 10.265696 42 1 0 5.276792 8.258763 4.810318 43 1 0 5.594755 6.525102 5.018708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243169 0.000000 3 F 5.953481 5.290803 0.000000 4 O 2.845746 4.925248 4.201542 0.000000 5 H 3.744248 5.129846 4.312241 0.981520 0.000000 6 N 7.596575 7.046610 4.060057 4.796845 4.075066 7 N 5.585003 6.060416 4.040074 2.739639 1.910060 8 N 5.634134 6.207248 2.976546 2.938640 2.485440 9 N 2.562897 5.663106 5.330225 4.203932 5.167918 10 N 9.352401 11.782793 12.260390 11.749230 12.726659 11 C 6.836853 6.576192 4.511496 4.002035 3.132336 12 C 6.901032 6.797430 3.013335 4.231655 3.727856 13 C 4.671950 6.140824 2.758307 2.414702 2.476513 14 C 3.356643 4.911288 2.959898 1.379209 1.913935 15 C 3.718802 3.692601 2.416279 2.485773 2.959131 16 C 3.616267 2.337382 3.602184 2.807889 3.191626 17 C 4.736472 1.344537 3.988220 4.126592 4.399238 18 C 5.665602 2.402248 3.558983 5.044647 5.344051 19 C 5.851975 3.582186 2.340037 4.856491 5.126541 20 C 5.129620 4.058494 1.353651 3.791210 4.066415 21 C 2.869577 4.873237 3.241230 2.400861 3.215016 22 C 1.743845 5.045215 4.666400 2.908898 3.875517 23 C 1.715031 6.072721 7.061670 4.514348 5.441289 24 C 2.543270 6.206704 6.654327 4.946138 5.920546 25 C 3.989323 7.224219 7.701196 6.400718 7.377530 26 C 4.705945 8.070529 9.034673 7.372547 8.335849 27 C 6.079798 9.156735 10.074784 8.703153 9.672939 28 C 6.767745 9.481585 9.963870 9.170440 10.148175 29 C 6.299427 8.779837 8.778477 8.418298 9.386521 30 C 4.984027 7.641352 7.569155 7.034647 8.002331 31 C 8.197326 10.738461 11.218644 10.596531 11.574142 32 H 7.351808 6.869601 5.485832 4.583910 3.632898 33 H 7.406734 7.254396 2.735858 4.923139 4.572848 34 H 3.017691 2.587305 4.481237 2.440354 2.839839 35 H 6.313079 2.662672 4.490376 6.026129 6.370772 36 H 3.734065 5.618585 3.033869 3.327350 4.060818 37 H 2.444776 6.687324 8.098559 5.282319 6.154101 38 H 4.431794 8.054390 9.373150 7.234163 8.165294 39 H 6.775812 9.898815 11.087518 9.497673 10.454935 40 H 7.123166 9.272870 8.919018 9.030478 9.980812 41 H 4.918316 7.248950 6.647742 6.580810 7.521120 42 H 5.268349 6.497234 2.224437 3.351889 3.512467 43 H 4.667075 6.968245 3.799080 2.601765 2.691062 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630794 6.149638 0.000000 10 N 15.700087 14.237178 13.664708 7.611656 0.000000 11 C 1.353711 1.319070 2.091538 7.831661 15.432669 12 C 1.321201 2.197963 1.339657 7.201554 14.603339 13 C 3.608974 2.433223 1.453643 4.891520 12.322273 14 C 4.483403 2.890709 2.442641 3.774998 11.368310 15 C 4.966190 3.797457 3.315754 3.605302 10.973519 16 C 5.589399 4.292451 4.233201 4.026343 11.131488 17 C 6.173284 5.240922 5.159065 4.839091 11.392807 18 C 6.439097 5.905135 5.525941 5.124997 11.274097 19 C 5.693682 5.403447 4.756960 5.071814 11.463976 20 C 4.805053 4.318268 3.555080 4.523857 11.465634 21 C 5.794075 4.354063 3.769415 2.409213 9.945401 22 C 7.091318 5.402401 5.044858 1.299078 8.870277 23 C 9.187362 7.247056 7.169026 2.303137 7.766413 24 C 9.310731 7.570252 7.251713 1.377638 6.860398 25 C 10.641960 8.983433 8.579010 2.458567 5.385952 26 C 11.818003 10.044658 9.751698 3.743064 4.826412 27 C 13.053038 11.344691 10.983431 4.878415 3.505829 28 C 13.233965 11.694338 11.182581 5.072164 2.591219 29 C 12.203710 10.805767 10.184402 4.219818 3.506383 30 C 10.876509 9.433839 8.845787 2.835659 4.827576 31 C 14.593097 13.098941 12.550484 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590076 16.197461 33 H 2.149049 3.226986 2.129020 7.346415 14.521554 34 H 5.902287 4.281496 4.497597 4.105141 11.208060 35 H 7.472413 6.986912 6.609102 5.580758 11.050847 36 H 6.048108 4.897396 4.045266 2.566004 9.703497 37 H 10.040381 8.016913 8.055383 3.346183 7.734631 38 H 11.857685 9.960254 9.809195 4.102893 5.626936 39 H 13.960911 12.182279 11.890217 5.843238 3.488147 40 H 12.523118 11.279115 10.552430 4.848434 3.489156 41 H 10.101782 8.806671 8.111390 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953973 12.122448 43 H 4.151282 2.778002 2.083208 5.076901 12.376342 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612100 1.516209 0.000000 15 C 4.722385 4.145099 2.695378 1.567215 0.000000 16 C 5.119111 5.058564 3.898470 2.589745 1.478807 17 C 5.840232 5.742635 4.984930 3.820047 2.449963 18 C 6.404625 5.876231 5.301487 4.368022 2.816774 19 C 5.879492 4.964886 4.502339 3.883117 2.436574 20 C 4.945175 3.923189 3.175611 2.672040 1.469111 21 C 5.501302 4.801016 2.594304 1.467668 1.580073 22 C 6.623488 6.177552 3.870908 2.617309 2.687444 23 C 8.502749 8.397953 6.064490 4.789599 4.902266 24 C 8.809125 8.383296 6.024077 4.833443 4.741527 25 C 10.211659 9.655740 7.300494 6.185182 5.973804 26 C 11.292596 10.882785 8.498295 7.339369 7.182920 27 C 12.585343 12.073099 9.696028 8.585197 8.356583 28 C 12.903628 12.176262 9.858068 8.844193 8.509076 29 C 11.978360 11.101001 8.854020 7.920749 7.523668 30 C 10.614372 9.797959 7.527566 6.552804 6.198317 31 C 14.300183 13.511618 11.214436 10.236634 9.864594 32 H 1.080583 3.137030 4.464561 4.892510 5.502612 33 H 3.150809 1.079886 2.880078 4.054573 4.431681 34 H 5.195892 5.483401 4.174778 2.766820 2.218763 35 H 7.461596 6.923779 6.344806 5.376468 3.812835 36 H 5.974544 4.904121 2.751061 2.175347 2.208846 37 H 9.267812 9.315380 7.002114 5.728810 5.881812 38 H 11.217756 11.003850 8.617485 7.404308 7.351732 39 H 13.433022 13.014280 10.620013 9.482269 9.289069 40 H 12.408875 11.374635 9.222742 8.393191 7.925114 41 H 9.943200 8.982211 6.796788 5.918969 5.502732 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892873 3.180834 1.092735 2.117184 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639133 3.742175 4.081580 3.659908 2.647776 22 C 3.118961 4.178459 4.709150 4.631645 3.880468 23 C 4.785134 5.668899 6.416720 6.694777 6.158038 24 C 4.863304 5.629833 6.078373 6.235079 5.775622 25 C 6.109132 6.701970 6.964743 7.140289 6.829936 26 C 7.157670 7.722918 8.095681 8.395563 8.120338 27 C 8.362788 8.826799 9.066953 9.361562 9.176811 28 C 8.660497 9.039385 9.057537 9.244957 9.132615 29 C 7.824148 8.191412 8.068081 8.127064 8.012976 30 C 6.522391 6.990598 6.963816 6.999191 6.783716 31 C 10.020151 10.327413 10.262222 10.451531 10.408346 32 H 5.667113 6.319742 7.009575 6.635751 5.801736 33 H 5.513846 6.104649 5.988983 4.901073 3.914433 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396282 4.401361 3.723681 2.718982 37 H 5.620593 6.454107 7.289141 7.668455 7.171270 38 H 7.193144 7.819258 8.373651 8.754094 8.428540 39 H 9.210341 9.666754 9.977654 10.339346 10.163841 40 H 8.327869 8.616912 8.316856 8.281096 8.233449 41 H 5.995844 6.453206 6.283443 6.169609 5.937927 42 H 4.304064 5.235827 5.257138 4.249772 2.949834 43 H 4.681011 5.871120 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864173 3.588304 2.539098 1.474585 0.000000 26 C 6.102786 4.727248 3.023826 2.507611 1.399414 27 C 7.283069 5.975545 4.406200 3.776879 2.419857 28 C 7.447181 6.306977 5.211567 4.269197 2.794733 29 C 6.478225 5.512496 4.953643 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484393 1.398604 31 C 8.822805 7.722940 6.621678 5.702905 4.228453 32 H 6.332613 7.343032 9.050653 9.479268 10.912337 33 H 5.011426 6.459037 8.787388 8.609853 9.786643 34 H 2.953465 3.075171 4.323894 4.700220 6.035528 35 H 4.926037 5.369081 6.841652 6.419985 7.126873 36 H 1.084759 2.125343 4.475128 3.907341 4.938967 37 H 4.931742 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852779 2.724303 2.737106 2.160512 39 H 8.228564 6.869615 5.064587 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725780 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475677 6.206999 7.351045 43 H 3.057451 4.072795 6.035224 6.085988 7.359070 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926713 13.248392 13.644697 12.777356 11.402820 33 H 11.074534 12.194887 12.175705 11.024137 9.776412 34 H 6.941743 8.218848 8.687012 7.990290 6.669792 35 H 8.193495 9.051890 8.975026 8.017435 7.039159 36 H 6.269787 7.328706 7.303789 6.204597 4.915549 37 H 2.911849 4.247453 5.289308 5.314831 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155153 3.402777 3.866983 40 H 3.867245 3.402903 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631314 9.739467 9.746855 8.640145 7.374336 43 H 8.484769 9.690261 9.914098 8.977506 7.664031 31 32 33 34 35 31 C 0.000000 32 H 15.055504 0.000000 33 H 13.462531 4.166214 0.000000 34 H 10.077475 5.610827 6.084731 0.000000 35 H 10.094089 8.033210 6.981932 4.187721 0.000000 36 H 8.617839 6.902239 4.883704 3.962509 5.180004 37 H 6.628636 9.736494 9.759994 5.033672 7.658889 38 H 4.579181 11.773211 11.295944 6.817584 8.522539 39 H 2.673493 14.053223 13.177084 8.986797 9.937750 40 H 2.673744 13.256421 11.197351 8.613182 8.210565 41 H 4.593721 10.783829 8.886298 6.289795 6.408476 42 H 11.049293 5.198522 2.576441 4.789096 6.246653 43 H 11.269324 4.796674 3.546151 4.769363 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633201 2.243271 0.000000 39 H 8.332297 4.693941 2.450941 0.000000 40 H 6.513248 6.336643 4.950816 4.297747 0.000000 41 H 4.096854 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477379 8.881647 10.716337 8.886694 43 H 3.193494 6.906270 8.548549 10.574694 9.391809 41 42 43 41 H 0.000000 42 H 6.535987 0.000000 43 H 7.008046 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200921 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3201045301 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000070 -0.000049 0.000033 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2292 1633. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2022 747. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001151 0.000000016 -0.000000499 2 9 0.000000534 0.000001852 -0.000000473 3 9 0.000001288 -0.000000137 0.000000687 4 8 -0.000000409 -0.000000123 -0.000000397 5 1 -0.000000473 0.000000010 -0.000000080 6 7 0.000000933 -0.000000097 0.000000236 7 7 0.000000093 -0.000000085 0.000000033 8 7 0.000000470 -0.000000375 0.000000347 9 7 -0.000000238 -0.000000249 0.000000084 10 7 -0.000000479 -0.000000767 -0.000000584 11 6 0.000000226 -0.000000207 0.000000333 12 6 0.000000854 -0.000000603 0.000000784 13 6 0.000000041 -0.000000682 0.000000340 14 6 -0.000000027 0.000000044 0.000000161 15 6 0.000000530 0.000000153 -0.000000153 16 6 0.000000322 0.000001048 -0.000000154 17 6 0.000000819 0.000001293 -0.000000175 18 6 0.000001365 0.000001228 0.000000094 19 6 0.000001624 0.000000942 0.000000325 20 6 0.000001118 0.000000235 0.000000495 21 6 0.000000198 -0.000000346 0.000000372 22 6 -0.000000292 -0.000000173 -0.000000172 23 6 -0.000001062 0.000000216 -0.000000689 24 6 -0.000000792 -0.000000070 -0.000000227 25 6 -0.000000695 -0.000000096 -0.000000227 26 6 -0.000001088 -0.000000016 -0.000000704 27 6 -0.000001162 0.000000004 -0.000000308 28 6 -0.000000725 -0.000000502 -0.000000131 29 6 -0.000000216 -0.000000352 0.000000206 30 6 -0.000000281 -0.000000705 -0.000000064 31 6 -0.000000748 -0.000000121 0.000000393 32 1 0.000000183 0.000000280 -0.000000068 33 1 0.000001223 -0.000000706 0.000000861 34 1 -0.000000109 0.000000925 -0.000000472 35 1 0.000001550 0.000001619 0.000000133 36 1 0.000000347 -0.000000492 0.000000390 37 1 -0.000001587 0.000000174 -0.000000802 38 1 -0.000001554 0.000000035 -0.000000726 39 1 -0.000001495 -0.000000061 -0.000000647 40 1 0.000000163 -0.000000651 0.000000327 41 1 0.000000147 -0.000000439 0.000000197 42 1 0.000000607 -0.000000884 0.000000637 43 1 -0.000000053 -0.000001133 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001852 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 0.000000580 RMS 0.000000066 Search for a local minimum. Step number 173 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 4.91D-11 DEPred=-1.03D-11 R=-4.79D+00 Trust test=-4.79D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.12980561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32371 0.67629 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 -0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 0.00000 -0.00000 2.79165 R33 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 -0.00000 0.00000 -0.00000 1.97106 A22 2.00552 0.00000 -0.00000 0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10300 -0.00000 -0.00000 0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11432 A43 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 0.00000 -0.00000 0.00000 2.14695 A47 1.93020 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 -0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12027 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10876 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 0.00000 0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95563 0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87136 -0.00000 -0.00000 -0.00000 -0.00001 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00001 -3.02772 D22 1.18530 -0.00000 -0.00000 -0.00000 -0.00000 1.18530 D23 2.25165 -0.00000 -0.00000 -0.00000 -0.00000 2.25165 D24 0.09530 -0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97487 0.00000 -0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 -0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 -0.00000 0.00000 0.76272 D35 -0.54577 -0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 -0.00000 0.00000 -0.92431 D37 2.85795 0.00000 0.00000 -0.00000 0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03862 -0.00000 -0.00000 0.00000 0.00000 -0.03862 D40 -2.56382 -0.00000 -0.00000 0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89627 0.00000 -0.00000 0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 -0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 -0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31373 -0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 0.00000 -2.47831 D71 -0.25823 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09331 -0.00000 -0.00001 0.00001 0.00000 -0.09331 D76 3.02135 -0.00000 -0.00001 0.00001 -0.00000 3.02135 D77 1.24516 -0.00000 -0.00001 0.00001 -0.00000 1.24516 D78 -1.92336 -0.00000 -0.00001 0.00001 -0.00000 -1.92336 D79 -2.68964 -0.00000 -0.00001 0.00001 -0.00000 -2.68964 D80 0.42503 -0.00000 -0.00001 0.00001 -0.00000 0.42502 D81 0.00549 -0.00000 0.00000 -0.00000 0.00000 0.00549 D82 -3.13558 0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 -0.00000 0.00001 0.00000 0.00001 3.14029 D84 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13934 0.00000 0.00005 0.00000 0.00005 -3.13929 D86 0.00224 0.00000 0.00005 0.00000 0.00005 0.00230 D87 0.00171 0.00000 0.00005 0.00000 0.00006 0.00176 D88 -3.13989 0.00000 0.00005 0.00000 0.00006 -3.13984 D89 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00001 0.00000 0.00001 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00001 0.00000 0.00001 -3.14107 D93 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000174 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.901938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728880 5.277915 7.316797 2 9 0 -1.125665 7.880345 3.771413 3 9 0 3.832382 9.717967 3.954482 4 8 0 3.138742 5.678172 4.877462 5 1 0 3.377153 5.429820 3.958298 6 7 0 5.322717 7.403092 0.970467 7 7 0 4.498302 5.999973 2.520840 8 7 0 4.998399 7.112420 3.111050 9 7 0 2.015999 7.547898 8.471432 10 7 0 -0.444609 9.372482 15.439473 11 6 0 4.713111 6.224595 1.238909 12 6 0 5.480119 7.934847 2.169647 13 6 0 4.933352 7.261381 4.555576 14 6 0 3.529284 6.988476 5.058570 15 6 0 2.380161 8.045001 4.919180 16 6 0 1.043554 7.521106 4.564376 17 6 0 0.089443 8.349185 4.105300 18 6 0 0.282159 9.779916 4.196219 19 6 0 1.557745 10.217361 4.183396 20 6 0 2.589058 9.396522 4.382488 21 6 0 3.037563 7.616451 6.290604 22 6 0 2.288312 6.928966 7.362210 23 6 0 1.086645 5.483336 8.893714 24 6 0 1.331622 6.744121 9.356563 25 6 0 0.942205 7.293462 10.668426 26 6 0 0.248464 6.521591 11.607200 27 6 0 -0.110354 7.050898 12.833834 28 6 0 0.222742 8.373324 13.143664 29 6 0 0.915579 9.154616 12.215013 30 6 0 1.269282 8.614600 10.990464 31 6 0 -0.146599 8.926246 14.413868 32 1 0 4.420020 5.514114 0.479322 33 1 0 5.925481 8.891622 2.398531 34 1 0 0.837036 6.467204 4.690643 35 1 0 -0.579567 10.399898 4.437336 36 1 0 3.644177 8.421682 6.691008 37 1 0 0.576017 4.668825 9.384851 38 1 0 -0.017330 5.494948 11.384283 39 1 0 -0.647571 6.444883 13.553968 40 1 0 1.173568 10.179493 12.455441 41 1 0 1.805873 9.213412 10.265656 42 1 0 5.276798 8.258748 4.810321 43 1 0 5.594750 6.525084 5.018706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243168 0.000000 3 F 5.953481 5.290804 0.000000 4 O 2.845746 4.925249 4.201544 0.000000 5 H 3.744248 5.129851 4.312244 0.981520 0.000000 6 N 7.596574 7.046609 4.060060 4.796843 4.075065 7 N 5.585003 6.060423 4.040081 2.739640 1.910061 8 N 5.634134 6.207250 2.976549 2.938639 2.485439 9 N 2.562897 5.663104 5.330223 4.203932 5.167918 10 N 9.352401 11.782782 12.260385 11.749230 12.726659 11 C 6.836852 6.576198 4.511503 4.002035 3.132335 12 C 6.901031 6.797427 3.013335 4.231653 3.727854 13 C 4.671950 6.140824 2.758308 2.414702 2.476512 14 C 3.356644 4.911289 2.959899 1.379209 1.913936 15 C 3.718803 3.692600 2.416279 2.485773 2.959132 16 C 3.616268 2.337382 3.602184 2.807889 3.191629 17 C 4.736471 1.344537 3.988221 4.126593 4.399243 18 C 5.665599 2.402249 3.558983 5.044647 5.344055 19 C 5.851975 3.582187 2.340037 4.856492 5.126545 20 C 5.129619 4.058494 1.353651 3.791211 4.066418 21 C 2.869577 4.873237 3.241229 2.400861 3.215016 22 C 1.743846 5.045214 4.666399 2.908898 3.875517 23 C 1.715031 6.072720 7.061669 4.514348 5.441289 24 C 2.543270 6.206704 6.654325 4.946138 5.920546 25 C 3.989323 7.224217 7.701194 6.400718 7.377530 26 C 4.705945 8.070564 9.034676 7.372546 8.335848 27 C 6.079799 9.156763 10.074786 8.703152 9.672939 28 C 6.767746 9.481578 9.963866 9.170441 10.148176 29 C 6.299427 8.779796 8.778466 8.418299 9.386522 30 C 4.984027 7.641309 7.569144 7.034648 8.002331 31 C 8.197327 10.738451 11.218639 10.596532 11.574143 32 H 7.351809 6.869610 5.485840 4.583910 3.632898 33 H 7.406732 7.254388 2.735853 4.923136 4.572846 34 H 3.017694 2.587305 4.481237 2.440353 2.839840 35 H 6.313076 2.662673 4.490376 6.026129 6.370776 36 H 3.734066 5.618583 3.033867 3.327351 4.060819 37 H 2.444776 6.687321 8.098558 5.282319 6.154101 38 H 4.431794 8.054460 9.373159 7.234161 8.165294 39 H 6.775813 9.898864 11.087524 9.497672 10.454934 40 H 7.123167 9.272804 8.919002 9.030480 9.980813 41 H 4.918316 7.248874 6.647723 6.580813 7.521121 42 H 5.268349 6.497234 2.224436 3.351889 3.512467 43 H 4.667076 6.968246 3.799081 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630795 6.149638 0.000000 10 N 15.700086 14.237179 13.664708 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831661 15.432669 12 C 1.321201 2.197962 1.339657 7.201552 14.603338 13 C 3.608974 2.433222 1.453643 4.891520 12.322274 14 C 4.483402 2.890710 2.442641 3.774998 11.368310 15 C 4.966188 3.797459 3.315752 3.605304 10.973518 16 C 5.589396 4.292455 4.233200 4.026344 11.131485 17 C 6.173283 5.240929 5.159066 4.839089 11.392798 18 C 6.439099 5.905143 5.525943 5.124992 11.274084 19 C 5.693685 5.403455 4.756962 5.071812 11.463966 20 C 4.805054 4.318274 3.555081 4.523855 11.465628 21 C 5.794075 4.354064 3.769415 2.409212 9.945400 22 C 7.091317 5.402401 5.044857 1.299078 8.870277 23 C 9.187361 7.247056 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251713 1.377638 6.860399 25 C 10.641959 8.983434 8.579010 2.458567 5.385952 26 C 11.818002 10.044657 9.751693 3.743064 4.826412 27 C 13.053037 11.344690 10.983427 4.878416 3.505829 28 C 13.233964 11.694340 11.182581 5.072164 2.591219 29 C 12.203709 10.805770 10.184406 4.219818 3.506383 30 C 10.876508 9.433841 8.845791 2.835659 4.827577 31 C 14.593096 13.098942 12.550485 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590077 16.197462 33 H 2.149049 3.226985 2.129020 7.346412 14.521551 34 H 5.902282 4.281497 4.497595 4.105145 11.208060 35 H 7.472415 6.986920 6.609104 5.580752 11.050829 36 H 6.048108 4.897398 4.045267 2.566003 9.703497 37 H 10.040380 8.016914 8.055383 3.346183 7.734631 38 H 11.857685 9.960251 9.809187 4.102893 5.626936 39 H 13.960910 12.182277 11.890211 5.843237 3.488146 40 H 12.523117 11.279119 10.552436 4.848434 3.489157 41 H 10.101781 8.806676 8.111398 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953973 12.122449 43 H 4.151282 2.777998 2.083207 5.076901 12.376345 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722386 4.145095 2.695377 1.567214 0.000000 16 C 5.119113 5.058559 3.898470 2.589745 1.478807 17 C 5.840238 5.742631 4.984930 3.820047 2.449963 18 C 6.404632 5.876228 5.301486 4.368021 2.816773 19 C 5.879500 4.964885 4.502340 3.883117 2.436574 20 C 4.945180 3.923187 3.175611 2.672040 1.469110 21 C 5.501303 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177551 3.870908 2.617309 2.687445 23 C 8.502749 8.397951 6.064489 4.789598 4.902267 24 C 8.809125 8.383294 6.024076 4.833443 4.741528 25 C 10.211659 9.655738 7.300494 6.185181 5.973805 26 C 11.292596 10.882780 8.498286 7.339367 7.182932 27 C 12.585343 12.073095 9.696021 8.585196 8.356593 28 C 12.903628 12.176260 9.858068 8.844194 8.509076 29 C 11.978360 11.101001 8.854028 7.920750 7.523657 30 C 10.614372 9.797960 7.527575 6.552805 6.198304 31 C 14.300183 13.511616 11.214437 10.236634 9.864593 32 H 1.080583 3.137030 4.464561 4.892512 5.502614 33 H 3.150809 1.079886 2.880078 4.054569 4.431674 34 H 5.195890 5.483394 4.174777 2.766820 2.218762 35 H 7.461603 6.923777 6.344805 5.376466 3.812834 36 H 5.974545 4.904120 2.751062 2.175347 2.208846 37 H 9.267811 9.315378 7.002114 5.728810 5.881812 38 H 11.217757 11.003844 8.617469 7.404306 7.351754 39 H 13.433023 13.014275 10.620001 9.482267 9.289085 40 H 12.408874 11.374637 9.222755 8.393193 7.925096 41 H 9.943199 8.982214 6.796805 5.918972 5.502708 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639134 3.742174 4.081578 3.659907 2.647776 22 C 3.118962 4.178458 4.709147 4.631644 3.880466 23 C 4.785136 5.668898 6.416717 6.694775 6.158037 24 C 4.863306 5.629832 6.078370 6.235077 5.775621 25 C 6.109133 6.701968 6.964738 7.140286 6.829934 26 C 7.157693 7.722946 8.095706 8.395582 8.120349 27 C 8.362806 8.826821 9.066973 9.361576 9.176820 28 C 8.660495 9.039379 9.057527 9.244949 9.132611 29 C 7.824128 8.191378 8.068041 8.127033 8.012958 30 C 6.522368 6.990562 6.963774 6.999159 6.783698 31 C 10.020148 10.327405 10.262210 10.451522 10.408341 32 H 5.667117 6.319750 7.009585 6.635761 5.801743 33 H 5.513838 6.104640 5.988975 4.901066 3.914425 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478052 4.396280 4.401356 3.723678 2.718980 37 H 5.620593 6.454104 7.289136 7.668452 7.171268 38 H 7.193186 7.819314 8.373704 8.754131 8.428563 39 H 9.210370 9.666793 9.977691 10.339372 10.163857 40 H 8.327834 8.616856 8.316792 8.281047 8.233421 41 H 5.995800 6.453139 6.283367 6.169551 5.937893 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332615 7.343033 9.050653 9.479269 10.912338 33 H 5.011423 6.459034 8.787385 8.609850 9.786639 34 H 2.953466 3.075174 4.323899 4.700225 6.035532 35 H 4.926034 5.369077 6.841648 6.419980 7.126865 36 H 1.084759 2.125343 4.475127 3.907341 4.938966 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725780 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475676 6.206998 7.351044 43 H 3.057452 4.072795 6.035224 6.085988 7.359070 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926716 13.248395 13.644698 12.777355 11.402819 33 H 11.074527 12.194880 12.175702 11.024137 9.776412 34 H 6.941768 8.218869 8.687014 7.990275 6.669774 35 H 8.193525 9.051913 8.975012 8.017384 7.039106 36 H 6.269782 7.328702 7.303788 6.204601 4.915554 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631304 9.739459 9.746856 8.640154 7.374346 43 H 8.484753 9.690248 9.914101 8.977522 7.664048 31 32 33 34 35 31 C 0.000000 32 H 15.055505 0.000000 33 H 13.462528 4.166214 0.000000 34 H 10.077477 5.610827 6.084722 0.000000 35 H 10.094072 8.033221 6.981924 4.187721 0.000000 36 H 8.617838 6.902241 4.883702 3.962510 5.179999 37 H 6.628637 9.736494 9.759991 5.033675 7.658882 38 H 4.579181 11.773217 11.295934 6.817628 8.522600 39 H 2.673493 14.053227 13.177075 8.986829 9.937794 40 H 2.673744 13.256419 11.197353 8.613154 8.210485 41 H 4.593721 10.783826 8.886302 6.289759 6.408384 42 H 11.049294 5.198523 2.576442 4.789095 6.246651 43 H 11.269327 4.796672 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633193 2.243272 0.000000 39 H 8.332291 4.693942 2.450941 0.000000 40 H 6.513255 6.336644 4.950816 4.297747 0.000000 41 H 4.096866 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477379 8.881630 10.716325 8.886710 43 H 3.193495 6.906272 8.548520 10.574673 9.391836 41 42 43 41 H 0.000000 42 H 6.536006 0.000000 43 H 7.008080 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200921 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3201765300 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000042 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2075 262. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2747 1230. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001033 0.000000135 -0.000000487 2 9 0.000000603 0.000001938 -0.000000477 3 9 0.000001345 -0.000000147 0.000000656 4 8 -0.000000469 -0.000000053 -0.000000189 5 1 -0.000000433 0.000000056 -0.000000212 6 7 0.000000860 -0.000000227 0.000000506 7 7 0.000000025 -0.000000176 0.000000074 8 7 0.000000438 -0.000000473 0.000000388 9 7 -0.000000234 -0.000000217 -0.000000022 10 7 -0.000000628 -0.000000468 0.000000010 11 6 0.000000361 0.000000027 0.000000119 12 6 0.000000865 -0.000000462 0.000000524 13 6 0.000000221 -0.000000702 0.000000374 14 6 0.000000075 -0.000000135 0.000000158 15 6 0.000000448 0.000000223 0.000000123 16 6 0.000000385 0.000000898 -0.000000185 17 6 0.000000754 0.000001335 -0.000000181 18 6 0.000001327 0.000001329 0.000000094 19 6 0.000001495 0.000000768 0.000000382 20 6 0.000001189 0.000000251 0.000000437 21 6 0.000000088 -0.000000226 0.000000123 22 6 -0.000000310 -0.000000148 -0.000000165 23 6 -0.000001195 0.000000074 -0.000000561 24 6 -0.000000750 -0.000000143 -0.000000279 25 6 -0.000000729 -0.000000198 -0.000000242 26 6 -0.000001185 -0.000000083 -0.000000487 27 6 -0.000001162 -0.000000190 -0.000000470 28 6 -0.000000650 -0.000000349 -0.000000172 29 6 -0.000000181 -0.000000453 0.000000082 30 6 -0.000000231 -0.000000367 0.000000058 31 6 -0.000000625 -0.000000470 -0.000000203 32 1 0.000000167 0.000000254 -0.000000014 33 1 0.000001257 -0.000000722 0.000000844 34 1 -0.000000109 0.000000975 -0.000000424 35 1 0.000001547 0.000001579 0.000000086 36 1 0.000000359 -0.000000584 0.000000380 37 1 -0.000001591 0.000000203 -0.000000791 38 1 -0.000001579 0.000000084 -0.000000735 39 1 -0.000001531 -0.000000062 -0.000000660 40 1 0.000000203 -0.000000627 0.000000331 41 1 0.000000149 -0.000000477 0.000000249 42 1 0.000000611 -0.000000900 0.000000616 43 1 -0.000000144 -0.000001068 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 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 0.000000099 RMS 0.000000019 Search for a local minimum. Step number 174 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -3.05D-11 DEPred=-1.90D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-7.95684749D-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: 0.66052 0.33948 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 -0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 -0.00000 2.28035 A8 1.95493 0.00000 -0.00000 0.00000 -0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 0.00000 2.05395 A42 2.11432 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 -0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 -0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 -0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00000 2.95563 D8 -0.00823 0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00000 0.00000 -0.87137 D21 -3.02772 -0.00000 0.00000 -0.00000 0.00000 -3.02772 D22 1.18530 -0.00000 0.00000 -0.00000 0.00000 1.18530 D23 2.25165 -0.00000 0.00000 -0.00000 -0.00000 2.25165 D24 0.09529 -0.00000 0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 -0.00000 0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 0.00000 0.00000 -0.92431 D37 2.85795 -0.00000 -0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 -0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 -0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 0.00000 0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 -0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13344 D64 -0.20372 -0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 -0.00000 0.00000 0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 -0.00000 0.00000 -0.00000 0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09331 -0.00000 -0.00000 -0.00002 -0.00002 -0.09333 D76 3.02135 -0.00000 0.00000 -0.00002 -0.00002 3.02134 D77 1.24516 -0.00000 0.00000 -0.00002 -0.00002 1.24514 D78 -1.92336 -0.00000 0.00000 -0.00002 -0.00002 -1.92338 D79 -2.68964 -0.00000 0.00000 -0.00002 -0.00002 -2.68966 D80 0.42502 -0.00000 0.00000 -0.00002 -0.00002 0.42501 D81 0.00549 0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13929 -0.00000 -0.00002 0.00000 -0.00002 -3.13930 D86 0.00230 -0.00000 -0.00002 0.00000 -0.00002 0.00228 D87 0.00176 -0.00000 -0.00002 0.00000 -0.00002 0.00174 D88 -3.13984 -0.00000 -0.00002 0.00000 -0.00002 -3.13985 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D91 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D100 -0.00040 -0.00000 0.00000 -0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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=-6.259432D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728855 5.277926 7.316789 2 9 0 -1.125666 7.880321 3.771381 3 9 0 3.832370 9.717970 3.954477 4 8 0 3.138746 5.678175 4.877468 5 1 0 3.377161 5.429821 3.958305 6 7 0 5.322732 7.403092 0.970477 7 7 0 4.498315 5.999974 2.520851 8 7 0 4.998404 7.112426 3.111059 9 7 0 2.015992 7.547903 8.471432 10 7 0 -0.444572 9.372470 15.439493 11 6 0 4.713129 6.224593 1.238920 12 6 0 5.480125 7.934852 2.169656 13 6 0 4.933350 7.261392 4.555585 14 6 0 3.529280 6.988482 5.058572 15 6 0 2.380151 8.045000 4.919172 16 6 0 1.043550 7.521096 4.564361 17 6 0 0.089437 8.349169 4.105275 18 6 0 0.282145 9.779901 4.196192 19 6 0 1.557728 10.217353 4.183377 20 6 0 2.589045 9.396520 4.382477 21 6 0 3.037549 7.616459 6.290601 22 6 0 2.288298 6.928974 7.362207 23 6 0 1.086626 5.483345 8.893708 24 6 0 1.331612 6.744127 9.356562 25 6 0 0.942204 7.293464 10.668428 26 6 0 0.248444 6.521599 11.607194 27 6 0 -0.110364 7.050904 12.833832 28 6 0 0.222760 8.373319 13.143675 29 6 0 0.915615 9.154604 12.215033 30 6 0 1.269309 8.614592 10.990479 31 6 0 -0.146571 8.926237 14.413884 32 1 0 4.420046 5.514107 0.479334 33 1 0 5.925482 8.891630 2.398539 34 1 0 0.837037 6.467194 4.690628 35 1 0 -0.579586 10.399879 4.437302 36 1 0 3.644156 8.421695 6.691005 37 1 0 0.575995 4.668835 9.384844 38 1 0 -0.017373 5.494965 11.384267 39 1 0 -0.647596 6.444893 13.553960 40 1 0 1.173626 10.179474 12.455470 41 1 0 1.805913 9.213400 10.265677 42 1 0 5.276789 8.258761 4.810327 43 1 0 5.594748 6.525100 5.018721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243154 0.000000 3 F 5.953478 5.290803 0.000000 4 O 2.845747 4.925249 4.201543 0.000000 5 H 3.744249 5.129848 4.312244 0.981520 0.000000 6 N 7.596575 7.046605 4.060061 4.796844 4.075065 7 N 5.585005 6.060420 4.040082 2.739640 1.910061 8 N 5.634137 6.207248 2.976550 2.938640 2.485440 9 N 2.562897 5.663125 5.330225 4.203931 5.167917 10 N 9.352401 11.782837 12.260391 11.749228 12.726658 11 C 6.836853 6.576193 4.511504 4.002035 3.132336 12 C 6.901033 6.797424 3.013336 4.231654 3.727855 13 C 4.671955 6.140824 2.758308 2.414702 2.476513 14 C 3.356646 4.911289 2.959898 1.379209 1.913936 15 C 3.718796 3.692600 2.416279 2.485772 2.959130 16 C 3.616257 2.337382 3.602184 2.807889 3.191626 17 C 4.736458 1.344537 3.988220 4.126593 4.399240 18 C 5.665587 2.402249 3.558983 5.044647 5.344054 19 C 5.851965 3.582187 2.340037 4.856492 5.126544 20 C 5.129613 4.058494 1.353651 3.791211 4.066417 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743845 5.045220 4.666399 2.908898 3.875516 23 C 1.715031 6.072722 7.061668 4.514348 5.441288 24 C 2.543270 6.206722 6.654326 4.946137 5.920545 25 C 3.989323 7.224247 7.701196 6.400717 7.377529 26 C 4.705945 8.070581 9.034677 7.372545 8.335848 27 C 6.079798 9.156789 10.074788 8.703151 9.672938 28 C 6.767746 9.481624 9.963871 9.170439 10.148175 29 C 6.299427 8.779856 8.778474 8.418297 9.386520 30 C 4.984027 7.641363 7.569151 7.034646 8.002330 31 C 8.197326 10.738503 11.218645 10.596530 11.574141 32 H 7.351808 6.869604 5.485840 4.583910 3.632898 33 H 7.406734 7.254386 2.735855 4.923137 4.572847 34 H 3.017684 2.587305 4.481237 2.440353 2.839836 35 H 6.313062 2.662673 4.490376 6.026129 6.370774 36 H 3.734068 5.618584 3.033865 3.327350 4.060818 37 H 2.444776 6.687320 8.098557 5.282319 6.154101 38 H 4.431794 8.054456 9.373157 7.234161 8.165294 39 H 6.775813 9.898882 11.087524 9.497671 10.454934 40 H 7.123166 9.272877 8.919013 9.030477 9.980811 41 H 4.918316 7.248940 6.647734 6.580810 7.521119 42 H 5.268354 6.497234 2.224436 3.351889 3.512468 43 H 4.667085 6.968246 3.799081 2.601765 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149636 0.000000 10 N 15.700085 14.237176 13.664702 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201551 14.603334 13 C 3.608974 2.433222 1.453643 4.891516 12.322263 14 C 4.483402 2.890710 2.442641 3.774997 11.368308 15 C 4.966188 3.797459 3.315753 3.605311 10.973532 16 C 5.589394 4.292452 4.233199 4.026359 11.131514 17 C 6.173280 5.240927 5.159065 4.839107 11.392840 18 C 6.439097 5.905142 5.525943 5.125009 11.274128 19 C 5.693685 5.403455 4.756962 5.071822 11.463995 20 C 4.805055 4.318274 3.555082 4.523862 11.465645 21 C 5.794075 4.354064 3.769415 2.409212 9.945400 22 C 7.091317 5.402401 5.044857 1.299078 8.870277 23 C 9.187361 7.247057 7.169027 2.303136 7.766413 24 C 9.310730 7.570252 7.251712 1.377638 6.860399 25 C 10.641959 8.983433 8.579007 2.458567 5.385952 26 C 11.818002 10.044657 9.751693 3.743064 4.826412 27 C 13.053037 11.344689 10.983425 4.878416 3.505829 28 C 13.233964 11.694337 11.182576 5.072164 2.591219 29 C 12.203708 10.805766 10.184399 4.219818 3.506383 30 C 10.876507 9.433839 8.845785 2.835659 4.827576 31 C 14.593095 13.098940 12.550479 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590077 16.197464 33 H 2.149049 3.226985 2.129020 7.346410 14.521546 34 H 5.902278 4.281493 4.497593 4.105161 11.208089 35 H 7.472414 6.986919 6.609104 5.580770 11.050883 36 H 6.048108 4.897398 4.045267 2.565999 9.703490 37 H 10.040380 8.016915 8.055384 3.346183 7.734631 38 H 11.857685 9.960252 9.809188 4.102894 5.626936 39 H 13.960910 12.182276 11.890210 5.843238 3.488146 40 H 12.523117 11.279115 10.552428 4.848434 3.489157 41 H 10.101781 8.806672 8.111390 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953968 12.122437 43 H 4.151282 2.777999 2.083207 5.076893 12.376325 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722385 4.145095 2.695377 1.567214 0.000000 16 C 5.119110 5.058558 3.898470 2.589745 1.478807 17 C 5.840234 5.742630 4.984930 3.820047 2.449963 18 C 6.404630 5.876228 5.301486 4.368021 2.816774 19 C 5.879499 4.964885 4.502340 3.883116 2.436574 20 C 4.945180 3.923188 3.175611 2.672040 1.469111 21 C 5.501303 4.801015 2.594304 1.467668 1.580074 22 C 6.623488 6.177551 3.870907 2.617309 2.687446 23 C 8.502750 8.397952 6.064491 4.789599 4.902266 24 C 8.809125 8.383294 6.024074 4.833443 4.741533 25 C 10.211659 9.655736 7.300488 6.185181 5.973813 26 C 11.292596 10.882780 8.498284 7.339367 7.182936 27 C 12.585343 12.073094 9.696017 8.585195 8.356599 28 C 12.903628 12.176257 9.858059 8.844192 8.509088 29 C 11.978360 11.100997 8.854015 7.920748 7.523674 30 C 10.614372 9.797956 7.527564 6.552803 6.198320 31 C 14.300183 13.511613 11.214427 10.236632 9.864606 32 H 1.080583 3.137030 4.464561 4.892511 5.502613 33 H 3.150809 1.079886 2.880078 4.054570 4.431675 34 H 5.195886 5.483392 4.174777 2.766821 2.218762 35 H 7.461602 6.923777 6.344806 5.376467 3.812834 36 H 5.974545 4.904121 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002116 5.728811 5.881810 38 H 11.217757 11.003845 8.617472 7.404306 7.351752 39 H 13.433023 13.014274 10.619999 9.482267 9.289088 40 H 12.408874 11.374632 9.222739 8.393190 7.925117 41 H 9.943199 8.982209 6.796790 5.918969 5.502729 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892872 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639135 3.742175 4.081578 3.659906 2.647774 22 C 3.118966 4.178462 4.709150 4.631644 3.880467 23 C 4.785137 5.668899 6.416716 6.694773 6.158036 24 C 4.863318 5.629846 6.078382 6.235084 5.775626 25 C 6.109151 6.701992 6.964761 7.140300 6.829942 26 C 7.157702 7.722958 8.095717 8.395587 8.120352 27 C 8.362820 8.826841 9.066991 9.361587 9.176826 28 C 8.660521 9.039415 9.057564 9.244974 9.132624 29 C 7.824161 8.191426 8.068091 8.127068 8.012978 30 C 6.522400 6.990606 6.963819 6.999191 6.783716 31 C 10.020176 10.327445 10.262250 10.451550 10.408356 32 H 5.667113 6.319746 7.009583 6.635760 5.801743 33 H 5.513838 6.104640 5.988976 4.901067 3.914427 34 H 1.081342 2.107931 3.395056 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396281 4.401356 3.723677 2.718979 37 H 5.620592 6.454102 7.289133 7.668449 7.171265 38 H 7.193184 7.819310 8.373698 8.754125 8.428559 39 H 9.210379 9.666805 9.977701 10.339378 10.163860 40 H 8.327875 8.616916 8.316855 8.281093 8.233447 41 H 5.995840 6.453196 6.283427 6.169595 5.937918 42 H 4.304064 5.235827 5.257138 4.249772 2.949834 43 H 4.681011 5.871121 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332614 7.343033 9.050653 9.479270 10.912339 33 H 5.011423 6.459034 8.787386 8.609849 9.786637 34 H 2.953469 3.075180 4.323903 4.700238 6.035551 35 H 4.926034 5.369079 6.841646 6.419994 7.126892 36 H 1.084759 2.125342 4.475127 3.907338 4.938962 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148674 6.475677 6.206995 7.351039 43 H 3.057452 4.072794 6.035225 6.085982 7.359059 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926717 13.248396 13.644700 12.777358 11.402821 33 H 11.074526 12.194879 12.175698 11.024131 9.776407 34 H 6.941779 8.218885 8.687039 7.990308 6.669805 35 H 8.193537 9.051935 8.975056 8.017445 7.039161 36 H 6.269780 7.328699 7.303783 6.204593 4.915546 37 H 2.911849 4.247453 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631302 9.739454 9.746846 8.640140 7.374333 43 H 8.484749 9.690240 9.914083 8.977499 7.664027 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462524 4.166214 0.000000 34 H 10.077504 5.610822 6.084721 0.000000 35 H 10.094122 8.033219 6.981925 4.187721 0.000000 36 H 8.617832 6.902241 4.883703 3.962512 5.179999 37 H 6.628636 9.736494 9.759993 5.033676 7.658877 38 H 4.579181 11.773216 11.295936 6.817628 8.522593 39 H 2.673493 14.053228 13.177075 8.986840 9.937806 40 H 2.673744 13.256422 11.197346 8.613193 8.210563 41 H 4.593721 10.783829 8.886296 6.289797 6.408455 42 H 11.049283 5.198523 2.576441 4.789096 6.246652 43 H 11.269308 4.796672 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633193 2.243272 0.000000 39 H 8.332289 4.693942 2.450941 0.000000 40 H 6.513246 6.336644 4.950816 4.297747 0.000000 41 H 4.096854 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477381 8.881633 10.716322 8.886692 43 H 3.193496 6.906275 8.548524 10.574668 9.391806 41 42 43 41 H 0.000000 42 H 6.535989 0.000000 43 H 7.008051 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200914 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3197289849 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3169. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3285 2638. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3169. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3222 1788. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001036 0.000000019 -0.000000476 2 9 0.000000656 0.000001939 -0.000000441 3 9 0.000001179 -0.000000183 0.000000711 4 8 -0.000000444 -0.000000033 -0.000000281 5 1 -0.000000428 0.000000030 -0.000000149 6 7 0.000000896 -0.000000121 0.000000295 7 7 0.000000108 -0.000000028 0.000000093 8 7 0.000000376 -0.000000464 0.000000292 9 7 -0.000000337 -0.000000199 0.000000005 10 7 -0.000000592 -0.000000583 -0.000000268 11 6 0.000000252 -0.000000124 0.000000267 12 6 0.000000888 -0.000000592 0.000000812 13 6 0.000000215 -0.000000693 0.000000328 14 6 -0.000000017 -0.000000286 0.000000044 15 6 0.000000652 0.000000477 0.000000016 16 6 0.000000293 0.000000924 -0.000000170 17 6 0.000000642 0.000001317 -0.000000214 18 6 0.000001412 0.000001263 0.000000106 19 6 0.000001692 0.000000672 0.000000418 20 6 0.000001124 0.000000396 0.000000297 21 6 0.000000184 -0.000000261 0.000000221 22 6 -0.000000371 -0.000000167 -0.000000044 23 6 -0.000001107 0.000000130 -0.000000603 24 6 -0.000000739 -0.000000116 -0.000000296 25 6 -0.000000689 -0.000000158 -0.000000263 26 6 -0.000001138 -0.000000076 -0.000000525 27 6 -0.000001105 0.000000013 -0.000000362 28 6 -0.000000723 -0.000000369 -0.000000076 29 6 -0.000000300 -0.000000492 0.000000198 30 6 -0.000000253 -0.000000459 0.000000015 31 6 -0.000000603 -0.000000411 -0.000000100 32 1 0.000000156 0.000000274 -0.000000068 33 1 0.000001242 -0.000000704 0.000000823 34 1 -0.000000123 0.000000890 -0.000000422 35 1 0.000001512 0.000001628 0.000000116 36 1 0.000000390 -0.000000543 0.000000410 37 1 -0.000001592 0.000000192 -0.000000801 38 1 -0.000001540 0.000000033 -0.000000725 39 1 -0.000001484 -0.000000083 -0.000000661 40 1 0.000000151 -0.000000620 0.000000292 41 1 0.000000119 -0.000000452 0.000000210 42 1 0.000000600 -0.000000900 0.000000623 43 1 -0.000000117 -0.000001078 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001939 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 0.000000225 RMS 0.000000063 Search for a local minimum. Step number 175 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -1.82D-12 DEPred=-6.26D-12 R= 2.91D-01 Trust test= 2.91D-01 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-9.33091109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17919 0.82081 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 0.00000 -0.00000 0.00000 2.06497 R21 2.96161 0.00000 0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 -0.00000 0.00000 -0.00000 2.77349 R23 2.79454 0.00000 -0.00000 0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73351 0.00000 -0.00000 0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 -0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 -0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 -0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 -0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 -0.00000 0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 0.00000 2.09987 A34 2.10770 0.00000 -0.00000 0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 -0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 0.00000 -0.00000 2.11432 A43 2.10718 0.00000 0.00000 -0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 -0.00000 0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 0.00000 -0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 -0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 -0.00000 0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 -0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00000 0.00000 1.73458 D7 2.95563 0.00000 0.00000 -0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 -0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 0.00000 -0.00000 -0.00000 -0.00000 -3.02772 D22 1.18530 0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 0.00000 0.00000 -0.00000 -0.00000 2.25165 D24 0.09529 0.00000 0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 -0.00000 0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 -0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 0.00000 -0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 0.00000 -0.00000 -2.51650 D56 0.49314 0.00000 -0.00000 0.00000 -0.00000 0.49314 D57 1.19642 0.00000 -0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31373 0.00000 -0.00000 0.00000 -0.00000 2.31373 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13344 0.00000 0.00000 -0.00000 0.00000 3.13344 D64 -0.20372 0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 0.00000 0.00000 2.92332 D67 -2.84763 -0.00000 -0.00000 0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 -0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 -0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 0.00000 -0.24084 D75 -0.09333 0.00000 0.00002 -0.00001 0.00001 -0.09332 D76 3.02134 0.00000 0.00001 -0.00001 0.00001 3.02134 D77 1.24514 0.00000 0.00001 -0.00001 0.00001 1.24515 D78 -1.92338 0.00000 0.00001 -0.00001 0.00001 -1.92337 D79 -2.68966 0.00000 0.00001 -0.00001 0.00001 -2.68965 D80 0.42501 0.00000 0.00001 -0.00001 0.00001 0.42502 D81 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00549 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14029 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13930 0.00000 0.00001 0.00000 0.00002 -3.13929 D86 0.00228 0.00000 0.00001 0.00000 0.00002 0.00230 D87 0.00174 0.00000 0.00001 0.00000 0.00002 0.00176 D88 -3.13985 0.00000 0.00001 0.00000 0.00002 -3.13984 D89 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D99 3.14099 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 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=-1.938820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728863 5.277922 7.316791 2 9 0 -1.125665 7.880337 3.771394 3 9 0 3.832378 9.717968 3.954480 4 8 0 3.138742 5.678174 4.877465 5 1 0 3.377156 5.429821 3.958301 6 7 0 5.322726 7.403090 0.970473 7 7 0 4.498309 5.999972 2.520847 8 7 0 4.998402 7.112421 3.111056 9 7 0 2.015994 7.547901 8.471432 10 7 0 -0.444588 9.372474 15.439485 11 6 0 4.713122 6.224592 1.238916 12 6 0 5.480123 7.934848 2.169653 13 6 0 4.933350 7.261385 4.555582 14 6 0 3.529281 6.988479 5.058571 15 6 0 2.380156 8.045001 4.919175 16 6 0 1.043551 7.521103 4.564367 17 6 0 0.089441 8.349179 4.105285 18 6 0 0.282154 9.779911 4.196204 19 6 0 1.557738 10.217358 4.183386 20 6 0 2.589052 9.396522 4.382482 21 6 0 3.037555 7.616456 6.290602 22 6 0 2.288303 6.928971 7.362208 23 6 0 1.086632 5.483342 8.893709 24 6 0 1.331615 6.744125 9.356562 25 6 0 0.942204 7.293463 10.668427 26 6 0 0.248461 6.521592 11.607200 27 6 0 -0.110352 7.050898 12.833837 28 6 0 0.222753 8.373321 13.143670 29 6 0 0.915592 9.154611 12.215021 30 6 0 1.269289 8.614598 10.990469 31 6 0 -0.146583 8.926240 14.413877 32 1 0 4.420036 5.514108 0.479329 33 1 0 5.925482 8.891625 2.398536 34 1 0 0.837035 6.467201 4.690633 35 1 0 -0.579575 10.399892 4.437318 36 1 0 3.644165 8.421689 6.691007 37 1 0 0.576001 4.668832 9.384845 38 1 0 -0.017340 5.494952 11.384281 39 1 0 -0.647571 6.444883 13.553970 40 1 0 1.173587 10.179487 12.455451 41 1 0 1.805882 9.213410 10.265662 42 1 0 5.276793 8.258753 4.810325 43 1 0 5.594748 6.525090 5.018715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243160 0.000000 3 F 5.953479 5.290803 0.000000 4 O 2.845746 4.925250 4.201544 0.000000 5 H 3.744248 5.129850 4.312244 0.981520 0.000000 6 N 7.596574 7.046607 4.060061 4.796843 4.075065 7 N 5.585004 6.060423 4.040082 2.739640 1.910061 8 N 5.634135 6.207249 2.976550 2.938640 2.485440 9 N 2.562897 5.663116 5.330224 4.203931 5.167917 10 N 9.352401 11.782813 12.260389 11.749229 12.726658 11 C 6.836852 6.576197 4.511504 4.002035 3.132335 12 C 6.901032 6.797425 3.013336 4.231653 3.727854 13 C 4.671953 6.140824 2.758308 2.414702 2.476512 14 C 3.356645 4.911289 2.959898 1.379209 1.913936 15 C 3.718799 3.692600 2.416279 2.485772 2.959131 16 C 3.616262 2.337382 3.602184 2.807889 3.191628 17 C 4.736464 1.344537 3.988220 4.126593 4.399242 18 C 5.665592 2.402249 3.558983 5.044647 5.344055 19 C 5.851969 3.582187 2.340037 4.856492 5.126545 20 C 5.129616 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873237 3.241229 2.400860 3.215016 22 C 1.743846 5.045217 4.666399 2.908898 3.875517 23 C 1.715031 6.072722 7.061669 4.514348 5.441288 24 C 2.543270 6.206715 6.654326 4.946137 5.920545 25 C 3.989323 7.224235 7.701196 6.400717 7.377529 26 C 4.705945 8.070580 9.034678 7.372545 8.335848 27 C 6.079798 9.156784 10.074788 8.703151 9.672938 28 C 6.767746 9.481605 9.963869 9.170440 10.148175 29 C 6.299427 8.779826 8.778470 8.418298 9.386521 30 C 4.984027 7.641334 7.569147 7.034647 8.002330 31 C 8.197326 10.738481 11.218643 10.596531 11.574142 32 H 7.351808 6.869609 5.485841 4.583910 3.632898 33 H 7.406732 7.254386 2.735853 4.923136 4.572846 34 H 3.017689 2.587305 4.481237 2.440353 2.839838 35 H 6.313068 2.662673 4.490376 6.026129 6.370776 36 H 3.734067 5.618584 3.033866 3.327350 4.060819 37 H 2.444776 6.687321 8.098557 5.282319 6.154100 38 H 4.431794 8.054470 9.373160 7.234160 8.165293 39 H 6.775813 9.898884 11.087526 9.497671 10.454934 40 H 7.123167 9.272837 8.919007 9.030478 9.980812 41 H 4.918316 7.248901 6.647728 6.580811 7.521120 42 H 5.268352 6.497234 2.224436 3.351889 3.512468 43 H 4.667081 6.968246 3.799081 2.601765 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149637 0.000000 10 N 15.700086 14.237178 13.664705 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339657 7.201551 14.603336 13 C 3.608974 2.433222 1.453643 4.891517 12.322268 14 C 4.483402 2.890711 2.442641 3.774997 11.368309 15 C 4.966188 3.797460 3.315753 3.605308 10.973526 16 C 5.589395 4.292454 4.233199 4.026353 11.131502 17 C 6.173282 5.240930 5.159066 4.839100 11.392822 18 C 6.439099 5.905144 5.525943 5.125002 11.274109 19 C 5.693685 5.403457 4.756963 5.071818 11.463983 20 C 4.805055 4.318275 3.555082 4.523859 11.465638 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402401 5.044857 1.299078 8.870277 23 C 9.187361 7.247057 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251712 1.377638 6.860399 25 C 10.641959 8.983433 8.579008 2.458567 5.385952 26 C 11.818002 10.044657 9.751692 3.743064 4.826412 27 C 13.053037 11.344689 10.983425 4.878416 3.505829 28 C 13.233964 11.694338 11.182578 5.072164 2.591219 29 C 12.203709 10.805768 10.184403 4.219818 3.506383 30 C 10.876508 9.433840 8.845789 2.835659 4.827576 31 C 14.593096 13.098941 12.550482 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590077 16.197463 33 H 2.149049 3.226985 2.129020 7.346411 14.521548 34 H 5.902279 4.281495 4.497594 4.105155 11.208077 35 H 7.472415 6.986921 6.609104 5.580762 11.050859 36 H 6.048108 4.897398 4.045267 2.566001 9.703493 37 H 10.040379 8.016914 8.055383 3.346183 7.734631 38 H 11.857684 9.960251 9.809186 4.102894 5.626935 39 H 13.960910 12.182276 11.890209 5.843238 3.488146 40 H 12.523117 11.279118 10.552433 4.848434 3.489157 41 H 10.101781 8.806674 8.111395 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953970 12.122443 43 H 4.151282 2.777998 2.083207 5.076896 12.376333 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722386 4.145094 2.695377 1.567214 0.000000 16 C 5.119112 5.058558 3.898470 2.589745 1.478807 17 C 5.840237 5.742630 4.984930 3.820047 2.449963 18 C 6.404633 5.876228 5.301486 4.368021 2.816774 19 C 5.879501 4.964885 4.502340 3.883117 2.436574 20 C 4.945181 3.923187 3.175611 2.672040 1.469110 21 C 5.501303 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177551 3.870907 2.617309 2.687446 23 C 8.502749 8.397951 6.064490 4.789599 4.902267 24 C 8.809125 8.383294 6.024074 4.833443 4.741531 25 C 10.211659 9.655737 7.300490 6.185181 5.973810 26 C 11.292596 10.882780 8.498283 7.339367 7.182936 27 C 12.585343 12.073094 9.696017 8.585195 8.356598 28 C 12.903628 12.176258 9.858063 8.844193 8.509083 29 C 11.978360 11.101000 8.854022 7.920749 7.523665 30 C 10.614372 9.797958 7.527570 6.552804 6.198312 31 C 14.300183 13.511614 11.214431 10.236633 9.864601 32 H 1.080583 3.137030 4.464561 4.892512 5.502614 33 H 3.150809 1.079886 2.880078 4.054569 4.431674 34 H 5.195888 5.483393 4.174777 2.766821 2.218762 35 H 7.461604 6.923777 6.344805 5.376466 3.812834 36 H 5.974545 4.904120 2.751062 2.175347 2.208846 37 H 9.267811 9.315378 7.002115 5.728810 5.881811 38 H 11.217757 11.003843 8.617468 7.404305 7.351756 39 H 13.433023 13.014273 10.619998 9.482267 9.289090 40 H 12.408874 11.374635 9.222748 8.393192 7.925105 41 H 9.943199 8.982212 6.796799 5.918971 5.502716 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639134 3.742174 4.081578 3.659906 2.647775 22 C 3.118965 4.178460 4.709148 4.631644 3.880467 23 C 4.785137 5.668899 6.416717 6.694774 6.158037 24 C 4.863313 5.629841 6.078377 6.235081 5.775624 25 C 6.109144 6.701983 6.964752 7.140295 6.829939 26 C 7.157702 7.722959 8.095718 8.395589 8.120354 27 C 8.362818 8.826837 9.066988 9.361586 9.176826 28 C 8.660510 9.039400 9.057548 9.244964 9.132619 29 C 7.824144 8.191401 8.068065 8.127050 8.012968 30 C 6.522383 6.990583 6.963795 6.999173 6.783706 31 C 10.020164 10.327428 10.262233 10.451538 10.408350 32 H 5.667116 6.319750 7.009586 6.635762 5.801744 33 H 5.513837 6.104639 5.988975 4.901065 3.914425 34 H 1.081342 2.107931 3.395056 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396280 4.401356 3.723677 2.718979 37 H 5.620593 6.454103 7.289134 7.668451 7.171267 38 H 7.193192 7.819322 8.373710 8.754135 8.428565 39 H 9.210381 9.666808 9.977705 10.339381 10.163862 40 H 8.327853 8.616883 8.316820 8.281067 8.233432 41 H 5.995817 6.453162 6.283390 6.169568 5.937903 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332615 7.343033 9.050653 9.479270 10.912338 33 H 5.011423 6.459034 8.787385 8.609849 9.786638 34 H 2.953468 3.075178 4.323902 4.700233 6.035544 35 H 4.926033 5.369078 6.841647 6.419988 7.126881 36 H 1.084759 2.125343 4.475127 3.907339 4.938964 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475677 6.206996 7.351041 43 H 3.057452 4.072794 6.035224 6.085983 7.359063 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926717 13.248396 13.644699 12.777357 11.402820 33 H 11.074526 12.194879 12.175700 11.024134 9.776410 34 H 6.941778 8.218881 8.687029 7.990292 6.669790 35 H 8.193538 9.051931 8.975037 8.017413 7.039131 36 H 6.269780 7.328699 7.303785 6.204597 4.915550 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631302 9.739455 9.746850 8.640148 7.374340 43 H 8.484747 9.690241 9.914090 8.977511 7.664038 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462526 4.166214 0.000000 34 H 10.077493 5.610825 6.084721 0.000000 35 H 10.094101 8.033222 6.981924 4.187721 0.000000 36 H 8.617835 6.902241 4.883702 3.962512 5.179998 37 H 6.628636 9.736494 9.759992 5.033676 7.658879 38 H 4.579181 11.773217 11.295934 6.817635 8.522607 39 H 2.673493 14.053228 13.177074 8.986840 9.937810 40 H 2.673744 13.256421 11.197350 8.613173 8.210519 41 H 4.593721 10.783828 8.886300 6.289775 6.408411 42 H 11.049288 5.198523 2.576441 4.789096 6.246652 43 H 11.269316 4.796672 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633192 2.243272 0.000000 39 H 8.332288 4.693942 2.450941 0.000000 40 H 6.513251 6.336644 4.950816 4.297747 0.000000 41 H 4.096861 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477380 8.881629 10.716321 8.886702 43 H 3.193496 6.906273 8.548517 10.574666 9.391822 41 42 43 41 H 0.000000 42 H 6.536000 0.000000 43 H 7.008068 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200917 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3198987845 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000007 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2474. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2335 1821. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001025 0.000000120 -0.000000500 2 9 0.000000564 0.000001915 -0.000000486 3 9 0.000001414 -0.000000102 0.000000638 4 8 -0.000000452 -0.000000004 -0.000000201 5 1 -0.000000414 0.000000033 -0.000000209 6 7 0.000000866 -0.000000207 0.000000479 7 7 0.000000023 -0.000000195 0.000000061 8 7 0.000000403 -0.000000432 0.000000382 9 7 -0.000000233 -0.000000238 -0.000000056 10 7 -0.000000592 -0.000000529 -0.000000129 11 6 0.000000349 0.000000014 0.000000149 12 6 0.000000903 -0.000000495 0.000000544 13 6 0.000000205 -0.000000716 0.000000411 14 6 0.000000002 -0.000000200 0.000000106 15 6 0.000000458 0.000000210 0.000000118 16 6 0.000000349 0.000000921 -0.000000178 17 6 0.000000882 0.000001375 -0.000000161 18 6 0.000001312 0.000001264 0.000000116 19 6 0.000001440 0.000000828 0.000000364 20 6 0.000001126 0.000000211 0.000000448 21 6 0.000000112 -0.000000262 0.000000143 22 6 -0.000000339 -0.000000128 -0.000000112 23 6 -0.000001176 0.000000070 -0.000000580 24 6 -0.000000749 -0.000000098 -0.000000262 25 6 -0.000000715 -0.000000180 -0.000000241 26 6 -0.000001197 -0.000000071 -0.000000511 27 6 -0.000001159 -0.000000116 -0.000000449 28 6 -0.000000670 -0.000000352 -0.000000137 29 6 -0.000000195 -0.000000484 0.000000124 30 6 -0.000000215 -0.000000403 0.000000052 31 6 -0.000000640 -0.000000427 -0.000000112 32 1 0.000000167 0.000000262 -0.000000022 33 1 0.000001242 -0.000000716 0.000000840 34 1 -0.000000107 0.000000992 -0.000000423 35 1 0.000001569 0.000001584 0.000000079 36 1 0.000000379 -0.000000569 0.000000389 37 1 -0.000001606 0.000000189 -0.000000787 38 1 -0.000001583 0.000000069 -0.000000741 39 1 -0.000001527 -0.000000068 -0.000000663 40 1 0.000000200 -0.000000627 0.000000323 41 1 0.000000146 -0.000000472 0.000000239 42 1 0.000000610 -0.000000891 0.000000612 43 1 -0.000000126 -0.000001071 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 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 0.000000092 RMS 0.000000023 Search for a local minimum. Step number 176 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -1.50D-11 DEPred=-1.94D-11 R= 7.74D-01 Trust test= 7.74D-01 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.06554744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77609 0.22391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 -0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 0.00000 2.64298 R39 2.61408 0.00000 -0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 -0.00000 0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 -0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 0.00000 -0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 -0.00000 2.12588 A12 1.92612 0.00000 -0.00000 0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 -0.00000 0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 -0.00000 0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 -0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 0.00000 2.09387 A68 2.09394 0.00000 -0.00000 0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 -0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 -0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 0.00000 -0.00000 0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 0.00000 -0.00000 -0.00000 -3.02772 D22 1.18529 -0.00000 0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 0.00000 -0.00000 -0.00000 2.25165 D24 0.09529 -0.00000 0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 0.00000 0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 -0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 -0.00000 0.00000 1.54945 D39 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 -0.00000 0.00000 -0.00000 0.00000 0.30108 D49 -0.25974 0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 -0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31373 -0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 -0.00000 0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 0.00000 -0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 0.00000 -0.00000 -0.24084 D75 -0.09332 -0.00000 -0.00000 -0.00000 -0.00000 -0.09333 D76 3.02134 -0.00000 -0.00000 -0.00000 -0.00000 3.02134 D77 1.24515 -0.00000 -0.00000 -0.00000 -0.00000 1.24515 D78 -1.92337 -0.00000 -0.00000 -0.00000 -0.00000 -1.92337 D79 -2.68965 -0.00000 -0.00000 -0.00000 -0.00000 -2.68965 D80 0.42502 -0.00000 -0.00000 -0.00000 -0.00000 0.42501 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 -0.00000 0.00000 -0.00000 3.14028 D84 -0.00079 0.00000 -0.00000 0.00000 -0.00000 -0.00079 D85 -3.13929 -0.00000 -0.00000 0.00000 -0.00000 -3.13929 D86 0.00230 -0.00000 -0.00000 0.00000 -0.00000 0.00229 D87 0.00176 -0.00000 -0.00000 0.00000 -0.00000 0.00176 D88 -3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13984 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 -0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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 0.000005 0.000004 NO Predicted change in Energy=-1.892670D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728857 5.277924 7.316789 2 9 0 -1.125665 7.880332 3.771387 3 9 0 3.832375 9.717969 3.954481 4 8 0 3.138743 5.678174 4.877466 5 1 0 3.377158 5.429821 3.958303 6 7 0 5.322729 7.403090 0.970475 7 7 0 4.498313 5.999972 2.520849 8 7 0 4.998403 7.112423 3.111058 9 7 0 2.015993 7.547901 8.471432 10 7 0 -0.444580 9.372472 15.439489 11 6 0 4.713126 6.224592 1.238918 12 6 0 5.480124 7.934849 2.169655 13 6 0 4.933350 7.261387 4.555583 14 6 0 3.529280 6.988480 5.058572 15 6 0 2.380154 8.045001 4.919174 16 6 0 1.043551 7.521101 4.564363 17 6 0 0.089440 8.349176 4.105280 18 6 0 0.282151 9.779908 4.196198 19 6 0 1.557735 10.217357 4.183382 20 6 0 2.589050 9.396522 4.382481 21 6 0 3.037552 7.616457 6.290602 22 6 0 2.288300 6.928972 7.362207 23 6 0 1.086627 5.483344 8.893708 24 6 0 1.331613 6.744126 9.356562 25 6 0 0.942204 7.293463 10.668428 26 6 0 0.248457 6.521594 11.607199 27 6 0 -0.110354 7.050899 12.833837 28 6 0 0.222757 8.373320 13.143673 29 6 0 0.915599 9.154609 12.215025 30 6 0 1.269294 8.614596 10.990472 31 6 0 -0.146576 8.926239 14.413881 32 1 0 4.420042 5.514107 0.479331 33 1 0 5.925481 8.891627 2.398538 34 1 0 0.837036 6.467199 4.690630 35 1 0 -0.579579 10.399888 4.437310 36 1 0 3.644161 8.421691 6.691006 37 1 0 0.575996 4.668834 9.384844 38 1 0 -0.017348 5.494956 11.384278 39 1 0 -0.647575 6.444885 13.553969 40 1 0 1.173599 10.179483 12.455457 41 1 0 1.805889 9.213407 10.265666 42 1 0 5.276791 8.258756 4.810327 43 1 0 5.594748 6.525093 5.018718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243157 0.000000 3 F 5.953479 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129850 4.312245 0.981520 0.000000 6 N 7.596574 7.046606 4.060062 4.796843 4.075065 7 N 5.585005 6.060422 4.040083 2.739640 1.910061 8 N 5.634136 6.207248 2.976551 2.938640 2.485440 9 N 2.562897 5.663121 5.330224 4.203931 5.167917 10 N 9.352401 11.782825 12.260389 11.749229 12.726658 11 C 6.836853 6.576196 4.511506 4.002035 3.132335 12 C 6.901032 6.797424 3.013336 4.231653 3.727854 13 C 4.671954 6.140824 2.758308 2.414702 2.476512 14 C 3.356645 4.911289 2.959898 1.379209 1.913936 15 C 3.718798 3.692600 2.416279 2.485772 2.959131 16 C 3.616260 2.337382 3.602184 2.807889 3.191627 17 C 4.736461 1.344537 3.988220 4.126593 4.399242 18 C 5.665590 2.402249 3.558983 5.044647 5.344055 19 C 5.851967 3.582187 2.340037 4.856492 5.126545 20 C 5.129614 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743846 5.045219 4.666398 2.908898 3.875517 23 C 1.715031 6.072723 7.061668 4.514348 5.441289 24 C 2.543270 6.206719 6.654325 4.946137 5.920545 25 C 3.989323 7.224241 7.701195 6.400717 7.377529 26 C 4.705945 8.070584 9.034677 7.372545 8.335848 27 C 6.079799 9.156790 10.074787 8.703151 9.672938 28 C 6.767746 9.481615 9.963869 9.170440 10.148175 29 C 6.299427 8.779838 8.778470 8.418298 9.386521 30 C 4.984027 7.641346 7.569147 7.034647 8.002330 31 C 8.197326 10.738492 11.218643 10.596530 11.574142 32 H 7.351808 6.869607 5.485842 4.583910 3.632898 33 H 7.406733 7.254384 2.735853 4.923136 4.572846 34 H 3.017687 2.587305 4.481237 2.440353 2.839838 35 H 6.313065 2.662673 4.490376 6.026129 6.370776 36 H 3.734068 5.618584 3.033865 3.327350 4.060819 37 H 2.444776 6.687321 8.098557 5.282319 6.154101 38 H 4.431794 8.054470 9.373159 7.234161 8.165294 39 H 6.775813 9.898888 11.087525 9.497671 10.454934 40 H 7.123166 9.272852 8.919007 9.030478 9.980812 41 H 4.918316 7.248914 6.647728 6.580811 7.521120 42 H 5.268353 6.497234 2.224436 3.351889 3.512467 43 H 4.667083 6.968246 3.799081 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630794 6.149636 0.000000 10 N 15.700085 14.237177 13.664703 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432669 12 C 1.321201 2.197963 1.339657 7.201550 14.603335 13 C 3.608974 2.433222 1.453643 4.891516 12.322265 14 C 4.483402 2.890711 2.442641 3.774997 11.368308 15 C 4.966187 3.797460 3.315753 3.605309 10.973529 16 C 5.589394 4.292454 4.233199 4.026356 11.131508 17 C 6.173281 5.240929 5.159066 4.839104 11.392831 18 C 6.439098 5.905144 5.525943 5.125005 11.274118 19 C 5.693685 5.403457 4.756963 5.071820 11.463989 20 C 4.805055 4.318276 3.555082 4.523860 11.465641 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247057 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251712 1.377638 6.860398 25 C 10.641959 8.983433 8.579008 2.458567 5.385952 26 C 11.818002 10.044657 9.751692 3.743064 4.826412 27 C 13.053037 11.344689 10.983425 4.878416 3.505829 28 C 13.233964 11.694338 11.182577 5.072164 2.591219 29 C 12.203708 10.805768 10.184401 4.219818 3.506383 30 C 10.876507 9.433840 8.845787 2.835659 4.827576 31 C 14.593095 13.098940 12.550480 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197464 33 H 2.149049 3.226985 2.129020 7.346410 14.521546 34 H 5.902278 4.281495 4.497593 4.105158 11.208083 35 H 7.472414 6.986921 6.609104 5.580766 11.050871 36 H 6.048108 4.897398 4.045267 2.566000 9.703491 37 H 10.040380 8.016915 8.055384 3.346183 7.734631 38 H 11.857685 9.960252 9.809186 4.102894 5.626935 39 H 13.960910 12.182276 11.890209 5.843237 3.488146 40 H 12.523116 11.279117 10.552431 4.848434 3.489157 41 H 10.101781 8.806673 8.111393 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953969 12.122439 43 H 4.151282 2.777998 2.083207 5.076894 12.376328 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722386 4.145094 2.695377 1.567214 0.000000 16 C 5.119112 5.058557 3.898470 2.589745 1.478807 17 C 5.840236 5.742629 4.984929 3.820047 2.449963 18 C 6.404632 5.876227 5.301486 4.368021 2.816774 19 C 5.879501 4.964884 4.502340 3.883117 2.436574 20 C 4.945181 3.923187 3.175611 2.672040 1.469110 21 C 5.501303 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870907 2.617309 2.687446 23 C 8.502750 8.397951 6.064490 4.789599 4.902267 24 C 8.809125 8.383293 6.024074 4.833443 4.741532 25 C 10.211659 9.655736 7.300489 6.185181 5.973812 26 C 11.292596 10.882779 8.498283 7.339367 7.182937 27 C 12.585344 12.073094 9.696016 8.585195 8.356599 28 C 12.903628 12.176257 9.858061 8.844192 8.509085 29 C 11.978360 11.100998 8.854019 7.920749 7.523668 30 C 10.614372 9.797957 7.527567 6.552803 6.198315 31 C 14.300183 13.511613 11.214428 10.236632 9.864603 32 H 1.080583 3.137030 4.464561 4.892512 5.502614 33 H 3.150809 1.079886 2.880078 4.054569 4.431673 34 H 5.195888 5.483392 4.174777 2.766820 2.218762 35 H 7.461603 6.923776 6.344805 5.376466 3.812834 36 H 5.974545 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002116 5.728811 5.881811 38 H 11.217757 11.003843 8.617468 7.404306 7.351756 39 H 13.433023 13.014273 10.619997 9.482267 9.289090 40 H 12.408874 11.374633 9.222745 8.393191 7.925109 41 H 9.943199 8.982211 6.796796 5.918970 5.502720 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892871 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742175 4.081578 3.659906 2.647775 22 C 3.118966 4.178461 4.709149 4.631644 3.880467 23 C 4.785137 5.668899 6.416716 6.694774 6.158036 24 C 4.863316 5.629844 6.078380 6.235083 5.775625 25 C 6.109148 6.701988 6.964756 7.140297 6.829940 26 C 7.157704 7.722961 8.095720 8.395590 8.120354 27 C 8.362821 8.826842 9.066992 9.361588 9.176826 28 C 8.660515 9.039408 9.057556 9.244969 9.132621 29 C 7.824151 8.191411 8.068075 8.127057 8.012971 30 C 6.522389 6.990592 6.963804 6.999179 6.783709 31 C 10.020170 10.327437 10.262241 10.451543 10.408352 32 H 5.667116 6.319749 7.009586 6.635763 5.801745 33 H 5.513836 6.104638 5.988973 4.901065 3.914425 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396280 4.401356 3.723677 2.718979 37 H 5.620593 6.454103 7.289133 7.668450 7.171266 38 H 7.193192 7.819321 8.373709 8.754134 8.428564 39 H 9.210383 9.666811 9.977707 10.339382 10.163862 40 H 8.327861 8.616895 8.316832 8.281076 8.233437 41 H 5.995825 6.453173 6.283402 6.169576 5.937907 42 H 4.304063 5.235827 5.257137 4.249771 2.949834 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332615 7.343033 9.050654 9.479270 10.912339 33 H 5.011422 6.459033 8.787385 8.609848 9.786637 34 H 2.953468 3.075179 4.323903 4.700236 6.035548 35 H 4.926034 5.369079 6.841647 6.419991 7.126887 36 H 1.084759 2.125342 4.475127 3.907338 4.938963 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475677 6.206995 7.351040 43 H 3.057452 4.072794 6.035225 6.085982 7.359061 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452619 3.717733 32 H 11.926718 13.248396 13.644700 12.777357 11.402820 33 H 11.074525 12.194878 12.175698 11.024132 9.776408 34 H 6.941781 8.218885 8.687035 7.990298 6.669796 35 H 8.193541 9.051936 8.975047 8.017426 7.039142 36 H 6.269779 7.328698 7.303783 6.204595 4.915548 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631301 9.739454 9.746848 8.640144 7.374337 43 H 8.484746 9.690239 9.914087 8.977506 7.664034 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462523 4.166214 0.000000 34 H 10.077499 5.610824 6.084720 0.000000 35 H 10.094112 8.033221 6.981923 4.187721 0.000000 36 H 8.617833 6.902241 4.883702 3.962512 5.179999 37 H 6.628636 9.736494 9.759992 5.033677 7.658878 38 H 4.579181 11.773218 11.295934 6.817635 8.522606 39 H 2.673493 14.053228 13.177073 8.986843 9.937813 40 H 2.673744 13.256421 11.197347 8.613180 8.210535 41 H 4.593721 10.783828 8.886297 6.289783 6.408426 42 H 11.049285 5.198523 2.576441 4.789096 6.246652 43 H 11.269311 4.796672 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633192 2.243273 0.000000 39 H 8.332288 4.693942 2.450941 0.000000 40 H 6.513249 6.336644 4.950816 4.297747 0.000000 41 H 4.096858 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477381 8.881629 10.716320 8.886698 43 H 3.193496 6.906274 8.548518 10.574665 9.391816 41 42 43 41 H 0.000000 42 H 6.535996 0.000000 43 H 7.008062 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200915 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3198096705 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2166 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1177 245. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000975 0.000000145 -0.000000499 2 9 0.000000509 0.000001904 -0.000000480 3 9 0.000001469 -0.000000089 0.000000594 4 8 -0.000000459 0.000000000 -0.000000199 5 1 -0.000000420 0.000000032 -0.000000221 6 7 0.000000840 -0.000000224 0.000000518 7 7 -0.000000014 -0.000000232 0.000000042 8 7 0.000000426 -0.000000420 0.000000408 9 7 -0.000000258 -0.000000229 -0.000000133 10 7 -0.000000639 -0.000000500 -0.000000092 11 6 0.000000350 0.000000062 0.000000126 12 6 0.000000938 -0.000000501 0.000000478 13 6 0.000000209 -0.000000718 0.000000453 14 6 -0.000000022 -0.000000184 0.000000136 15 6 0.000000429 0.000000147 0.000000110 16 6 0.000000356 0.000000928 -0.000000200 17 6 0.000000980 0.000001410 -0.000000133 18 6 0.000001274 0.000001232 0.000000136 19 6 0.000001388 0.000000914 0.000000346 20 6 0.000001113 0.000000146 0.000000496 21 6 0.000000110 -0.000000279 0.000000157 22 6 -0.000000321 -0.000000118 -0.000000123 23 6 -0.000001168 0.000000039 -0.000000576 24 6 -0.000000747 -0.000000092 -0.000000245 25 6 -0.000000709 -0.000000181 -0.000000238 26 6 -0.000001170 -0.000000102 -0.000000463 27 6 -0.000001119 -0.000000077 -0.000000427 28 6 -0.000000690 -0.000000337 -0.000000112 29 6 -0.000000265 -0.000000497 0.000000141 30 6 -0.000000238 -0.000000361 0.000000052 31 6 -0.000000584 -0.000000480 -0.000000221 32 1 0.000000156 0.000000268 -0.000000015 33 1 0.000001249 -0.000000720 0.000000848 34 1 -0.000000105 0.000001018 -0.000000424 35 1 0.000001594 0.000001574 0.000000083 36 1 0.000000374 -0.000000579 0.000000378 37 1 -0.000001606 0.000000180 -0.000000777 38 1 -0.000001548 0.000000054 -0.000000731 39 1 -0.000001499 -0.000000080 -0.000000663 40 1 0.000000168 -0.000000621 0.000000298 41 1 0.000000127 -0.000000466 0.000000224 42 1 0.000000614 -0.000000891 0.000000610 43 1 -0.000000119 -0.000001074 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001904 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 0.000000169 RMS 0.000000045 Search for a local minimum. Step number 177 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 8.19D-12 DEPred=-1.89D-12 R=-4.32D+00 Trust test=-4.32D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.89918776D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29715 0.70285 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 -0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 -0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 0.00000 -0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 -0.00000 0.00000 -0.00000 2.08083 A30 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 0.00000 -0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 0.00000 -0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 -0.00000 0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00000 2.95563 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02772 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25165 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12561 0.00000 0.00000 -0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 0.00000 0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 -0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 0.00000 0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 0.00000 0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 0.00000 3.13344 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 -0.00000 0.00000 0.00000 2.69313 D73 2.76420 0.00000 -0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09333 0.00000 0.00000 -0.00000 0.00000 -0.09333 D76 3.02134 0.00000 0.00000 -0.00000 0.00000 3.02134 D77 1.24515 0.00000 0.00000 -0.00000 0.00000 1.24515 D78 -1.92337 0.00000 0.00000 -0.00000 0.00000 -1.92337 D79 -2.68965 0.00000 0.00000 -0.00000 0.00000 -2.68965 D80 0.42501 0.00000 0.00000 -0.00000 0.00000 0.42501 D81 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00549 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14029 D84 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D86 0.00229 0.00000 0.00000 0.00000 0.00000 0.00230 D87 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D88 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D89 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 -0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D93 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D99 3.14099 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.723092D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728860 5.277923 7.316790 2 9 0 -1.125664 7.880334 3.771390 3 9 0 3.832377 9.717969 3.954482 4 8 0 3.138742 5.678174 4.877465 5 1 0 3.377157 5.429820 3.958302 6 7 0 5.322728 7.403091 0.970475 7 7 0 4.498310 5.999973 2.520847 8 7 0 4.998403 7.112422 3.111057 9 7 0 2.015993 7.547901 8.471432 10 7 0 -0.444584 9.372474 15.439487 11 6 0 4.713124 6.224593 1.238917 12 6 0 5.480124 7.934849 2.169654 13 6 0 4.933350 7.261386 4.555583 14 6 0 3.529280 6.988479 5.058572 15 6 0 2.380155 8.045001 4.919175 16 6 0 1.043551 7.521102 4.564365 17 6 0 0.089441 8.349177 4.105282 18 6 0 0.282152 9.779909 4.196200 19 6 0 1.557737 10.217358 4.183384 20 6 0 2.589051 9.396522 4.382482 21 6 0 3.037553 7.616456 6.290602 22 6 0 2.288302 6.928971 7.362207 23 6 0 1.086629 5.483342 8.893709 24 6 0 1.331614 6.744125 9.356562 25 6 0 0.942204 7.293463 10.668427 26 6 0 0.248459 6.521593 11.607200 27 6 0 -0.110352 7.050899 12.833837 28 6 0 0.222755 8.373321 13.143671 29 6 0 0.915595 9.154611 12.215022 30 6 0 1.269291 8.614597 10.990470 31 6 0 -0.146579 8.926240 14.413879 32 1 0 4.420038 5.514109 0.479330 33 1 0 5.925482 8.891626 2.398538 34 1 0 0.837036 6.467200 4.690631 35 1 0 -0.579577 10.399889 4.437313 36 1 0 3.644163 8.421689 6.691006 37 1 0 0.575998 4.668833 9.384844 38 1 0 -0.017343 5.494953 11.384280 39 1 0 -0.647572 6.444884 13.553970 40 1 0 1.173592 10.179486 12.455453 41 1 0 1.805885 9.213409 10.265663 42 1 0 5.276792 8.258754 4.810327 43 1 0 5.594748 6.525091 5.018716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243159 0.000000 3 F 5.953479 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129849 4.312245 0.981520 0.000000 6 N 7.596575 7.046606 4.060063 4.796843 4.075065 7 N 5.585005 6.060421 4.040083 2.739640 1.910061 8 N 5.634136 6.207248 2.976551 2.938640 2.485440 9 N 2.562897 5.663119 5.330223 4.203931 5.167917 10 N 9.352401 11.782820 12.260387 11.749229 12.726658 11 C 6.836853 6.576195 4.511506 4.002035 3.132335 12 C 6.901032 6.797424 3.013337 4.231653 3.727854 13 C 4.671954 6.140823 2.758308 2.414702 2.476512 14 C 3.356645 4.911289 2.959898 1.379209 1.913936 15 C 3.718799 3.692600 2.416279 2.485772 2.959131 16 C 3.616261 2.337382 3.602184 2.807889 3.191627 17 C 4.736463 1.344537 3.988220 4.126593 4.399241 18 C 5.665591 2.402249 3.558983 5.044647 5.344055 19 C 5.851968 3.582187 2.340037 4.856492 5.126545 20 C 5.129615 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743845 5.045218 4.666398 2.908898 3.875517 23 C 1.715031 6.072723 7.061668 4.514348 5.441289 24 C 2.543270 6.206718 6.654324 4.946138 5.920546 25 C 3.989323 7.224239 7.701194 6.400717 7.377530 26 C 4.705945 8.070584 9.034676 7.372546 8.335848 27 C 6.079799 9.156789 10.074786 8.703151 9.672939 28 C 6.767746 9.481611 9.963867 9.170440 10.148175 29 C 6.299427 8.779832 8.778468 8.418298 9.386521 30 C 4.984027 7.641340 7.569145 7.034647 8.002330 31 C 8.197326 10.738487 11.218641 10.596530 11.574142 32 H 7.351809 6.869606 5.485842 4.583910 3.632899 33 H 7.406733 7.254385 2.735854 4.923136 4.572846 34 H 3.017688 2.587305 4.481237 2.440353 2.839838 35 H 6.313066 2.662672 4.490376 6.026129 6.370775 36 H 3.734068 5.618584 3.033864 3.327350 4.060818 37 H 2.444776 6.687322 8.098556 5.282319 6.154101 38 H 4.431794 8.054472 9.373158 7.234161 8.165294 39 H 6.775813 9.898888 11.087524 9.497671 10.454934 40 H 7.123166 9.272844 8.919005 9.030478 9.980812 41 H 4.918316 7.248907 6.647726 6.580811 7.521120 42 H 5.268353 6.497234 2.224436 3.351889 3.512468 43 H 4.667083 6.968245 3.799081 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630794 6.149636 0.000000 10 N 15.700085 14.237177 13.664703 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432669 12 C 1.321201 2.197963 1.339657 7.201550 14.603335 13 C 3.608974 2.433222 1.453643 4.891517 12.322266 14 C 4.483402 2.890711 2.442641 3.774997 11.368308 15 C 4.966188 3.797459 3.315753 3.605309 10.973527 16 C 5.589394 4.292454 4.233199 4.026355 11.131505 17 C 6.173281 5.240928 5.159065 4.839102 11.392827 18 C 6.439097 5.905143 5.525942 5.125004 11.274114 19 C 5.693685 5.403456 4.756963 5.071819 11.463985 20 C 4.805055 4.318275 3.555082 4.523859 11.465639 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247057 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251712 1.377638 6.860398 25 C 10.641959 8.983433 8.579008 2.458567 5.385952 26 C 11.818002 10.044657 9.751692 3.743064 4.826412 27 C 13.053037 11.344689 10.983425 4.878416 3.505828 28 C 13.233964 11.694338 11.182577 5.072164 2.591219 29 C 12.203708 10.805768 10.184402 4.219818 3.506383 30 C 10.876507 9.433840 8.845788 2.835659 4.827576 31 C 14.593095 13.098940 12.550480 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590077 16.197463 33 H 2.149049 3.226985 2.129020 7.346410 14.521546 34 H 5.902279 4.281495 4.497593 4.105156 11.208080 35 H 7.472414 6.986919 6.609103 5.580765 11.050866 36 H 6.048108 4.897398 4.045267 2.566000 9.703492 37 H 10.040380 8.016915 8.055384 3.346183 7.734631 38 H 11.857685 9.960252 9.809186 4.102894 5.626935 39 H 13.960910 12.182276 11.890209 5.843237 3.488146 40 H 12.523116 11.279117 10.552431 4.848434 3.489157 41 H 10.101780 8.806674 8.111394 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953969 12.122440 43 H 4.151282 2.777998 2.083207 5.076895 12.376331 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722386 4.145094 2.695377 1.567214 0.000000 16 C 5.119111 5.058558 3.898470 2.589745 1.478807 17 C 5.840235 5.742629 4.984929 3.820047 2.449962 18 C 6.404631 5.876227 5.301486 4.368021 2.816774 19 C 5.879500 4.964885 4.502340 3.883117 2.436574 20 C 4.945181 3.923187 3.175611 2.672040 1.469110 21 C 5.501303 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870907 2.617309 2.687446 23 C 8.502750 8.397952 6.064490 4.789599 4.902267 24 C 8.809125 8.383294 6.024074 4.833443 4.741532 25 C 10.211659 9.655736 7.300490 6.185181 5.973811 26 C 11.292597 10.882779 8.498283 7.339367 7.182937 27 C 12.585344 12.073094 9.696016 8.585195 8.356599 28 C 12.903628 12.176257 9.858061 8.844192 8.509084 29 C 11.978360 11.100998 8.854020 7.920749 7.523666 30 C 10.614372 9.797957 7.527568 6.552803 6.198313 31 C 14.300183 13.511613 11.214429 10.236632 9.864602 32 H 1.080583 3.137030 4.464561 4.892512 5.502614 33 H 3.150809 1.079886 2.880078 4.054569 4.431674 34 H 5.195888 5.483392 4.174777 2.766820 2.218762 35 H 7.461602 6.923776 6.344805 5.376467 3.812834 36 H 5.974545 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002115 5.728811 5.881811 38 H 11.217758 11.003843 8.617468 7.404306 7.351757 39 H 13.433024 13.014273 10.619997 9.482267 9.289090 40 H 12.408874 11.374633 9.222746 8.393191 7.925107 41 H 9.943199 8.982211 6.796797 5.918970 5.502718 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892871 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639135 3.742175 4.081578 3.659906 2.647775 22 C 3.118965 4.178461 4.709149 4.631644 3.880466 23 C 4.785137 5.668900 6.416717 6.694774 6.158036 24 C 4.863315 5.629843 6.078379 6.235082 5.775624 25 C 6.109147 6.701986 6.964755 7.140296 6.829939 26 C 7.157704 7.722961 8.095720 8.395590 8.120353 27 C 8.362820 8.826841 9.066991 9.361587 9.176825 28 C 8.660513 9.039405 9.057552 9.244966 9.132619 29 C 7.824147 8.191406 8.068070 8.127053 8.012968 30 C 6.522386 6.990587 6.963799 6.999176 6.783707 31 C 10.020167 10.327433 10.262237 10.451540 10.408350 32 H 5.667115 6.319748 7.009584 6.635762 5.801744 33 H 5.513836 6.104638 5.988974 4.901065 3.914425 34 H 1.081342 2.107931 3.395055 3.852324 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478052 4.396280 4.401356 3.723677 2.718979 37 H 5.620593 6.454103 7.289134 7.668450 7.171266 38 H 7.193193 7.819323 8.373711 8.754135 8.428565 39 H 9.210383 9.666811 9.977707 10.339382 10.163862 40 H 8.327857 8.616889 8.316825 8.281070 8.233433 41 H 5.995820 6.453167 6.283396 6.169571 5.937903 42 H 4.304063 5.235827 5.257137 4.249772 2.949834 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332615 7.343033 9.050654 9.479270 10.912339 33 H 5.011422 6.459033 8.787385 8.609848 9.786637 34 H 2.953468 3.075179 4.323903 4.700235 6.035546 35 H 4.926034 5.369079 6.841647 6.419991 7.126885 36 H 1.084759 2.125342 4.475127 3.907339 4.938963 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475677 6.206996 7.351040 43 H 3.057452 4.072794 6.035225 6.085983 7.359062 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452619 3.717733 32 H 11.926718 13.248396 13.644700 12.777357 11.402820 33 H 11.074525 12.194878 12.175698 11.024132 9.776408 34 H 6.941780 8.218884 8.687032 7.990295 6.669793 35 H 8.193541 9.051935 8.975043 8.017420 7.039137 36 H 6.269779 7.328698 7.303784 6.204596 4.915549 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631301 9.739454 9.746848 8.640146 7.374338 43 H 8.484747 9.690240 9.914088 8.977508 7.664036 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462524 4.166214 0.000000 34 H 10.077496 5.610824 6.084720 0.000000 35 H 10.094107 8.033220 6.981923 4.187721 0.000000 36 H 8.617834 6.902241 4.883702 3.962512 5.179999 37 H 6.628637 9.736495 9.759992 5.033677 7.658879 38 H 4.579181 11.773218 11.295934 6.817636 8.522609 39 H 2.673493 14.053229 13.177073 8.986842 9.937813 40 H 2.673744 13.256421 11.197348 8.613176 8.210527 41 H 4.593721 10.783828 8.886298 6.289779 6.408419 42 H 11.049285 5.198523 2.576441 4.789096 6.246652 43 H 11.269313 4.796672 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633191 2.243273 0.000000 39 H 8.332288 4.693942 2.450941 0.000000 40 H 6.513250 6.336644 4.950816 4.297747 0.000000 41 H 4.096860 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477380 8.881629 10.716320 8.886699 43 H 3.193496 6.906274 8.548517 10.574665 9.391820 41 42 43 41 H 0.000000 42 H 6.535997 0.000000 43 H 7.008066 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200916 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3198583047 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2142 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2000 1916. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001032 0.000000141 -0.000000515 2 9 0.000000599 0.000001910 -0.000000491 3 9 0.000001306 -0.000000137 0.000000668 4 8 -0.000000455 -0.000000026 -0.000000200 5 1 -0.000000412 0.000000039 -0.000000194 6 7 0.000000860 -0.000000227 0.000000486 7 7 0.000000077 -0.000000200 0.000000071 8 7 0.000000375 -0.000000422 0.000000375 9 7 -0.000000213 -0.000000223 -0.000000056 10 7 -0.000000564 -0.000000519 -0.000000029 11 6 0.000000398 -0.000000008 0.000000150 12 6 0.000000846 -0.000000469 0.000000537 13 6 0.000000215 -0.000000694 0.000000412 14 6 0.000000020 -0.000000227 0.000000091 15 6 0.000000518 0.000000302 0.000000143 16 6 0.000000325 0.000000916 -0.000000191 17 6 0.000000798 0.000001359 -0.000000166 18 6 0.000001307 0.000001276 0.000000080 19 6 0.000001557 0.000000719 0.000000379 20 6 0.000001168 0.000000309 0.000000402 21 6 0.000000093 -0.000000239 0.000000165 22 6 -0.000000350 -0.000000144 -0.000000109 23 6 -0.000001197 0.000000066 -0.000000582 24 6 -0.000000749 -0.000000123 -0.000000267 25 6 -0.000000723 -0.000000177 -0.000000262 26 6 -0.000001270 -0.000000069 -0.000000508 27 6 -0.000001185 -0.000000049 -0.000000449 28 6 -0.000000674 -0.000000338 -0.000000098 29 6 -0.000000172 -0.000000537 0.000000189 30 6 -0.000000171 -0.000000378 0.000000080 31 6 -0.000000625 -0.000000482 -0.000000283 32 1 0.000000178 0.000000250 -0.000000021 33 1 0.000001230 -0.000000706 0.000000840 34 1 -0.000000111 0.000000949 -0.000000420 35 1 0.000001543 0.000001598 0.000000090 36 1 0.000000369 -0.000000568 0.000000384 37 1 -0.000001601 0.000000194 -0.000000788 38 1 -0.000001608 0.000000075 -0.000000758 39 1 -0.000001542 -0.000000066 -0.000000684 40 1 0.000000230 -0.000000640 0.000000326 41 1 0.000000169 -0.000000481 0.000000246 42 1 0.000000602 -0.000000891 0.000000609 43 1 -0.000000130 -0.000001062 0.000000350 ------------------------------------------------------------------- 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 0.000000356 RMS 0.000000076 Search for a local minimum. Step number 178 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -4.55D-12 DEPred=-2.72D-12 R= 1.67D+00 Trust test= 1.67D+00 RLast= 6.74D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.88259300D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33760 0.66240 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 -0.00000 0.00000 -0.00000 3.24094 R3 2.54081 0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 0.00000 -0.00000 2.05067 R20 2.06497 0.00000 -0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 -0.00000 0.00000 -0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 -0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 0.00000 -0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 -0.00000 0.00000 -0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 -0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 -0.00000 0.00000 -0.00000 0.00000 2.11431 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 -0.00000 0.00000 -0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95563 0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00000 -3.02772 D22 1.18529 -0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 -0.00000 -0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 0.00000 0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 -0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 -0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 -0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 -0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 -0.00000 0.00000 0.00000 0.00000 -2.56587 D61 2.31372 -0.00000 0.00000 -0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 0.00000 0.00000 3.13344 D64 -0.20372 -0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84763 D68 0.47167 0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09333 -0.00000 -0.00000 0.00000 -0.00000 -0.09333 D76 3.02134 -0.00000 -0.00000 0.00000 -0.00000 3.02134 D77 1.24515 -0.00000 -0.00000 0.00000 -0.00000 1.24515 D78 -1.92337 -0.00000 -0.00000 0.00000 -0.00000 -1.92337 D79 -2.68965 -0.00000 -0.00000 0.00000 -0.00000 -2.68965 D80 0.42501 -0.00000 -0.00000 0.00000 -0.00000 0.42501 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 0.00000 -0.00000 0.00000 0.00000 -0.00079 D85 -3.13929 -0.00000 -0.00000 -0.00000 -0.00000 -3.13929 D86 0.00230 -0.00000 -0.00000 -0.00000 -0.00000 0.00229 D87 0.00176 -0.00000 -0.00000 -0.00000 -0.00000 0.00176 D88 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.548011D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728859 5.277924 7.316789 2 9 0 -1.125666 7.880334 3.771390 3 9 0 3.832375 9.717969 3.954479 4 8 0 3.138742 5.678175 4.877465 5 1 0 3.377158 5.429821 3.958303 6 7 0 5.322730 7.403088 0.970475 7 7 0 4.498315 5.999970 2.520849 8 7 0 4.998403 7.112422 3.111057 9 7 0 2.015992 7.547902 8.471431 10 7 0 -0.444580 9.372471 15.439489 11 6 0 4.713128 6.224589 1.238919 12 6 0 5.480123 7.934848 2.169654 13 6 0 4.933350 7.261388 4.555583 14 6 0 3.529280 6.988480 5.058571 15 6 0 2.380154 8.045002 4.919174 16 6 0 1.043550 7.521102 4.564364 17 6 0 0.089439 8.349178 4.105282 18 6 0 0.282151 9.779910 4.196201 19 6 0 1.557735 10.217358 4.183384 20 6 0 2.589050 9.396522 4.382481 21 6 0 3.037552 7.616457 6.290601 22 6 0 2.288300 6.928972 7.362206 23 6 0 1.086628 5.483343 8.893708 24 6 0 1.331613 6.744126 9.356562 25 6 0 0.942203 7.293463 10.668427 26 6 0 0.248457 6.521594 11.607199 27 6 0 -0.110353 7.050899 12.833836 28 6 0 0.222756 8.373320 13.143672 29 6 0 0.915597 9.154610 12.215024 30 6 0 1.269293 8.614597 10.990471 31 6 0 -0.146577 8.926238 14.413880 32 1 0 4.420045 5.514103 0.479333 33 1 0 5.925479 8.891627 2.398536 34 1 0 0.837035 6.467200 4.690630 35 1 0 -0.579578 10.399890 4.437315 36 1 0 3.644162 8.421691 6.691006 37 1 0 0.575997 4.668834 9.384843 38 1 0 -0.017347 5.494955 11.384278 39 1 0 -0.647574 6.444884 13.553969 40 1 0 1.173596 10.179484 12.455456 41 1 0 1.805887 9.213408 10.265665 42 1 0 5.276791 8.258757 4.810326 43 1 0 5.594747 6.525094 5.018718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243158 0.000000 3 F 5.953479 5.290803 0.000000 4 O 2.845746 4.925250 4.201544 0.000000 5 H 3.744248 5.129852 4.312245 0.981520 0.000000 6 N 7.596573 7.046609 4.060063 4.796842 4.075064 7 N 5.585004 6.060428 4.040085 2.739640 1.910061 8 N 5.634135 6.207250 2.976552 2.938639 2.485439 9 N 2.562897 5.663118 5.330225 4.203931 5.167917 10 N 9.352401 11.782821 12.260390 11.749228 12.726658 11 C 6.836852 6.576201 4.511507 4.002034 3.132335 12 C 6.901031 6.797425 3.013337 4.231652 3.727853 13 C 4.671953 6.140824 2.758309 2.414702 2.476512 14 C 3.356645 4.911289 2.959899 1.379209 1.913936 15 C 3.718798 3.692600 2.416279 2.485772 2.959132 16 C 3.616260 2.337382 3.602184 2.807890 3.191629 17 C 4.736462 1.344537 3.988220 4.126593 4.399244 18 C 5.665590 2.402249 3.558983 5.044647 5.344057 19 C 5.851967 3.582187 2.340037 4.856493 5.126547 20 C 5.129614 4.058494 1.353651 3.791211 4.066419 21 C 2.869577 4.873237 3.241229 2.400860 3.215016 22 C 1.743845 5.045217 4.666399 2.908897 3.875517 23 C 1.715031 6.072721 7.061669 4.514348 5.441288 24 C 2.543270 6.206716 6.654326 4.946137 5.920545 25 C 3.989323 7.224238 7.701196 6.400717 7.377529 26 C 4.705945 8.070582 9.034678 7.372545 8.335848 27 C 6.079799 9.156787 10.074789 8.703151 9.672938 28 C 6.767746 9.481611 9.963870 9.170439 10.148175 29 C 6.299427 8.779834 8.778472 8.418298 9.386521 30 C 4.984027 7.641341 7.569149 7.034647 8.002330 31 C 8.197326 10.738488 11.218644 10.596530 11.574141 32 H 7.351807 6.869615 5.485845 4.583910 3.632898 33 H 7.406732 7.254384 2.735852 4.923135 4.572845 34 H 3.017688 2.587305 4.481237 2.440353 2.839839 35 H 6.313064 2.662673 4.490376 6.026129 6.370777 36 H 3.734067 5.618583 3.033866 3.327350 4.060819 37 H 2.444776 6.687320 8.098557 5.282319 6.154100 38 H 4.431794 8.054468 9.373160 7.234160 8.165293 39 H 6.775813 9.898885 11.087526 9.497671 10.454933 40 H 7.123167 9.272847 8.919009 9.030478 9.980812 41 H 4.918316 7.248910 6.647729 6.580811 7.521120 42 H 5.268353 6.497234 2.224436 3.351889 3.512467 43 H 4.667082 6.968247 3.799081 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198770 6.630795 6.149636 0.000000 10 N 15.700086 14.237177 13.664703 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603335 13 C 3.608974 2.433222 1.453643 4.891516 12.322265 14 C 4.483402 2.890712 2.442641 3.774997 11.368308 15 C 4.966188 3.797462 3.315753 3.605309 10.973529 16 C 5.589395 4.292458 4.233200 4.026355 11.131507 17 C 6.173284 5.240934 5.159068 4.839101 11.392829 18 C 6.439101 5.905149 5.525945 5.125003 11.274115 19 C 5.693688 5.403461 4.756965 5.071818 11.463987 20 C 4.805057 4.318279 3.555083 4.523860 11.465641 21 C 5.794075 4.354066 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187360 7.247057 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860398 25 C 10.641959 8.983433 8.579008 2.458567 5.385951 26 C 11.818002 10.044657 9.751692 3.743064 4.826411 27 C 13.053037 11.344689 10.983424 4.878416 3.505828 28 C 13.233964 11.694339 11.182577 5.072164 2.591219 29 C 12.203709 10.805768 10.184402 4.219818 3.506383 30 C 10.876508 9.433841 8.845788 2.835659 4.827576 31 C 14.593096 13.098940 12.550480 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197465 33 H 2.149049 3.226985 2.129020 7.346410 14.521547 34 H 5.902279 4.281497 4.497594 4.105157 11.208082 35 H 7.472419 6.986926 6.609106 5.580762 11.050867 36 H 6.048108 4.897399 4.045267 2.566000 9.703491 37 H 10.040379 8.016914 8.055383 3.346183 7.734631 38 H 11.857684 9.960251 9.809186 4.102894 5.626935 39 H 13.960910 12.182276 11.890209 5.843238 3.488145 40 H 12.523118 11.279118 10.552431 4.848434 3.489157 41 H 10.101782 8.806675 8.111394 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953969 12.122440 43 H 4.151282 2.777997 2.083207 5.076893 12.376328 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722388 4.145094 2.695377 1.567214 0.000000 16 C 5.119115 5.058558 3.898470 2.589745 1.478807 17 C 5.840241 5.742630 4.984930 3.820047 2.449962 18 C 6.404638 5.876229 5.301487 4.368021 2.816773 19 C 5.879506 4.964886 4.502340 3.883117 2.436574 20 C 4.945185 3.923188 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870907 2.617309 2.687446 23 C 8.502749 8.397951 6.064489 4.789599 4.902267 24 C 8.809125 8.383293 6.024074 4.833443 4.741532 25 C 10.211660 9.655736 7.300489 6.185181 5.973812 26 C 11.292596 10.882779 8.498282 7.339367 7.182937 27 C 12.585344 12.073094 9.696016 8.585195 8.356599 28 C 12.903629 12.176258 9.858061 8.844192 8.509085 29 C 11.978361 11.100999 8.854019 7.920749 7.523668 30 C 10.614373 9.797958 7.527568 6.552804 6.198315 31 C 14.300183 13.511613 11.214428 10.236632 9.864603 32 H 1.080583 3.137030 4.464561 4.892512 5.502617 33 H 3.150809 1.079886 2.880078 4.054568 4.431672 34 H 5.195890 5.483391 4.174777 2.766820 2.218762 35 H 7.461609 6.923778 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267811 9.315378 7.002115 5.728810 5.881811 38 H 11.217757 11.003843 8.617468 7.404305 7.351756 39 H 13.433023 13.014273 10.619997 9.482267 9.289090 40 H 12.408876 11.374634 9.222745 8.393191 7.925109 41 H 9.943201 8.982212 6.796796 5.918970 5.502720 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180836 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639134 3.742174 4.081577 3.659906 2.647775 22 C 3.118965 4.178460 4.709147 4.631643 3.880466 23 C 4.785137 5.668898 6.416715 6.694773 6.158036 24 C 4.863315 5.629842 6.078378 6.235082 5.775624 25 C 6.109147 6.701985 6.964754 7.140296 6.829940 26 C 7.157703 7.722960 8.095718 8.395589 8.120354 27 C 8.362820 8.826840 9.066990 9.361587 9.176826 28 C 8.660514 9.039405 9.057553 9.244967 9.132621 29 C 7.824149 8.191408 8.068071 8.127055 8.012971 30 C 6.522388 6.990588 6.963800 6.999177 6.783709 31 C 10.020169 10.327434 10.262238 10.451542 10.408352 32 H 5.667120 6.319755 7.009593 6.635769 5.801749 33 H 5.513835 6.104637 5.988973 4.901064 3.914424 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478052 4.396279 4.401355 3.723676 2.718979 37 H 5.620593 6.454102 7.289133 7.668450 7.171266 38 H 7.193191 7.819320 8.373708 8.754133 8.428564 39 H 9.210382 9.666809 9.977705 10.339382 10.163862 40 H 8.327859 8.616891 8.316828 8.281073 8.233436 41 H 5.995823 6.453170 6.283398 6.169573 5.937906 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484393 1.398604 31 C 8.822804 7.722940 6.621678 5.702905 4.228453 32 H 6.332616 7.343034 9.050653 9.479270 10.912339 33 H 5.011422 6.459033 8.787384 8.609848 9.786637 34 H 2.953468 3.075179 4.323903 4.700235 6.035547 35 H 4.926033 5.369077 6.841645 6.419988 7.126883 36 H 1.084759 2.125342 4.475127 3.907339 4.938963 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725781 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475677 6.206996 7.351040 43 H 3.057451 4.072793 6.035224 6.085982 7.359060 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716964 2.452498 1.433720 2.452618 3.717733 32 H 11.926718 13.248397 13.644700 12.777358 11.402821 33 H 11.074525 12.194878 12.175699 11.024133 9.776409 34 H 6.941780 8.218884 8.687034 7.990297 6.669795 35 H 8.193538 9.051933 8.975042 8.017420 7.039137 36 H 6.269779 7.328699 7.303784 6.204596 4.915549 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631301 9.739454 9.746848 8.640145 7.374338 43 H 8.484745 9.690238 9.914086 8.977506 7.664034 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462524 4.166214 0.000000 34 H 10.077498 5.610827 6.084718 0.000000 35 H 10.094107 8.033229 6.981923 4.187721 0.000000 36 H 8.617833 6.902242 4.883702 3.962512 5.179997 37 H 6.628636 9.736493 9.759991 5.033677 7.658877 38 H 4.579181 11.773217 11.295933 6.817635 8.522604 39 H 2.673493 14.053228 13.177073 8.986843 9.937810 40 H 2.673744 13.256423 11.197348 8.613179 8.210529 41 H 4.593721 10.783830 8.886298 6.289781 6.408420 42 H 11.049285 5.198523 2.576442 4.789095 6.246651 43 H 11.269310 4.796671 3.546155 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633192 2.243272 0.000000 39 H 8.332288 4.693942 2.450941 0.000000 40 H 6.513249 6.336644 4.950816 4.297746 0.000000 41 H 4.096859 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477380 8.881629 10.716320 8.886699 43 H 3.193495 6.906273 8.548516 10.574663 9.391816 41 42 43 41 H 0.000000 42 H 6.535997 0.000000 43 H 7.008063 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200915 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3197904831 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000002 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1949 68. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2277 1826. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001049 0.000000060 -0.000000497 2 9 0.000000648 0.000001937 -0.000000468 3 9 0.000001272 -0.000000161 0.000000706 4 8 -0.000000469 -0.000000037 -0.000000224 5 1 -0.000000422 0.000000050 -0.000000187 6 7 0.000000878 -0.000000193 0.000000414 7 7 0.000000045 -0.000000088 0.000000082 8 7 0.000000389 -0.000000485 0.000000338 9 7 -0.000000272 -0.000000232 0.000000057 10 7 -0.000000589 -0.000000542 -0.000000200 11 6 0.000000301 -0.000000023 0.000000176 12 6 0.000000907 -0.000000521 0.000000673 13 6 0.000000251 -0.000000702 0.000000346 14 6 0.000000073 -0.000000250 0.000000074 15 6 0.000000570 0.000000363 0.000000122 16 6 0.000000335 0.000000884 -0.000000179 17 6 0.000000645 0.000001385 -0.000000208 18 6 0.000001357 0.000001273 0.000000083 19 6 0.000001633 0.000000669 0.000000423 20 6 0.000001129 0.000000382 0.000000335 21 6 0.000000136 -0.000000229 0.000000137 22 6 -0.000000376 -0.000000151 -0.000000077 23 6 -0.000001166 0.000000125 -0.000000549 24 6 -0.000000740 -0.000000110 -0.000000302 25 6 -0.000000704 -0.000000193 -0.000000255 26 6 -0.000001150 -0.000000074 -0.000000558 27 6 -0.000001180 -0.000000287 -0.000000491 28 6 -0.000000644 -0.000000384 -0.000000231 29 6 -0.000000130 -0.000000393 -0.000000004 30 6 -0.000000228 -0.000000448 0.000000003 31 6 -0.000000721 -0.000000305 0.000000205 32 1 0.000000154 0.000000258 -0.000000040 33 1 0.000001255 -0.000000708 0.000000836 34 1 -0.000000125 0.000000903 -0.000000412 35 1 0.000001524 0.000001601 0.000000083 36 1 0.000000384 -0.000000563 0.000000396 37 1 -0.000001590 0.000000209 -0.000000805 38 1 -0.000001571 0.000000083 -0.000000724 39 1 -0.000001533 -0.000000071 -0.000000632 40 1 0.000000186 -0.000000599 0.000000338 41 1 0.000000129 -0.000000473 0.000000251 42 1 0.000000604 -0.000000896 0.000000616 43 1 -0.000000144 -0.000001064 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001937 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 0.000000233 RMS 0.000000030 Search for a local minimum. Step number 179 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 3.00D-11 DEPred=-4.55D-12 R=-6.60D+00 Trust test=-6.60D+00 RLast= 9.95D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-7.35813974D-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: 0.92852 0.07148 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 -0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11431 0.00000 -0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 -0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 -0.00000 -0.00000 -0.00000 2.95563 D8 -0.00823 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02772 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18530 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 0.00000 0.00000 0.00000 0.00000 -0.54577 D36 -0.92431 0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85795 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 0.00000 0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89627 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00001 -0.00001 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00001 -0.00001 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 -0.00000 0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 0.00000 0.00000 2.92332 D67 -2.84763 -0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25823 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09333 0.00000 0.00000 -0.00001 -0.00001 -0.09333 D76 3.02134 -0.00000 0.00000 -0.00001 -0.00001 3.02133 D77 1.24515 0.00000 0.00000 -0.00001 -0.00001 1.24514 D78 -1.92337 -0.00000 0.00000 -0.00001 -0.00001 -1.92338 D79 -2.68965 0.00000 0.00000 -0.00001 -0.00001 -2.68966 D80 0.42501 -0.00000 0.00000 -0.00001 -0.00001 0.42501 D81 0.00550 -0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D86 0.00229 0.00000 0.00000 0.00000 0.00000 0.00230 D87 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D88 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.203954D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728848 5.277927 7.316787 2 9 0 -1.125662 7.880326 3.771372 3 9 0 3.832376 9.717970 3.954486 4 8 0 3.138743 5.678174 4.877468 5 1 0 3.377158 5.429821 3.958304 6 7 0 5.322732 7.403093 0.970479 7 7 0 4.498311 5.999976 2.520850 8 7 0 4.998404 7.112424 3.111061 9 7 0 2.015991 7.547902 8.471432 10 7 0 -0.444569 9.372471 15.439495 11 6 0 4.713126 6.224596 1.238920 12 6 0 5.480127 7.934851 2.169659 13 6 0 4.933349 7.261388 4.555587 14 6 0 3.529279 6.988480 5.058573 15 6 0 2.380152 8.045000 4.919173 16 6 0 1.043551 7.521099 4.564358 17 6 0 0.089441 8.349172 4.105270 18 6 0 0.282150 9.779904 4.196185 19 6 0 1.557734 10.217355 4.183375 20 6 0 2.589048 9.396521 4.382479 21 6 0 3.037548 7.616457 6.290602 22 6 0 2.288296 6.928973 7.362207 23 6 0 1.086620 5.483346 8.893707 24 6 0 1.331610 6.744127 9.356563 25 6 0 0.942204 7.293463 10.668429 26 6 0 0.248458 6.521594 11.607202 27 6 0 -0.110350 7.050899 12.833840 28 6 0 0.222762 8.373319 13.143676 29 6 0 0.915603 9.154609 12.215027 30 6 0 1.269296 8.614596 10.990474 31 6 0 -0.146568 8.926238 14.413885 32 1 0 4.420041 5.514113 0.479333 33 1 0 5.925486 8.891627 2.398544 34 1 0 0.837036 6.467196 4.690626 35 1 0 -0.579582 10.399883 4.437292 36 1 0 3.644156 8.421693 6.691007 37 1 0 0.575986 4.668837 9.384841 38 1 0 -0.017348 5.494956 11.384280 39 1 0 -0.647570 6.444885 13.553973 40 1 0 1.173604 10.179482 12.455460 41 1 0 1.805890 9.213407 10.265667 42 1 0 5.276791 8.258756 4.810331 43 1 0 5.594746 6.525093 5.018722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243155 0.000000 3 F 5.953476 5.290804 0.000000 4 O 2.845748 4.925248 4.201544 0.000000 5 H 3.744249 5.129844 4.312245 0.981520 0.000000 6 N 7.596576 7.046598 4.060063 4.796844 4.075066 7 N 5.585006 6.060412 4.040082 2.739640 1.910062 8 N 5.634138 6.207243 2.976551 2.938640 2.485440 9 N 2.562897 5.663131 5.330221 4.203931 5.167917 10 N 9.352401 11.782846 12.260386 11.749228 12.726658 11 C 6.836853 6.576184 4.511505 4.002035 3.132336 12 C 6.901034 6.797419 3.013338 4.231654 3.727855 13 C 4.671956 6.140822 2.758308 2.414702 2.476513 14 C 3.356646 4.911288 2.959897 1.379209 1.913936 15 C 3.718796 3.692600 2.416279 2.485772 2.959130 16 C 3.616257 2.337382 3.602185 2.807888 3.191624 17 C 4.736459 1.344537 3.988221 4.126592 4.399238 18 C 5.665588 2.402249 3.558983 5.044646 5.344051 19 C 5.851966 3.582187 2.340037 4.856492 5.126543 20 C 5.129612 4.058494 1.353651 3.791211 4.066417 21 C 2.869578 4.873239 3.241226 2.400860 3.215015 22 C 1.743845 5.045222 4.666396 2.908898 3.875517 23 C 1.715031 6.072727 7.061666 4.514349 5.441289 24 C 2.543270 6.206729 6.654322 4.946138 5.920545 25 C 3.989323 7.224256 7.701192 6.400717 7.377529 26 C 4.705945 8.070600 9.034675 7.372546 8.335848 27 C 6.079799 9.156808 10.074785 8.703151 9.672938 28 C 6.767746 9.481634 9.963866 9.170439 10.148175 29 C 6.299427 8.779856 8.778467 8.418297 9.386521 30 C 4.984027 7.641361 7.569144 7.034646 8.002330 31 C 8.197326 10.738512 11.218640 10.596530 11.574141 32 H 7.351808 6.869593 5.485841 4.583910 3.632899 33 H 7.406735 7.254384 2.735857 4.923137 4.572847 34 H 3.017684 2.587304 4.481238 2.440353 2.839835 35 H 6.313064 2.662672 4.490376 6.026129 6.370772 36 H 3.734069 5.618586 3.033860 3.327350 4.060818 37 H 2.444776 6.687324 8.098554 5.282320 6.154101 38 H 4.431794 8.054484 9.373157 7.234161 8.165294 39 H 6.775813 9.898906 11.087523 9.497671 10.454934 40 H 7.123166 9.272870 8.919003 9.030477 9.980811 41 H 4.918316 7.248929 6.647724 6.580810 7.521119 42 H 5.268355 6.497234 2.224435 3.351889 3.512468 43 H 4.667087 6.968244 3.799080 2.601764 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630793 6.149635 0.000000 10 N 15.700084 14.237175 13.664701 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831661 15.432668 12 C 1.321201 2.197963 1.339657 7.201550 14.603333 13 C 3.608974 2.433222 1.453643 4.891515 12.322262 14 C 4.483402 2.890710 2.442641 3.774997 11.368307 15 C 4.966186 3.797456 3.315752 3.605311 10.973532 16 C 5.589391 4.292448 4.233197 4.026362 11.131517 17 C 6.173274 5.240920 5.159061 4.839112 11.392847 18 C 6.439090 5.905135 5.525938 5.125015 11.274135 19 C 5.693679 5.403450 4.756960 5.071826 11.463999 20 C 4.805052 4.318271 3.555080 4.523862 11.465645 21 C 5.794074 4.354063 3.769414 2.409212 9.945399 22 C 7.091317 5.402401 5.044857 1.299078 8.870277 23 C 9.187362 7.247058 7.169027 2.303136 7.766413 24 C 9.310730 7.570252 7.251711 1.377638 6.860399 25 C 10.641959 8.983432 8.579007 2.458567 5.385952 26 C 11.818002 10.044656 9.751691 3.743064 4.826412 27 C 13.053036 11.344688 10.983423 4.878415 3.505829 28 C 13.233963 11.694337 11.182575 5.072164 2.591219 29 C 12.203707 10.805766 10.184399 4.219818 3.506383 30 C 10.876506 9.433838 8.845785 2.835659 4.827576 31 C 14.593094 13.098939 12.550478 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590076 16.197463 33 H 2.149049 3.226985 2.129020 7.346409 14.521543 34 H 5.902276 4.281490 4.497591 4.105163 11.208092 35 H 7.472406 6.986911 6.609100 5.580778 11.050895 36 H 6.048107 4.897397 4.045267 2.565998 9.703489 37 H 10.040381 8.016916 8.055385 3.346183 7.734632 38 H 11.857685 9.960252 9.809186 4.102894 5.626936 39 H 13.960910 12.182276 11.890208 5.843237 3.488146 40 H 12.523114 11.279115 10.552428 4.848434 3.489157 41 H 10.101779 8.806671 8.111391 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953967 12.122435 43 H 4.151282 2.777999 2.083207 5.076893 12.376324 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071211 3.612098 1.516208 0.000000 15 C 4.722383 4.145094 2.695377 1.567214 0.000000 16 C 5.119106 5.058556 3.898469 2.589745 1.478807 17 C 5.840227 5.742626 4.984928 3.820047 2.449962 18 C 6.404622 5.876223 5.301485 4.368021 2.816774 19 C 5.879493 4.964882 4.502340 3.883117 2.436575 20 C 4.945177 3.923186 3.175611 2.672040 1.469110 21 C 5.501302 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177551 3.870908 2.617309 2.687447 23 C 8.502750 8.397952 6.064491 4.789599 4.902267 24 C 8.809125 8.383293 6.024073 4.833443 4.741534 25 C 10.211659 9.655735 7.300487 6.185180 5.973814 26 C 11.292596 10.882779 8.498281 7.339367 7.182940 27 C 12.585343 12.073093 9.696014 8.585195 8.356602 28 C 12.903627 12.176256 9.858058 8.844192 8.509088 29 C 11.978359 11.100996 8.854016 7.920748 7.523671 30 C 10.614371 9.797955 7.527565 6.552803 6.198317 31 C 14.300182 13.511611 11.214426 10.236631 9.864607 32 H 1.080583 3.137030 4.464561 4.892511 5.502610 33 H 3.150809 1.079886 2.880078 4.054570 4.431675 34 H 5.195883 5.483391 4.174777 2.766820 2.218762 35 H 7.461592 6.923772 6.344805 5.376467 3.812834 36 H 5.974544 4.904120 2.751063 2.175347 2.208846 37 H 9.267813 9.315380 7.002116 5.728811 5.881810 38 H 11.217758 11.003843 8.617467 7.404306 7.351758 39 H 13.433024 13.014272 10.619995 9.482267 9.289093 40 H 12.408872 11.374631 9.222742 8.393190 7.925112 41 H 9.943197 8.982209 6.796793 5.918969 5.502722 42 H 4.148554 2.668222 1.085169 2.174632 2.906554 43 H 3.892872 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639135 3.742176 4.081580 3.659908 2.647774 22 C 3.118968 4.178465 4.709153 4.631647 3.880467 23 C 4.785138 5.668902 6.416719 6.694775 6.158036 24 C 4.863320 5.629852 6.078388 6.235088 5.775626 25 C 6.109155 6.701999 6.964768 7.140304 6.829943 26 C 7.157711 7.722973 8.095732 8.395597 8.120356 27 C 8.362829 8.826855 9.067006 9.361597 9.176829 28 C 8.660524 9.039422 9.057571 9.244978 9.132624 29 C 7.824159 8.191425 8.068090 8.127066 8.012974 30 C 6.522397 6.990604 6.963817 6.999188 6.783712 31 C 10.020179 10.327452 10.262258 10.451554 10.408356 32 H 5.667108 6.319737 7.009573 6.635753 5.801739 33 H 5.513837 6.104637 5.988973 4.901065 3.914427 34 H 1.081342 2.107931 3.395055 3.852324 3.427163 35 H 3.307281 2.182486 1.088617 2.160071 3.324147 36 H 3.478053 4.396282 4.401358 3.723678 2.718978 37 H 5.620593 6.454105 7.289135 7.668451 7.171265 38 H 7.193198 7.819332 8.373720 8.754140 8.428566 39 H 9.210391 9.666824 9.977721 10.339391 10.163865 40 H 8.327869 8.616909 8.316848 8.281086 8.233440 41 H 5.995831 6.453185 6.283415 6.169584 5.937909 42 H 4.304064 5.235827 5.257138 4.249773 2.949835 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332613 7.343032 9.050654 9.479270 10.912338 33 H 5.011423 6.459034 8.787386 8.609848 9.786636 34 H 2.953469 3.075181 4.323904 4.700241 6.035554 35 H 4.926037 5.369084 6.841652 6.420003 7.126903 36 H 1.084759 2.125342 4.475127 3.907338 4.938961 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148674 6.475677 6.206994 7.351037 43 H 3.057453 4.072795 6.035226 6.085982 7.359058 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248396 13.644699 12.777356 11.402819 33 H 11.074524 12.194876 12.175696 11.024130 9.776406 34 H 6.941787 8.218892 8.687042 7.990305 6.669802 35 H 8.193557 9.051955 8.975068 8.017447 7.039161 36 H 6.269778 7.328697 7.303781 6.204593 4.915546 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631298 9.739451 9.746844 8.640141 7.374334 43 H 8.484744 9.690236 9.914083 8.977502 7.664031 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462521 4.166214 0.000000 34 H 10.077507 5.610818 6.084721 0.000000 35 H 10.094134 8.033207 6.981922 4.187721 0.000000 36 H 8.617831 6.902240 4.883702 3.962512 5.180003 37 H 6.628637 9.736495 9.759993 5.033677 7.658882 38 H 4.579181 11.773218 11.295934 6.817641 8.522621 39 H 2.673493 14.053229 13.177072 8.986850 9.937832 40 H 2.673744 13.256419 11.197344 8.613187 8.210557 41 H 4.593721 10.783826 8.886295 6.289788 6.408444 42 H 11.049281 5.198523 2.576441 4.789096 6.246654 43 H 11.269307 4.796672 3.546153 4.769361 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633191 2.243273 0.000000 39 H 8.332286 4.693942 2.450941 0.000000 40 H 6.513246 6.336644 4.950816 4.297747 0.000000 41 H 4.096856 4.789742 4.289799 4.949459 2.475536 42 H 2.495793 7.477381 8.881627 10.716317 8.886694 43 H 3.193498 6.906276 8.548516 10.574662 9.391812 41 42 43 41 H 0.000000 42 H 6.535993 0.000000 43 H 7.008060 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200914 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3197292402 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1155 225. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 2 cycles NFock= 2 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 -0.000000960 0.000000102 -0.000000489 2 9 0.000000567 0.000001942 -0.000000439 3 9 0.000001369 -0.000000143 0.000000595 4 8 -0.000000471 -0.000000023 -0.000000185 5 1 -0.000000420 0.000000034 -0.000000226 6 7 0.000000851 -0.000000163 0.000000525 7 7 0.000000069 -0.000000238 0.000000061 8 7 0.000000405 -0.000000390 0.000000336 9 7 -0.000000333 -0.000000221 -0.000000113 10 7 -0.000000597 -0.000000554 -0.000000177 11 6 0.000000355 -0.000000031 0.000000163 12 6 0.000000862 -0.000000472 0.000000535 13 6 0.000000255 -0.000000714 0.000000411 14 6 -0.000000043 -0.000000247 0.000000080 15 6 0.000000494 0.000000278 0.000000090 16 6 0.000000342 0.000000898 -0.000000209 17 6 0.000000859 0.000001307 -0.000000184 18 6 0.000001308 0.000001318 0.000000156 19 6 0.000001493 0.000000793 0.000000370 20 6 0.000001131 0.000000253 0.000000427 21 6 0.000000102 -0.000000258 0.000000193 22 6 -0.000000316 -0.000000121 -0.000000095 23 6 -0.000001160 0.000000065 -0.000000562 24 6 -0.000000732 -0.000000099 -0.000000263 25 6 -0.000000733 -0.000000185 -0.000000231 26 6 -0.000001154 -0.000000062 -0.000000510 27 6 -0.000001176 -0.000000226 -0.000000486 28 6 -0.000000659 -0.000000397 -0.000000221 29 6 -0.000000161 -0.000000422 0.000000023 30 6 -0.000000234 -0.000000404 0.000000045 31 6 -0.000000685 -0.000000332 0.000000076 32 1 0.000000184 0.000000257 -0.000000024 33 1 0.000001223 -0.000000727 0.000000830 34 1 -0.000000097 0.000001001 -0.000000429 35 1 0.000001557 0.000001596 0.000000127 36 1 0.000000387 -0.000000568 0.000000386 37 1 -0.000001593 0.000000187 -0.000000783 38 1 -0.000001569 0.000000069 -0.000000722 39 1 -0.000001526 -0.000000067 -0.000000644 40 1 0.000000184 -0.000000607 0.000000336 41 1 0.000000140 -0.000000471 0.000000259 42 1 0.000000607 -0.000000891 0.000000620 43 1 -0.000000126 -0.000001064 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 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 0.000000129 RMS 0.000000038 Search for a local minimum. Step number 180 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 8.19D-12 DEPred=-1.20D-12 R=-6.80D+00 Trust test=-6.80D+00 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.54303470D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.46037182D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 -0.00000 2.18735 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 0.00000 -0.00000 -0.00000 2.10798 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15127 A28 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94634 A29 2.08083 -0.00000 0.00000 -0.00001 -0.00001 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10300 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 -0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 -0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 -0.00000 0.00933 D2 3.12548 0.00000 0.00000 -0.00001 -0.00001 3.12547 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D5 -0.81310 0.00000 0.00000 0.00001 0.00001 -0.81309 D6 1.73458 0.00000 0.00000 0.00002 0.00002 1.73459 D7 2.95563 -0.00000 0.00000 0.00002 0.00002 2.95565 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 -0.00000 0.00972 D20 -0.87137 -0.00000 0.00000 -0.00002 -0.00002 -0.87138 D21 -3.02772 -0.00000 0.00000 -0.00002 -0.00002 -3.02774 D22 1.18530 -0.00000 0.00000 -0.00001 -0.00001 1.18528 D23 2.25165 -0.00000 0.00000 -0.00001 -0.00001 2.25163 D24 0.09529 -0.00000 0.00000 -0.00001 -0.00001 0.09528 D25 -1.97488 -0.00000 0.00000 -0.00001 -0.00001 -1.97489 D26 -0.00793 -0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00001 -0.00001 1.14928 D31 -1.35164 -0.00000 0.00000 -0.00001 -0.00001 -1.35165 D32 -2.66014 -0.00000 0.00000 -0.00001 -0.00001 -2.66015 D33 -3.01953 -0.00000 0.00000 -0.00001 -0.00001 -3.01954 D34 0.76272 -0.00000 0.00000 -0.00001 -0.00001 0.76271 D35 -0.54577 0.00000 0.00000 -0.00001 -0.00001 -0.54579 D36 -0.92430 -0.00000 0.00000 -0.00001 -0.00001 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00001 -0.00001 2.85794 D38 1.54945 -0.00000 0.00000 -0.00001 -0.00001 1.54944 D39 -0.03863 0.00000 0.00000 0.00001 0.00001 -0.03862 D40 -2.56382 -0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00001 0.00001 2.45078 D42 -0.07442 0.00000 0.00000 0.00001 0.00001 -0.07442 D43 0.10018 -0.00000 0.00000 -0.00001 -0.00001 0.10017 D44 2.67303 0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 -0.00001 -0.00001 -2.36108 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 0.00000 -0.00002 -0.00002 -2.85493 D48 0.30109 -0.00000 0.00000 -0.00001 -0.00001 0.30107 D49 -0.25974 -0.00000 0.00000 -0.00001 -0.00001 -0.25975 D50 2.89627 0.00000 0.00000 -0.00001 -0.00001 2.89626 D51 2.31863 -0.00000 0.00000 -0.00002 -0.00002 2.31862 D52 -0.80855 -0.00000 0.00000 -0.00001 -0.00001 -0.80856 D53 0.03502 0.00000 0.00000 0.00002 0.00002 0.03504 D54 3.04466 0.00000 0.00000 0.00002 0.00002 3.04467 D55 -2.51650 0.00000 0.00000 0.00001 0.00001 -2.51649 D56 0.49314 0.00000 0.00000 0.00001 0.00001 0.49314 D57 1.19642 0.00000 0.00000 0.00002 0.00002 1.19644 D58 -2.07713 0.00000 0.00000 0.00002 0.00002 -2.07711 D59 -0.21352 0.00000 0.00000 0.00001 0.00001 -0.21351 D60 -2.56588 0.00000 0.00000 0.00001 0.00001 -2.56587 D61 2.31372 0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48559 D70 -2.47831 0.00000 0.00000 0.00001 0.00001 -2.47830 D71 -0.25823 -0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 0.00000 -0.00001 -0.00001 2.69313 D73 2.76420 0.00000 0.00000 -0.00000 -0.00000 2.76419 D74 -0.24084 0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09333 0.00000 0.00000 0.00004 0.00004 -0.09329 D76 3.02133 0.00000 0.00000 0.00004 0.00004 3.02137 D77 1.24514 0.00000 0.00000 0.00004 0.00004 1.24518 D78 -1.92338 0.00000 0.00000 0.00004 0.00004 -1.92334 D79 -2.68966 0.00000 0.00000 0.00004 0.00004 -2.68962 D80 0.42501 0.00000 0.00000 0.00003 0.00003 0.42504 D81 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D82 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 0.00000 0.00000 0.00001 0.00001 3.14029 D84 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00078 D85 -3.13929 -0.00000 0.00000 0.00004 0.00004 -3.13925 D86 0.00230 -0.00000 0.00000 0.00004 0.00004 0.00233 D87 0.00176 0.00000 0.00000 0.00004 0.00004 0.00180 D88 -3.13984 0.00000 0.00000 0.00004 0.00004 -3.13980 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14106 D93 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14098 D100 -0.00040 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000054 0.000004 NO Predicted change in Energy=-2.234590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728902 5.277905 7.316798 2 9 0 -1.125675 7.880398 3.771474 3 9 0 3.832394 9.717963 3.954470 4 8 0 3.138732 5.678171 4.877450 5 1 0 3.377146 5.429816 3.958287 6 7 0 5.322708 7.403073 0.970454 7 7 0 4.498308 5.999951 2.520833 8 7 0 4.998396 7.112405 3.111038 9 7 0 2.016004 7.547894 8.471427 10 7 0 -0.444652 9.372490 15.439449 11 6 0 4.713112 6.224572 1.238901 12 6 0 5.480107 7.934833 2.169632 13 6 0 4.933353 7.261368 4.555565 14 6 0 3.529285 6.988471 5.058562 15 6 0 2.380172 8.045007 4.919185 16 6 0 1.043555 7.521128 4.564395 17 6 0 0.089444 8.349222 4.105345 18 6 0 0.282177 9.779950 4.196278 19 6 0 1.557767 10.217381 4.183436 20 6 0 2.589075 9.396529 4.382500 21 6 0 3.037579 7.616443 6.290604 22 6 0 2.288326 6.928960 7.362208 23 6 0 1.086663 5.483327 8.893713 24 6 0 1.331630 6.744116 9.356560 25 6 0 0.942204 7.293459 10.668418 26 6 0 0.248504 6.521572 11.607210 27 6 0 -0.110325 7.050883 12.833840 28 6 0 0.222720 8.373327 13.143647 29 6 0 0.915517 9.154633 12.214979 30 6 0 1.269231 8.614614 10.990434 31 6 0 -0.146632 8.926253 14.413847 32 1 0 4.420028 5.514085 0.479316 33 1 0 5.925459 8.891614 2.398512 34 1 0 0.837030 6.467227 4.690651 35 1 0 -0.579537 10.399939 4.437422 36 1 0 3.644202 8.421667 6.691008 37 1 0 0.576035 4.668816 9.384850 38 1 0 -0.017247 5.494915 11.384312 39 1 0 -0.647509 6.444856 13.553988 40 1 0 1.173466 10.179525 12.455390 41 1 0 1.805791 9.213438 10.265613 42 1 0 5.276804 8.258734 4.810308 43 1 0 5.594750 6.525069 5.018693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243177 0.000000 3 F 5.953490 5.290801 0.000000 4 O 2.845743 4.925256 4.201544 0.000000 5 H 3.744247 5.129878 4.312246 0.981520 0.000000 6 N 7.596569 7.046644 4.060061 4.796838 4.075058 7 N 5.585001 6.060476 4.040094 2.739641 1.910060 8 N 5.634128 6.207273 2.976553 2.938637 2.485435 9 N 2.562897 5.663062 5.330232 4.203933 5.167920 10 N 9.352402 11.782690 12.260392 11.749232 12.726661 11 C 6.836850 6.576254 4.511514 4.002032 3.132331 12 C 6.901024 6.797442 3.013329 4.231647 3.727847 13 C 4.671942 6.140832 2.758312 2.414703 2.476510 14 C 3.356641 4.911291 2.959902 1.379209 1.913937 15 C 3.718811 3.692601 2.416280 2.485773 2.959139 16 C 3.616279 2.337382 3.602182 2.807893 3.191646 17 C 4.736480 1.344537 3.988219 4.126598 4.399266 18 C 5.665604 2.402249 3.558983 5.044650 5.344076 19 C 5.851980 3.582186 2.340037 4.856494 5.126559 20 C 5.129627 4.058494 1.353651 3.791212 4.066427 21 C 2.869577 4.873230 3.241240 2.400861 3.215019 22 C 1.743846 5.045197 4.666408 2.908898 3.875518 23 C 1.715030 6.072703 7.061678 4.514346 5.441287 24 C 2.543271 6.206663 6.654334 4.946138 5.920546 25 C 3.989324 7.224158 7.701202 6.400719 7.377531 26 C 4.705945 8.070536 9.034689 7.372545 8.335848 27 C 6.079799 9.156719 10.074798 8.703152 9.672939 28 C 6.767747 9.481497 9.963873 9.170443 10.148178 29 C 6.299428 8.779688 8.778469 8.418302 9.386525 30 C 4.984027 7.641207 7.569147 7.034651 8.002334 31 C 8.197327 10.738364 11.218647 10.596534 11.574145 32 H 7.351809 6.869684 5.485854 4.583909 3.632897 33 H 7.406722 7.254383 2.735832 4.923129 4.572837 34 H 3.017709 2.587306 4.481234 2.440355 2.839854 35 H 6.313076 2.662675 4.490376 6.026130 6.370796 36 H 3.734063 5.618575 3.033882 3.327351 4.060820 37 H 2.444776 6.687306 8.098567 5.282317 6.154099 38 H 4.431794 8.054468 9.373176 7.234158 8.165292 39 H 6.775813 9.898839 11.087539 9.497670 10.454934 40 H 7.123167 9.272671 8.919001 9.030484 9.980817 41 H 4.918317 7.248747 6.647721 6.580817 7.521125 42 H 5.268343 6.497233 2.224438 3.351890 3.512465 43 H 4.667064 6.968255 3.799084 2.601771 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198771 6.630801 6.149640 0.000000 10 N 15.700091 14.237187 13.664716 7.611656 0.000000 11 C 1.353712 1.319069 2.091538 7.831666 15.432675 12 C 1.321201 2.197963 1.339656 7.201552 14.603344 13 C 3.608974 2.433222 1.453643 4.891523 12.322285 14 C 4.483402 2.890717 2.442642 3.774999 11.368312 15 C 4.966193 3.797479 3.315756 3.605296 10.973504 16 C 5.589409 4.292487 4.233211 4.026323 11.131447 17 C 6.173312 5.240976 5.159086 4.839053 11.392728 18 C 6.439133 5.905190 5.525963 5.124952 11.274006 19 C 5.693712 5.403493 4.756978 5.071786 11.463915 20 C 4.805067 4.318300 3.555090 4.523846 11.465609 21 C 5.794077 4.354072 3.769416 2.409212 9.945401 22 C 7.091317 5.402406 5.044857 1.299078 8.870277 23 C 9.187357 7.247056 7.169022 2.303136 7.766413 24 C 9.310730 7.570257 7.251714 1.377638 6.860399 25 C 10.641961 8.983439 8.579013 2.458567 5.385952 26 C 11.818002 10.044659 9.751692 3.743064 4.826412 27 C 13.053038 11.344693 10.983428 4.878416 3.505828 28 C 13.233968 11.694347 11.182587 5.072165 2.591219 29 C 12.203714 10.805780 10.184416 4.219819 3.506384 30 C 10.876512 9.433851 8.845801 2.835659 4.827577 31 C 14.593100 13.098950 12.550492 6.472189 1.157498 32 H 2.150424 2.099996 3.132906 8.590083 16.197468 33 H 2.149049 3.226985 2.129019 7.346409 14.521556 34 H 5.902286 4.281520 4.497600 4.105129 11.208029 35 H 7.472454 6.986968 6.609124 5.580698 11.050721 36 H 6.048112 4.897404 4.045268 2.566008 9.703505 37 H 10.040374 8.016911 8.055378 3.346183 7.734631 38 H 11.857682 9.960249 9.809180 4.102893 5.626935 39 H 13.960910 12.182277 11.890209 5.843238 3.488145 40 H 12.523124 11.279132 10.552451 4.848434 3.489158 41 H 10.101788 8.806689 8.111413 2.457099 5.644322 42 H 3.934303 3.309055 2.068598 4.953978 12.122465 43 H 4.151281 2.777991 2.083206 5.076905 12.376362 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481911 2.538734 0.000000 14 C 4.071216 3.612095 1.516208 0.000000 15 C 4.722402 4.145091 2.695375 1.567212 0.000000 16 C 5.119142 5.058561 3.898472 2.589745 1.478807 17 C 5.840286 5.742643 4.984935 3.820048 2.449963 18 C 6.404684 5.876243 5.301489 4.368020 2.816772 19 C 5.879542 4.964895 4.502341 3.883116 2.436573 20 C 4.945206 3.923188 3.175611 2.672041 1.469110 21 C 5.501310 4.801013 2.594301 1.467668 1.580076 22 C 6.623491 6.177548 3.870906 2.617309 2.687445 23 C 8.502748 8.397946 6.064486 4.789597 4.902269 24 C 8.809127 8.383293 6.024078 4.833444 4.741524 25 C 10.211662 9.655738 7.300498 6.185182 5.973797 26 C 11.292598 10.882778 8.498283 7.339367 7.182934 27 C 12.585346 12.073095 9.696021 8.585196 8.356591 28 C 12.903633 12.176264 9.858077 8.844196 8.509064 29 C 11.978367 11.101009 8.854044 7.920754 7.523636 30 C 10.614378 9.797966 7.527591 6.552808 6.198283 31 C 14.300189 13.511621 11.214447 10.236636 9.864580 32 H 1.080583 3.137030 4.464560 4.892518 5.502637 33 H 3.150809 1.079886 2.880079 4.054562 4.431659 34 H 5.195910 5.483391 4.174779 2.766820 2.218762 35 H 7.461660 6.923793 6.344805 5.376463 3.812831 36 H 5.974552 4.904120 2.751059 2.175348 2.208847 37 H 9.267808 9.315372 7.002110 5.728808 5.881814 38 H 11.217756 11.003837 8.617459 7.404303 7.351765 39 H 13.433024 13.014272 10.619997 9.482267 9.289088 40 H 12.408882 11.374648 9.222778 8.393197 7.925067 41 H 9.943207 8.982224 6.796829 5.918977 5.502676 42 H 4.148555 2.668223 1.085169 2.174631 2.906546 43 H 3.892866 3.180838 1.092735 2.117186 3.557193 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446513 0.000000 19 C 2.771159 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639132 3.742168 4.081569 3.659901 2.647777 22 C 3.118955 4.178443 4.709129 4.631633 3.880465 23 C 4.785132 5.668886 6.416702 6.694767 6.158038 24 C 4.863289 5.629800 6.078334 6.235056 5.775616 25 C 6.109108 6.701923 6.964688 7.140254 6.829923 26 C 7.157686 7.722926 8.095683 8.395570 8.120350 27 C 8.362792 8.826790 9.066936 9.361556 9.176816 28 C 8.660461 9.039317 9.057458 9.244905 9.132594 29 C 7.824077 8.191291 8.067943 8.126968 8.012929 30 C 6.522318 6.990479 6.963681 6.999096 6.783670 31 C 10.020112 10.327339 10.262134 10.451474 10.408323 32 H 5.667156 6.319813 7.009652 6.635814 5.801776 33 H 5.513826 6.104633 5.988968 4.901056 3.914410 34 H 1.081342 2.107931 3.395056 3.852322 3.427162 35 H 3.307280 2.182488 1.088617 2.160071 3.324147 36 H 3.478049 4.396272 4.401344 3.723670 2.718982 37 H 5.620591 6.454094 7.289123 7.668447 7.171269 38 H 7.193199 7.819324 8.373710 8.754141 8.428576 39 H 9.210366 9.666777 9.977671 10.339363 10.163860 40 H 8.327770 8.616749 8.316669 8.280963 8.233382 41 H 5.995733 6.453032 6.283245 6.169465 5.937851 42 H 4.304060 5.235824 5.257131 4.249765 2.949827 43 H 4.681015 5.871127 6.284429 5.534262 4.205248 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890043 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447182 6.306977 5.211568 4.269197 2.794733 29 C 6.478225 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484392 1.398604 31 C 8.822805 7.722941 6.621679 5.702906 4.228454 32 H 6.332624 7.343039 9.050654 9.479273 10.912342 33 H 5.011416 6.459027 8.787378 8.609846 9.786638 34 H 2.953466 3.075170 4.323899 4.700212 6.035513 35 H 4.926019 5.369051 6.841624 6.419931 7.126796 36 H 1.084759 2.125344 4.475126 3.907343 4.938971 37 H 4.931740 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931731 6.144069 5.894688 4.629233 3.402371 41 H 4.457398 3.725781 4.038934 2.673717 2.143445 42 H 2.760062 4.148674 6.475674 6.207002 7.351052 43 H 3.057446 4.072792 6.035218 6.085989 7.359076 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248399 13.644704 12.777361 11.402824 33 H 11.074522 12.194878 12.175705 11.024143 9.776417 34 H 6.941765 8.218859 8.686986 7.990233 6.669733 35 H 8.193488 9.051860 8.974917 8.017254 7.038984 36 H 6.269782 7.328704 7.303795 6.204612 4.915565 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397453 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631304 9.739462 9.746868 8.640174 7.374365 43 H 8.484746 9.690246 9.914113 8.977548 7.664073 31 32 33 34 35 31 C 0.000000 32 H 15.055511 0.000000 33 H 13.462532 4.166214 0.000000 34 H 10.077447 5.610855 6.084708 0.000000 35 H 10.093969 8.033294 6.981918 4.187722 0.000000 36 H 8.617846 6.902250 4.883698 3.962510 5.179979 37 H 6.628637 9.736492 9.759983 5.033676 7.658861 38 H 4.579181 11.773220 11.295925 6.817644 8.522600 39 H 2.673494 14.053231 13.177070 8.986829 9.937760 40 H 2.673744 13.256426 11.197363 8.613101 8.210323 41 H 4.593721 10.783833 8.886311 6.289704 6.408228 42 H 11.049308 5.198524 2.576441 4.789093 6.246641 43 H 11.269342 4.796666 3.546160 4.769367 7.312614 36 37 38 39 40 36 H 0.000000 37 H 5.545658 0.000000 38 H 6.633189 2.243273 0.000000 39 H 8.332290 4.693942 2.450941 0.000000 40 H 6.513271 6.336644 4.950816 4.297747 0.000000 41 H 4.096884 4.789743 4.289799 4.949459 2.475536 42 H 2.495790 7.477377 8.881622 10.716323 8.886737 43 H 3.193487 6.906265 8.548499 10.574663 9.391872 41 42 43 41 H 0.000000 42 H 6.536035 0.000000 43 H 7.008118 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200924 0.0637574 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3204210247 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000016 0.000018 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2719 80. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2573 1357. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000226 -0.000000480 2 9 0.000000801 0.000002027 -0.000000480 3 9 0.000001300 -0.000000197 0.000000710 4 8 -0.000000513 -0.000000030 -0.000000088 5 1 -0.000000421 0.000000136 -0.000000232 6 7 0.000000804 -0.000000393 0.000000626 7 7 -0.000000017 -0.000000141 0.000000137 8 7 0.000000398 -0.000000682 0.000000476 9 7 -0.000000142 -0.000000193 0.000000089 10 7 -0.000000797 -0.000000144 0.000000635 11 6 0.000000452 0.000000259 -0.000000102 12 6 0.000000902 -0.000000336 0.000000395 13 6 0.000000339 -0.000000703 0.000000311 14 6 0.000000394 -0.000000212 0.000000153 15 6 0.000000417 0.000000217 0.000000341 16 6 0.000000462 0.000000748 -0.000000225 17 6 0.000000388 0.000001496 -0.000000198 18 6 0.000001334 0.000001331 0.000000070 19 6 0.000001508 0.000000549 0.000000504 20 6 0.000001289 0.000000463 0.000000292 21 6 -0.000000029 -0.000000122 -0.000000180 22 6 -0.000000420 -0.000000206 -0.000000141 23 6 -0.000001349 -0.000000019 -0.000000430 24 6 -0.000000720 -0.000000187 -0.000000383 25 6 -0.000000707 -0.000000286 -0.000000274 26 6 -0.000001286 -0.000000126 -0.000000357 27 6 -0.000001174 -0.000000263 -0.000000524 28 6 -0.000000591 -0.000000161 -0.000000141 29 6 -0.000000208 -0.000000574 0.000000085 30 6 -0.000000171 -0.000000152 0.000000132 31 6 -0.000000448 -0.000000907 -0.000000961 32 1 0.000000117 0.000000226 0.000000035 33 1 0.000001304 -0.000000718 0.000000839 34 1 -0.000000148 0.000000904 -0.000000363 35 1 0.000001519 0.000001512 -0.000000003 36 1 0.000000381 -0.000000616 0.000000404 37 1 -0.000001577 0.000000243 -0.000000795 38 1 -0.000001563 0.000000111 -0.000000734 39 1 -0.000001524 -0.000000061 -0.000000666 40 1 0.000000203 -0.000000610 0.000000315 41 1 0.000000122 -0.000000501 0.000000260 42 1 0.000000632 -0.000000889 0.000000595 43 1 -0.000000268 -0.000001018 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000822 RMS 0.000000082 Search for a local minimum. Step number 181 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -1.68D-11 DEPred=-2.23D-11 R= 7.53D-01 Trust test= 7.53D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-5.86679362D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32253 0.67747 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 0.00000 -0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 -0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18735 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 -0.00000 0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 0.00000 -0.00000 0.00000 2.96160 R22 2.77349 0.00000 -0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 -0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 0.00000 2.54011 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 0.00000 -0.00000 2.28035 A8 1.95493 0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 -0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 -0.00000 0.00000 2.12722 A25 2.10798 0.00000 0.00000 -0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 -0.00000 2.03223 A27 2.15127 -0.00000 -0.00000 0.00000 -0.00000 2.15127 A28 1.94634 0.00000 0.00000 -0.00000 0.00000 1.94634 A29 2.08083 -0.00000 0.00000 -0.00000 0.00000 2.08083 A30 2.10300 0.00000 -0.00000 0.00000 -0.00000 2.10300 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 0.00000 2.08275 A33 2.09987 0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 0.00000 -0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03337 A38 2.06208 -0.00000 -0.00000 0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 -0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 -0.00000 2.05395 A42 2.11432 0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 0.00000 0.00000 -0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 -0.00000 0.00000 2.14695 A47 1.93019 0.00000 -0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 0.00000 2.19497 A51 2.09899 0.00000 -0.00000 0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 -0.00000 2.12027 A59 2.08862 -0.00000 -0.00000 0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 -0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00933 0.00000 0.00000 -0.00000 0.00000 0.00934 D2 3.12547 0.00000 0.00000 -0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 0.00000 -0.00000 -0.00799 D4 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81309 -0.00000 -0.00001 0.00000 -0.00001 -0.81310 D6 1.73459 0.00000 -0.00001 0.00000 -0.00001 1.73459 D7 2.95565 -0.00000 -0.00001 0.00000 -0.00001 2.95564 D8 -0.00823 -0.00000 -0.00000 0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 -0.00000 0.00000 -0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 0.00000 -0.00000 0.00000 -3.12968 D19 0.00972 0.00000 0.00000 -0.00000 0.00000 0.00973 D20 -0.87138 0.00000 0.00001 -0.00000 0.00001 -0.87138 D21 -3.02774 0.00000 0.00001 -0.00000 0.00001 -3.02773 D22 1.18528 0.00000 0.00001 -0.00000 0.00001 1.18529 D23 2.25163 0.00000 0.00001 -0.00000 0.00001 2.25164 D24 0.09528 0.00000 0.00001 -0.00000 0.00001 0.09529 D25 -1.97489 -0.00000 0.00001 -0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14928 0.00000 0.00001 -0.00000 0.00000 1.14929 D31 -1.35165 0.00000 0.00001 -0.00000 0.00000 -1.35165 D32 -2.66015 0.00000 0.00001 -0.00000 0.00000 -2.66014 D33 -3.01954 -0.00000 0.00001 -0.00000 0.00000 -3.01954 D34 0.76271 0.00000 0.00001 -0.00001 0.00000 0.76271 D35 -0.54579 -0.00000 0.00001 -0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00001 -0.00000 0.00000 -0.92431 D37 2.85794 0.00000 0.00001 -0.00001 0.00000 2.85794 D38 1.54944 -0.00000 0.00001 -0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00001 0.00000 -0.00000 -0.03862 D40 -2.56382 0.00000 -0.00000 0.00000 0.00000 -2.56382 D41 2.45078 -0.00000 -0.00001 0.00000 -0.00000 2.45078 D42 -0.07442 -0.00000 -0.00000 0.00000 -0.00000 -0.07442 D43 0.10017 0.00000 0.00001 -0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 0.00000 -0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85493 0.00000 0.00001 -0.00001 0.00001 -2.85493 D48 0.30107 0.00000 0.00001 -0.00000 0.00001 0.30108 D49 -0.25975 0.00000 0.00001 -0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 0.00000 2.89626 D51 2.31862 0.00000 0.00001 -0.00001 0.00001 2.31862 D52 -0.80856 0.00000 0.00001 -0.00000 0.00001 -0.80856 D53 0.03504 -0.00000 -0.00001 0.00001 -0.00001 0.03503 D54 3.04467 -0.00000 -0.00001 0.00001 -0.00001 3.04467 D55 -2.51649 -0.00000 -0.00001 0.00001 -0.00000 -2.51649 D56 0.49314 -0.00000 -0.00001 0.00000 -0.00000 0.49314 D57 1.19644 -0.00000 -0.00002 0.00001 -0.00001 1.19643 D58 -2.07711 -0.00000 -0.00001 0.00001 -0.00001 -2.07712 D59 -0.21351 -0.00000 -0.00001 0.00000 -0.00000 -0.21351 D60 -2.56587 -0.00000 -0.00001 0.00000 -0.00000 -2.56587 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 0.00000 -0.00000 3.13344 D64 -0.20372 -0.00000 -0.00000 0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 0.00000 -0.00000 0.00000 -0.00000 -2.84762 D68 0.47167 -0.00000 -0.00000 0.00000 -0.00000 0.47167 D69 0.48559 -0.00000 -0.00000 0.00000 -0.00000 0.48558 D70 -2.47830 -0.00000 -0.00000 0.00000 -0.00000 -2.47830 D71 -0.25824 0.00000 0.00000 -0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 0.00000 2.69313 D73 2.76419 -0.00000 0.00000 -0.00000 -0.00000 2.76419 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09329 -0.00000 -0.00003 0.00001 -0.00002 -0.09331 D76 3.02137 -0.00000 -0.00003 0.00001 -0.00002 3.02136 D77 1.24518 -0.00000 -0.00003 0.00001 -0.00002 1.24516 D78 -1.92334 -0.00000 -0.00002 0.00001 -0.00002 -1.92336 D79 -2.68962 -0.00000 -0.00003 0.00001 -0.00002 -2.68964 D80 0.42504 -0.00000 -0.00002 0.00001 -0.00001 0.42503 D81 0.00549 0.00000 0.00000 -0.00000 0.00000 0.00549 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14029 D84 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13925 -0.00000 -0.00003 -0.00001 -0.00004 -3.13929 D86 0.00233 -0.00000 -0.00003 -0.00001 -0.00004 0.00229 D87 0.00180 -0.00000 -0.00003 -0.00001 -0.00004 0.00176 D88 -3.13980 -0.00000 -0.00003 -0.00001 -0.00004 -3.13984 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 -0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000188 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.368505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728886 5.277915 7.316795 2 9 0 -1.125673 7.880355 3.771435 3 9 0 3.832377 9.717966 3.954467 4 8 0 3.138742 5.678174 4.877459 5 1 0 3.377157 5.429819 3.958296 6 7 0 5.322719 7.403081 0.970464 7 7 0 4.498315 5.999962 2.520842 8 7 0 4.998401 7.112417 3.111047 9 7 0 2.015999 7.547899 8.471429 10 7 0 -0.444614 9.372480 15.439470 11 6 0 4.713123 6.224581 1.238911 12 6 0 5.480115 7.934844 2.169641 13 6 0 4.933352 7.261383 4.555573 14 6 0 3.529283 6.988477 5.058567 15 6 0 2.380161 8.045003 4.919179 16 6 0 1.043551 7.521110 4.564380 17 6 0 0.089438 8.349192 4.105315 18 6 0 0.282157 9.779923 4.196239 19 6 0 1.557743 10.217365 4.183408 20 6 0 2.589057 9.396524 4.382487 21 6 0 3.037565 7.616452 6.290602 22 6 0 2.288315 6.928967 7.362208 23 6 0 1.086650 5.483335 8.893712 24 6 0 1.331623 6.744122 9.356561 25 6 0 0.942205 7.293462 10.668423 26 6 0 0.248462 6.521591 11.607196 27 6 0 -0.110357 7.050898 12.833829 28 6 0 0.222739 8.373324 13.143660 29 6 0 0.915577 9.154615 12.215010 30 6 0 1.269281 8.614600 10.990462 31 6 0 -0.146603 8.926245 14.413864 32 1 0 4.420041 5.514093 0.479326 33 1 0 5.925467 8.891624 2.398521 34 1 0 0.837034 6.467208 4.690643 35 1 0 -0.579566 10.399905 4.437369 36 1 0 3.644180 8.421683 6.691006 37 1 0 0.576023 4.668824 9.384849 38 1 0 -0.017332 5.494948 11.384278 39 1 0 -0.647575 6.444882 13.553963 40 1 0 1.173566 10.179493 12.455439 41 1 0 1.805873 9.213413 10.265654 42 1 0 5.276795 8.258752 4.810314 43 1 0 5.594751 6.525089 5.018707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243166 0.000000 3 F 5.953485 5.290801 0.000000 4 O 2.845745 4.925254 4.201544 0.000000 5 H 3.744248 5.129866 4.312244 0.981520 0.000000 6 N 7.596572 7.046630 4.060060 4.796840 4.075061 7 N 5.585003 6.060454 4.040087 2.739640 1.910061 8 N 5.634132 6.207264 2.976551 2.938638 2.485437 9 N 2.562897 5.663089 5.330231 4.203932 5.167919 10 N 9.352401 11.782755 12.260396 11.749230 12.726660 11 C 6.836851 6.576231 4.511508 4.002033 3.132333 12 C 6.901028 6.797437 3.013332 4.231650 3.727850 13 C 4.671948 6.140829 2.758310 2.414702 2.476511 14 C 3.356643 4.911291 2.959901 1.379209 1.913937 15 C 3.718804 3.692601 2.416280 2.485773 2.959136 16 C 3.616268 2.337382 3.602183 2.807892 3.191638 17 C 4.736469 1.344537 3.988219 4.126596 4.399255 18 C 5.665595 2.402249 3.558983 5.044649 5.344066 19 C 5.851972 3.582186 2.340037 4.856492 5.126552 20 C 5.129620 4.058494 1.353651 3.791211 4.066422 21 C 2.869577 4.873233 3.241236 2.400861 3.215017 22 C 1.743846 5.045206 4.666406 2.908898 3.875518 23 C 1.715031 6.072709 7.061675 4.514347 5.441288 24 C 2.543270 6.206687 6.654333 4.946138 5.920546 25 C 3.989323 7.224196 7.701202 6.400718 7.377530 26 C 4.705945 8.070542 9.034684 7.372545 8.335848 27 C 6.079798 9.156739 10.074795 8.703152 9.672939 28 C 6.767746 9.481553 9.963876 9.170441 10.148176 29 C 6.299427 8.779773 8.778477 8.418300 9.386523 30 C 4.984027 7.641287 7.569154 7.034649 8.002332 31 C 8.197326 10.738425 11.218650 10.596532 11.574143 32 H 7.351808 6.869652 5.485846 4.583909 3.632897 33 H 7.406728 7.254387 2.735842 4.923133 4.572841 34 H 3.017697 2.587305 4.481235 2.440355 2.839847 35 H 6.313069 2.662674 4.490376 6.026130 6.370787 36 H 3.734065 5.618579 3.033878 3.327351 4.060819 37 H 2.444776 6.687311 8.098564 5.282318 6.154100 38 H 4.431794 8.054438 9.373166 7.234160 8.165293 39 H 6.775813 9.898839 11.087532 9.497671 10.454934 40 H 7.123167 9.272781 8.919014 9.030480 9.980814 41 H 4.918317 7.248854 6.647735 6.580813 7.521122 42 H 5.268349 6.497234 2.224438 3.351889 3.512466 43 H 4.667073 6.968252 3.799083 2.601768 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198771 6.630798 6.149639 0.000000 10 N 15.700089 14.237182 13.664710 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831665 15.432673 12 C 1.321201 2.197963 1.339657 7.201552 14.603341 13 C 3.608974 2.433222 1.453643 4.891520 12.322275 14 C 4.483402 2.890714 2.442642 3.774998 11.368310 15 C 4.966192 3.797471 3.315756 3.605302 10.973517 16 C 5.589405 4.292473 4.233207 4.026338 11.131477 17 C 6.173301 5.240956 5.159079 4.839076 11.392778 18 C 6.439121 5.905171 5.525956 5.124976 11.274060 19 C 5.693702 5.403477 4.756972 5.071801 11.463952 20 C 4.805063 4.318289 3.555087 4.523854 11.465627 21 C 5.794077 4.354069 3.769416 2.409212 9.945401 22 C 7.091318 5.402404 5.044857 1.299078 8.870277 23 C 9.187359 7.247056 7.169024 2.303136 7.766413 24 C 9.310731 7.570255 7.251713 1.377638 6.860399 25 C 10.641961 8.983436 8.579011 2.458567 5.385952 26 C 11.818002 10.044658 9.751694 3.743064 4.826412 27 C 13.053038 11.344692 10.983428 4.878416 3.505829 28 C 13.233967 11.694343 11.182582 5.072164 2.591219 29 C 12.203713 10.805773 10.184408 4.219818 3.506383 30 C 10.876511 9.433845 8.845793 2.835659 4.827577 31 C 14.593099 13.098945 12.550487 6.472189 1.157499 32 H 2.150424 2.099996 3.132905 8.590081 16.197467 33 H 2.149049 3.226986 2.129020 7.346410 14.521553 34 H 5.902285 4.281510 4.497598 4.105142 11.208055 35 H 7.472440 6.986948 6.609117 5.580729 11.050794 36 H 6.048111 4.897401 4.045268 2.566004 9.703498 37 H 10.040377 8.016913 8.055381 3.346183 7.734631 38 H 11.857684 9.960251 9.809186 4.102893 5.626935 39 H 13.960910 12.182278 11.890212 5.843238 3.488146 40 H 12.523122 11.279124 10.552439 4.848434 3.489157 41 H 10.101786 8.806680 8.111400 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953974 12.122453 43 H 4.151282 2.777995 2.083207 5.076899 12.376343 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071214 3.612097 1.516208 0.000000 15 C 4.722396 4.145094 2.695376 1.567213 0.000000 16 C 5.119130 5.058562 3.898472 2.589745 1.478807 17 C 5.840266 5.742640 4.984933 3.820048 2.449963 18 C 6.404664 5.876239 5.301488 4.368021 2.816773 19 C 5.879525 4.964893 4.502340 3.883116 2.436573 20 C 4.945196 3.923189 3.175611 2.672040 1.469111 21 C 5.501308 4.801014 2.594303 1.467668 1.580075 22 C 6.623490 6.177550 3.870907 2.617309 2.687445 23 C 8.502749 8.397949 6.064488 4.789598 4.902267 24 C 8.809127 8.383294 6.024076 4.833443 4.741527 25 C 10.211661 9.655738 7.300494 6.185182 5.973804 26 C 11.292597 10.882780 8.498286 7.339367 7.182931 27 C 12.585345 12.073096 9.696022 8.585196 8.356591 28 C 12.903631 12.176262 9.858069 8.844194 8.509075 29 C 11.978365 11.101004 8.854028 7.920751 7.523656 30 C 10.614376 9.797962 7.527576 6.552805 6.198303 31 C 14.300187 13.511618 11.214438 10.236634 9.864592 32 H 1.080583 3.137030 4.464561 4.892515 5.502628 33 H 3.150809 1.079886 2.880078 4.054566 4.431668 34 H 5.195902 5.483393 4.174779 2.766821 2.218762 35 H 7.461637 6.923789 6.344806 5.376465 3.812832 36 H 5.974549 4.904121 2.751060 2.175347 2.208846 37 H 9.267809 9.315376 7.002113 5.728810 5.881812 38 H 11.217756 11.003843 8.617469 7.404306 7.351752 39 H 13.433024 13.014275 10.620002 9.482268 9.289083 40 H 12.408880 11.374640 9.222756 8.393194 7.925095 41 H 9.943205 8.982217 6.796806 5.918973 5.502707 42 H 4.148554 2.668222 1.085169 2.174632 2.906549 43 H 3.892869 3.180837 1.092735 2.117185 3.557194 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446513 0.000000 19 C 2.771159 2.377412 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639133 3.742170 4.081572 3.659902 2.647776 22 C 3.118959 4.178450 4.709137 4.631637 3.880466 23 C 4.785133 5.668890 6.416706 6.694769 6.158037 24 C 4.863300 5.629819 6.078354 6.235067 5.775620 25 C 6.109126 6.701952 6.964719 7.140274 6.829932 26 C 7.157685 7.722929 8.095687 8.395570 8.120347 27 C 8.362798 8.826803 9.066951 9.361563 9.176818 28 C 8.660487 9.039360 9.057505 9.244936 9.132609 29 C 7.824120 8.191360 8.068018 8.127020 8.012957 30 C 6.522361 6.990545 6.963753 6.999146 6.783696 31 C 10.020140 10.327386 10.262186 10.451509 10.408339 32 H 5.667139 6.319787 7.009625 6.635792 5.801762 33 H 5.513833 6.104639 5.988975 4.901063 3.914419 34 H 1.081342 2.107931 3.395056 3.852322 3.427162 35 H 3.307281 2.182488 1.088617 2.160071 3.324148 36 H 3.478051 4.396276 4.401350 3.723673 2.718981 37 H 5.620591 6.454096 7.289126 7.668447 7.171268 38 H 7.193178 7.819298 8.373685 8.754120 8.428561 39 H 9.210362 9.666775 9.977669 10.339360 10.163855 40 H 8.327827 8.616838 8.316769 8.281034 8.233420 41 H 5.995794 6.453124 6.283347 6.169539 5.937892 42 H 4.304062 5.235826 5.257134 4.249767 2.949830 43 H 4.681013 5.871124 6.284429 5.534262 4.205248 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211567 4.269197 2.794733 29 C 6.478225 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484393 1.398604 31 C 8.822805 7.722940 6.621678 5.702906 4.228453 32 H 6.332620 7.343037 9.050653 9.479272 10.912341 33 H 5.011420 6.459031 8.787382 8.609848 9.786639 34 H 2.953467 3.075174 4.323898 4.700222 6.035528 35 H 4.926025 5.369063 6.841632 6.419957 7.126837 36 H 1.084759 2.125343 4.475127 3.907341 4.938967 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725781 4.038934 2.673717 2.143445 42 H 2.760063 4.148675 6.475677 6.206999 7.351047 43 H 3.057448 4.072792 6.035221 6.085985 7.359067 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248397 13.644702 12.777361 11.402824 33 H 11.074526 12.194880 12.175703 11.024138 9.776413 34 H 6.941763 8.218864 8.687009 7.990271 6.669771 35 H 8.193496 9.051881 8.974978 8.017350 7.039075 36 H 6.269783 7.328703 7.303790 6.204602 4.915555 37 H 2.911849 4.247453 5.289309 5.314831 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631307 9.739462 9.746859 8.640157 7.374348 43 H 8.484751 9.690247 9.914099 8.977520 7.664046 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462530 4.166214 0.000000 34 H 10.077472 5.610843 6.084716 0.000000 35 H 10.094037 8.033265 6.981924 4.187722 0.000000 36 H 8.617840 6.902246 4.883701 3.962511 5.179988 37 H 6.628636 9.736493 9.759988 5.033675 7.658867 38 H 4.579181 11.773217 11.295933 6.817623 8.522574 39 H 2.673493 14.053228 13.177075 8.986823 9.937762 40 H 2.673744 13.256426 11.197355 8.613151 8.210450 41 H 4.593721 10.783833 8.886303 6.289756 6.408353 42 H 11.049297 5.198523 2.576441 4.789094 6.246646 43 H 11.269325 4.796669 3.546157 4.769365 7.312615 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633193 2.243272 0.000000 39 H 8.332292 4.693941 2.450941 0.000000 40 H 6.513257 6.336644 4.950816 4.297747 0.000000 41 H 4.096867 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477380 8.881632 10.716327 8.886713 43 H 3.193490 6.906269 8.548519 10.574671 9.391833 41 42 43 41 H 0.000000 42 H 6.536009 0.000000 43 H 7.008077 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200919 0.0637573 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3200555525 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000024 -0.000021 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 42. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3307 1211. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 42. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2006 738. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001090 0.000000005 -0.000000480 2 9 0.000000759 0.000001963 -0.000000448 3 9 0.000001131 -0.000000222 0.000000764 4 8 -0.000000458 -0.000000063 -0.000000275 5 1 -0.000000449 0.000000057 -0.000000135 6 7 0.000000920 -0.000000140 0.000000195 7 7 0.000000170 0.000000151 0.000000173 8 7 0.000000359 -0.000000622 0.000000238 9 7 -0.000000305 -0.000000212 0.000000166 10 7 -0.000000599 -0.000000537 -0.000000177 11 6 0.000000215 -0.000000173 0.000000241 12 6 0.000000848 -0.000000545 0.000001003 13 6 0.000000235 -0.000000686 0.000000197 14 6 0.000000176 -0.000000182 0.000000094 15 6 0.000000631 0.000000412 0.000000048 16 6 0.000000339 0.000000893 -0.000000184 17 6 0.000000432 0.000001360 -0.000000236 18 6 0.000001445 0.000001277 0.000000063 19 6 0.000001718 0.000000583 0.000000469 20 6 0.000001173 0.000000493 0.000000267 21 6 0.000000155 -0.000000212 0.000000080 22 6 -0.000000393 -0.000000188 -0.000000038 23 6 -0.000001175 0.000000157 -0.000000544 24 6 -0.000000701 -0.000000128 -0.000000374 25 6 -0.000000694 -0.000000194 -0.000000272 26 6 -0.000001143 -0.000000068 -0.000000559 27 6 -0.000001160 -0.000000193 -0.000000421 28 6 -0.000000650 -0.000000372 -0.000000207 29 6 -0.000000203 -0.000000420 0.000000081 30 6 -0.000000243 -0.000000462 -0.000000002 31 6 -0.000000680 -0.000000363 0.000000069 32 1 0.000000147 0.000000252 -0.000000075 33 1 0.000001265 -0.000000693 0.000000810 34 1 -0.000000141 0.000000839 -0.000000409 35 1 0.000001489 0.000001597 0.000000091 36 1 0.000000376 -0.000000543 0.000000424 37 1 -0.000001570 0.000000220 -0.000000819 38 1 -0.000001532 0.000000059 -0.000000711 39 1 -0.000001491 -0.000000075 -0.000000629 40 1 0.000000150 -0.000000601 0.000000318 41 1 0.000000106 -0.000000461 0.000000226 42 1 0.000000608 -0.000000907 0.000000626 43 1 -0.000000171 -0.000001056 0.000000352 ------------------------------------------------------------------- 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 0.000000258 RMS 0.000000063 Search for a local minimum. Step number 182 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 9.55D-12 DEPred=-2.37D-11 R=-4.03D-01 Trust test=-4.03D-01 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-6.08631811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30259 0.69741 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 -0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 -0.00000 0.00000 0.00000 2.96160 R22 2.77349 0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 -0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 -0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 -0.00000 2.64275 R42 2.04794 0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04819 0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 0.00000 -0.00000 2.21193 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15127 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94634 0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 0.00000 0.00000 2.08083 A30 2.10300 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03337 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 0.00000 -0.00000 2.17257 A40 2.13013 0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 0.00000 -0.00000 -0.00000 -0.00000 2.11432 A43 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 -0.00000 0.00000 0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12027 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 -0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 -0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 2.10881 0.00000 0.00000 -0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13973 D5 -0.81310 0.00000 0.00000 -0.00001 -0.00000 -0.81310 D6 1.73459 -0.00000 0.00000 -0.00001 -0.00001 1.73458 D7 2.95564 -0.00000 0.00001 -0.00001 -0.00001 2.95564 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87138 0.00000 -0.00001 0.00001 0.00000 -0.87137 D21 -3.02773 0.00000 -0.00001 0.00001 0.00000 -3.02773 D22 1.18529 0.00000 -0.00000 0.00001 0.00000 1.18529 D23 2.25164 0.00000 -0.00000 0.00001 0.00000 2.25164 D24 0.09529 0.00000 -0.00000 0.00001 0.00000 0.09529 D25 -1.97488 -0.00000 -0.00000 0.00001 0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12561 0.00000 0.00000 -0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00001 0.00000 1.14929 D31 -1.35165 0.00000 -0.00000 0.00001 0.00001 -1.35164 D32 -2.66014 -0.00000 -0.00000 0.00001 0.00000 -2.66014 D33 -3.01954 0.00000 -0.00000 0.00001 0.00000 -3.01953 D34 0.76271 0.00000 -0.00000 0.00001 0.00001 0.76272 D35 -0.54578 0.00000 -0.00000 0.00001 0.00001 -0.54578 D36 -0.92431 0.00000 -0.00000 0.00001 0.00000 -0.92431 D37 2.85794 0.00000 -0.00000 0.00001 0.00001 2.85795 D38 1.54945 0.00000 -0.00000 0.00001 0.00001 1.54945 D39 -0.03862 -0.00000 0.00000 -0.00001 -0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45078 -0.00000 0.00000 -0.00001 -0.00001 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00001 -0.00001 -0.07442 D43 0.10018 0.00000 -0.00000 0.00001 0.00000 0.10018 D44 2.67303 0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 0.00000 0.00000 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 0.00000 0.21177 D47 -2.85493 0.00000 -0.00000 0.00001 0.00001 -2.85492 D48 0.30108 0.00000 -0.00000 0.00001 0.00000 0.30108 D49 -0.25974 0.00000 -0.00000 0.00001 0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 0.00000 0.00000 2.89626 D51 2.31862 0.00000 -0.00000 0.00001 0.00001 2.31863 D52 -0.80856 -0.00000 -0.00000 0.00001 0.00000 -0.80855 D53 0.03503 -0.00000 0.00000 -0.00001 -0.00001 0.03502 D54 3.04467 -0.00000 0.00000 -0.00001 -0.00001 3.04466 D55 -2.51649 -0.00000 0.00000 -0.00001 -0.00001 -2.51650 D56 0.49314 0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19643 -0.00000 0.00000 -0.00001 -0.00001 1.19642 D58 -2.07712 0.00000 0.00000 -0.00001 -0.00001 -2.07712 D59 -0.21351 0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 0.00000 0.00000 -0.00000 -0.00000 -2.56587 D61 2.31372 0.00000 -0.00000 0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D64 -0.20372 0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84762 0.00000 0.00000 -0.00000 -0.00000 -2.84762 D68 0.47167 0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47830 -0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 -0.00000 0.00000 0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 0.00000 0.00000 2.69313 D73 2.76419 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09331 0.00000 0.00001 -0.00003 -0.00002 -0.09332 D76 3.02136 -0.00000 0.00001 -0.00003 -0.00002 3.02134 D77 1.24516 0.00000 0.00001 -0.00003 -0.00001 1.24515 D78 -1.92336 0.00000 0.00001 -0.00002 -0.00001 -1.92337 D79 -2.68964 0.00000 0.00001 -0.00003 -0.00002 -2.68965 D80 0.42503 0.00000 0.00001 -0.00002 -0.00001 0.42501 D81 0.00549 -0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D84 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13929 0.00000 0.00003 0.00001 0.00004 -3.13925 D86 0.00229 0.00000 0.00003 0.00001 0.00004 0.00233 D87 0.00176 0.00000 0.00003 0.00001 0.00004 0.00180 D88 -3.13984 0.00000 0.00003 0.00001 0.00004 -3.13980 D89 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 0.00000 0.00001 0.00053 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14106 D93 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00005 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000023 0.000004 NO Predicted change in Energy=-2.259512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728852 5.277923 7.316786 2 9 0 -1.125663 7.880358 3.771396 3 9 0 3.832388 9.717967 3.954485 4 8 0 3.138736 5.678173 4.877462 5 1 0 3.377151 5.429819 3.958299 6 7 0 5.322726 7.403085 0.970473 7 7 0 4.498308 5.999967 2.520845 8 7 0 4.998402 7.112415 3.111055 9 7 0 2.015996 7.547897 8.471432 10 7 0 -0.444594 9.372476 15.439482 11 6 0 4.713120 6.224588 1.238915 12 6 0 5.480124 7.934841 2.169653 13 6 0 4.933351 7.261377 4.555581 14 6 0 3.529280 6.988476 5.058571 15 6 0 2.380160 8.045003 4.919176 16 6 0 1.043553 7.521112 4.564366 17 6 0 0.089445 8.349194 4.105289 18 6 0 0.282165 9.779925 4.196212 19 6 0 1.557752 10.217367 4.183395 20 6 0 2.589062 9.396525 4.382487 21 6 0 3.037556 7.616452 6.290602 22 6 0 2.288301 6.928969 7.362206 23 6 0 1.086622 5.483343 8.893705 24 6 0 1.331613 6.744123 9.356561 25 6 0 0.942204 7.293461 10.668427 26 6 0 0.248494 6.521579 11.607215 27 6 0 -0.110320 7.050885 12.833851 28 6 0 0.222750 8.373320 13.143669 29 6 0 0.915557 9.154622 12.215004 30 6 0 1.269255 8.614608 10.990453 31 6 0 -0.146587 8.926241 14.413875 32 1 0 4.420032 5.514105 0.479327 33 1 0 5.925483 8.891618 2.398537 34 1 0 0.837032 6.467210 4.690628 35 1 0 -0.579560 10.399909 4.437329 36 1 0 3.644170 8.421682 6.691009 37 1 0 0.575984 4.668835 9.384838 38 1 0 -0.017277 5.494928 11.384309 39 1 0 -0.647512 6.444861 13.553996 40 1 0 1.173525 10.179507 12.455423 41 1 0 1.805823 9.213429 10.265635 42 1 0 5.276798 8.258744 4.810326 43 1 0 5.594745 6.525079 5.018714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243158 0.000000 3 F 5.953480 5.290803 0.000000 4 O 2.845747 4.925251 4.201544 0.000000 5 H 3.744249 5.129854 4.312246 0.981520 0.000000 6 N 7.596574 7.046607 4.060063 4.796842 4.075063 7 N 5.585005 6.060429 4.040086 2.739640 1.910061 8 N 5.634136 6.207250 2.976552 2.938639 2.485439 9 N 2.562897 5.663116 5.330225 4.203931 5.167917 10 N 9.352401 11.782805 12.260387 11.749230 12.726659 11 C 6.836852 6.576201 4.511508 4.002034 3.132334 12 C 6.901031 6.797423 3.013336 4.231652 3.727853 13 C 4.671954 6.140825 2.758309 2.414702 2.476512 14 C 3.356646 4.911289 2.959899 1.379209 1.913936 15 C 3.718799 3.692600 2.416279 2.485772 2.959132 16 C 3.616261 2.337382 3.602184 2.807890 3.191630 17 C 4.736462 1.344537 3.988220 4.126594 4.399246 18 C 5.665589 2.402249 3.558983 5.044647 5.344058 19 C 5.851967 3.582187 2.340037 4.856493 5.126548 20 C 5.129615 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873237 3.241229 2.400860 3.215016 22 C 1.743846 5.045216 4.666399 2.908898 3.875517 23 C 1.715031 6.072721 7.061669 4.514348 5.441289 24 C 2.543270 6.206714 6.654326 4.946138 5.920545 25 C 3.989323 7.224233 7.701195 6.400717 7.377530 26 C 4.705945 8.070604 9.034682 7.372545 8.335848 27 C 6.079799 9.156802 10.074791 8.703151 9.672938 28 C 6.767746 9.481599 9.963868 9.170440 10.148175 29 C 6.299427 8.779797 8.778465 8.418299 9.386522 30 C 4.984027 7.641305 7.569142 7.034648 8.002331 31 C 8.197327 10.738473 11.218641 10.596531 11.574142 32 H 7.351808 6.869615 5.485845 4.583909 3.632898 33 H 7.406732 7.254381 2.735849 4.923135 4.572844 34 H 3.017689 2.587305 4.481237 2.440354 2.839840 35 H 6.313064 2.662673 4.490376 6.026129 6.370779 36 H 3.734068 5.618583 3.033866 3.327350 4.060819 37 H 2.444776 6.687317 8.098557 5.282319 6.154101 38 H 4.431794 8.054516 9.373167 7.234159 8.165293 39 H 6.775813 9.898916 11.087531 9.497670 10.454934 40 H 7.123167 9.272792 8.918998 9.030479 9.980813 41 H 4.918316 7.248849 6.647717 6.580813 7.521121 42 H 5.268354 6.497234 2.224436 3.351889 3.512467 43 H 4.667083 6.968247 3.799081 2.601765 2.691059 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184438 1.354984 0.000000 9 N 8.198769 6.630795 6.149637 0.000000 10 N 15.700086 14.237179 13.664706 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339657 7.201550 14.603336 13 C 3.608974 2.433222 1.453643 4.891517 12.322269 14 C 4.483402 2.890712 2.442641 3.774997 11.368309 15 C 4.966187 3.797462 3.315752 3.605309 10.973525 16 C 5.589393 4.292458 4.233199 4.026354 11.131499 17 C 6.173283 5.240935 5.159068 4.839099 11.392815 18 C 6.439101 5.905150 5.525945 5.124999 11.274099 19 C 5.693688 5.403462 4.756965 5.071816 11.463975 20 C 4.805056 4.318279 3.555083 4.523859 11.465635 21 C 5.794075 4.354066 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187360 7.247057 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251712 1.377638 6.860399 25 C 10.641959 8.983434 8.579008 2.458567 5.385952 26 C 11.818002 10.044656 9.751689 3.743064 4.826412 27 C 13.053037 11.344689 10.983423 4.878416 3.505829 28 C 13.233964 11.694340 11.182579 5.072164 2.591219 29 C 12.203709 10.805770 10.184406 4.219818 3.506383 30 C 10.876507 9.433843 8.845792 2.835659 4.827577 31 C 14.593096 13.098942 12.550482 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197464 33 H 2.149049 3.226985 2.129020 7.346409 14.521547 34 H 5.902276 4.281497 4.497593 4.105157 11.208077 35 H 7.472418 6.986927 6.609106 5.580758 11.050846 36 H 6.048109 4.897399 4.045268 2.566000 9.703493 37 H 10.040379 8.016915 8.055384 3.346183 7.734632 38 H 11.857684 9.960249 9.809181 4.102894 5.626936 39 H 13.960910 12.182275 11.890206 5.843238 3.488146 40 H 12.523117 11.279121 10.552438 4.848434 3.489157 41 H 10.101781 8.806678 8.111401 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953971 12.122445 43 H 4.151282 2.777997 2.083207 5.076895 12.376336 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722387 4.145092 2.695377 1.567214 0.000000 16 C 5.119113 5.058556 3.898470 2.589745 1.478807 17 C 5.840241 5.742629 4.984930 3.820048 2.449963 18 C 6.404638 5.876228 5.301486 4.368021 2.816773 19 C 5.879506 4.964885 4.502340 3.883117 2.436574 20 C 4.945185 3.923186 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870908 2.617309 2.687446 23 C 8.502749 8.397951 6.064491 4.789599 4.902267 24 C 8.809125 8.383293 6.024075 4.833443 4.741532 25 C 10.211659 9.655736 7.300491 6.185181 5.973811 26 C 11.292597 10.882777 8.498278 7.339366 7.182944 27 C 12.585344 12.073092 9.696013 8.585195 8.356604 28 C 12.903629 12.176258 9.858064 8.844193 8.509083 29 C 11.978361 11.101001 8.854028 7.920750 7.523658 30 C 10.614372 9.797960 7.527576 6.552805 6.198303 31 C 14.300184 13.511614 11.214432 10.236633 9.864600 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054567 4.431669 34 H 5.195888 5.483389 4.174777 2.766821 2.218763 35 H 7.461610 6.923777 6.344805 5.376466 3.812834 36 H 5.974546 4.904121 2.751063 2.175347 2.208846 37 H 9.267811 9.315378 7.002116 5.728811 5.881810 38 H 11.217757 11.003839 8.617458 7.404304 7.351771 39 H 13.433024 13.014271 10.619991 9.482266 9.289100 40 H 12.408874 11.374637 9.222758 8.393193 7.925092 41 H 9.943199 8.982215 6.796812 5.918973 5.502699 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180836 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742174 4.081576 3.659905 2.647774 22 C 3.118965 4.178459 4.709146 4.631642 3.880466 23 C 4.785137 5.668897 6.416713 6.694772 6.158036 24 C 4.863314 5.629840 6.078374 6.235079 5.775624 25 C 6.109145 6.701981 6.964748 7.140291 6.829938 26 C 7.157717 7.722977 8.095734 8.395601 8.120361 27 C 8.362829 8.826851 9.067001 9.361595 9.176832 28 C 8.660509 9.039395 9.057541 9.244958 9.132616 29 C 7.824130 8.191377 8.068037 8.127028 8.012956 30 C 6.522367 6.990557 6.963765 6.999151 6.783694 31 C 10.020162 10.327422 10.262224 10.451531 10.408347 32 H 5.667118 6.319756 7.009593 6.635769 5.801749 33 H 5.513832 6.104634 5.988970 4.901062 3.914421 34 H 1.081343 2.107931 3.395056 3.852324 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478052 4.396279 4.401353 3.723674 2.718978 37 H 5.620592 6.454099 7.289129 7.668447 7.171265 38 H 7.193219 7.819358 8.373745 8.754160 8.428581 39 H 9.210400 9.666833 9.977729 10.339398 10.163873 40 H 8.327829 8.616844 8.316775 8.281033 8.233413 41 H 5.995786 6.453116 6.283338 6.169528 5.937879 42 H 4.304063 5.235827 5.257136 4.249771 2.949833 43 H 4.681011 5.871122 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228454 32 H 6.332616 7.343033 9.050653 9.479270 10.912339 33 H 5.011421 6.459032 8.787384 8.609848 9.786636 34 H 2.953469 3.075180 4.323904 4.700236 6.035547 35 H 4.926031 5.369075 6.841643 6.419984 7.126876 36 H 1.084759 2.125343 4.475127 3.907339 4.938963 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148675 6.475678 6.206997 7.351042 43 H 3.057452 4.072795 6.035225 6.085984 7.359063 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248397 13.644700 12.777356 11.402819 33 H 11.074522 12.194875 12.175699 11.024135 9.776411 34 H 6.941794 8.218894 8.687030 7.990280 6.669777 35 H 8.193557 9.051946 8.975027 8.017378 7.039095 36 H 6.269776 7.328696 7.303785 6.204600 4.915553 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631296 9.739451 9.746852 8.640155 7.374348 43 H 8.484737 9.690233 9.914092 8.977522 7.664050 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462525 4.166214 0.000000 34 H 10.077493 5.610825 6.084716 0.000000 35 H 10.094089 8.033230 6.981920 4.187722 0.000000 36 H 8.617835 6.902243 4.883702 3.962512 5.179995 37 H 6.628637 9.736493 9.759991 5.033677 7.658873 38 H 4.579181 11.773220 11.295928 6.817664 8.522648 39 H 2.673493 14.053230 13.177069 8.986861 9.937839 40 H 2.673744 13.256419 11.197353 8.613153 8.210464 41 H 4.593721 10.783826 8.886303 6.289751 6.408349 42 H 11.049289 5.198523 2.576441 4.789096 6.246651 43 H 11.269318 4.796671 3.546156 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633186 2.243273 0.000000 39 H 8.332284 4.693942 2.450941 0.000000 40 H 6.513256 6.336644 4.950816 4.297747 0.000000 41 H 4.096869 4.789742 4.289799 4.949459 2.475536 42 H 2.495794 7.477382 8.881619 10.716314 8.886713 43 H 3.193496 6.906275 8.548497 10.574652 9.391841 41 42 43 41 H 0.000000 42 H 6.536014 0.000000 43 H 7.008091 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200917 0.0637572 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3199305025 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000032 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2996. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2292 1633. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2996. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3104 2922. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000973 0.000000137 -0.000000520 2 9 0.000000581 0.000001934 -0.000000462 3 9 0.000001441 -0.000000108 0.000000619 4 8 -0.000000480 0.000000011 -0.000000108 5 1 -0.000000416 0.000000023 -0.000000298 6 7 0.000000832 -0.000000223 0.000000607 7 7 -0.000000026 -0.000000267 0.000000055 8 7 0.000000420 -0.000000426 0.000000352 9 7 -0.000000297 -0.000000234 -0.000000169 10 7 -0.000000605 -0.000000500 -0.000000071 11 6 0.000000366 0.000000063 0.000000110 12 6 0.000000924 -0.000000427 0.000000441 13 6 0.000000267 -0.000000718 0.000000470 14 6 -0.000000048 -0.000000267 0.000000130 15 6 0.000000437 0.000000262 0.000000183 16 6 0.000000306 0.000000886 -0.000000187 17 6 0.000000935 0.000001342 -0.000000207 18 6 0.000001324 0.000001291 0.000000097 19 6 0.000001353 0.000000798 0.000000361 20 6 0.000001129 0.000000187 0.000000457 21 6 0.000000112 -0.000000236 0.000000131 22 6 -0.000000288 -0.000000097 -0.000000096 23 6 -0.000001201 0.000000035 -0.000000565 24 6 -0.000000694 -0.000000101 -0.000000250 25 6 -0.000000761 -0.000000200 -0.000000228 26 6 -0.000001193 -0.000000084 -0.000000441 27 6 -0.000001154 -0.000000207 -0.000000528 28 6 -0.000000645 -0.000000349 -0.000000190 29 6 -0.000000162 -0.000000486 0.000000040 30 6 -0.000000224 -0.000000298 0.000000096 31 6 -0.000000652 -0.000000430 -0.000000109 32 1 0.000000184 0.000000265 -0.000000001 33 1 0.000001250 -0.000000736 0.000000832 34 1 -0.000000082 0.000001037 -0.000000419 35 1 0.000001562 0.000001595 0.000000102 36 1 0.000000370 -0.000000595 0.000000379 37 1 -0.000001610 0.000000183 -0.000000778 38 1 -0.000001593 0.000000079 -0.000000736 39 1 -0.000001543 -0.000000075 -0.000000662 40 1 0.000000214 -0.000000614 0.000000330 41 1 0.000000155 -0.000000482 0.000000271 42 1 0.000000602 -0.000000909 0.000000613 43 1 -0.000000118 -0.000001057 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 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 0.000000129 RMS 0.000000033 Search for a local minimum. Step number 183 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -3.91D-11 DEPred=-2.26D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.41657450D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67182 0.32818 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 -0.00000 0.00000 2.60336 R15 2.18736 0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96160 0.00000 -0.00000 0.00000 0.00000 2.96160 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 -0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 -0.00000 0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 0.00000 -0.00000 1.94635 A29 2.08083 0.00000 -0.00000 0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 -0.00000 0.00000 2.10299 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 0.00000 2.05395 A42 2.11432 -0.00000 0.00000 -0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 0.00000 -0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 -0.00000 0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 0.00000 2.07766 A57 2.21214 0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 0.00000 -0.00799 D4 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00000 0.00000 1.73458 D7 2.95564 0.00000 0.00000 -0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 -0.00000 0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 0.00000 -0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 0.00000 -0.00000 -0.87137 D21 -3.02773 -0.00000 -0.00000 0.00000 -0.00000 -3.02773 D22 1.18529 0.00000 -0.00000 0.00000 -0.00000 1.18529 D23 2.25164 -0.00000 -0.00000 0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 -0.00000 0.00000 -0.00000 0.09529 D25 -1.97488 0.00000 -0.00000 0.00000 -0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 -0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 -0.00000 0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 -0.00000 0.00000 -0.03862 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00000 0.00000 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 0.00000 0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 -0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 0.00000 0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 -0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 0.00000 -0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07712 -0.00000 0.00000 -0.00000 -0.00000 -2.07712 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 0.00000 -0.00000 -0.00000 -2.56587 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13344 0.00000 0.00000 -0.00000 0.00000 3.13344 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 -0.00000 0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09332 -0.00000 0.00001 -0.00000 0.00000 -0.09332 D76 3.02134 -0.00000 0.00001 -0.00000 0.00000 3.02134 D77 1.24515 -0.00000 0.00000 -0.00000 0.00000 1.24515 D78 -1.92337 -0.00000 0.00000 -0.00000 0.00000 -1.92337 D79 -2.68965 -0.00000 0.00001 -0.00000 0.00000 -2.68965 D80 0.42501 -0.00000 0.00000 -0.00000 0.00000 0.42502 D81 0.00550 0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14029 0.00000 -0.00000 0.00000 -0.00000 3.14029 D84 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D85 -3.13925 -0.00000 -0.00001 0.00000 -0.00001 -3.13927 D86 0.00233 -0.00000 -0.00001 0.00000 -0.00001 0.00232 D87 0.00180 -0.00000 -0.00001 0.00000 -0.00001 0.00179 D88 -3.13980 -0.00000 -0.00001 0.00000 -0.00001 -3.13981 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D95 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14098 -0.00000 0.00000 -0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 -0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.792768D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728860 5.277921 7.316789 2 9 0 -1.125664 7.880355 3.771400 3 9 0 3.832386 9.717967 3.954483 4 8 0 3.138737 5.678173 4.877462 5 1 0 3.377151 5.429819 3.958299 6 7 0 5.322724 7.403086 0.970472 7 7 0 4.498308 5.999967 2.520845 8 7 0 4.998401 7.112416 3.111054 9 7 0 2.015995 7.547899 8.471431 10 7 0 -0.444596 9.372476 15.439481 11 6 0 4.713120 6.224588 1.238914 12 6 0 5.480122 7.934843 2.169652 13 6 0 4.933351 7.261379 4.555580 14 6 0 3.529280 6.988476 5.058570 15 6 0 2.380159 8.045003 4.919177 16 6 0 1.043552 7.521111 4.564368 17 6 0 0.089444 8.349192 4.105291 18 6 0 0.282162 9.779923 4.196213 19 6 0 1.557749 10.217365 4.183394 20 6 0 2.589060 9.396524 4.382486 21 6 0 3.037557 7.616453 6.290602 22 6 0 2.288303 6.928969 7.362207 23 6 0 1.086629 5.483341 8.893707 24 6 0 1.331615 6.744123 9.356562 25 6 0 0.942204 7.293461 10.668426 26 6 0 0.248484 6.521583 11.607210 27 6 0 -0.110331 7.050889 12.833846 28 6 0 0.222749 8.373321 13.143668 29 6 0 0.915565 9.154620 12.215008 30 6 0 1.269264 8.614605 10.990457 31 6 0 -0.146589 8.926242 14.413874 32 1 0 4.420033 5.514105 0.479327 33 1 0 5.925480 8.891620 2.398535 34 1 0 0.837033 6.467209 4.690632 35 1 0 -0.579563 10.399906 4.437331 36 1 0 3.644171 8.421683 6.691008 37 1 0 0.575995 4.668832 9.384842 38 1 0 -0.017295 5.494934 11.384300 39 1 0 -0.647530 6.444867 13.553987 40 1 0 1.173540 10.179502 12.455429 41 1 0 1.805838 9.213424 10.265642 42 1 0 5.276797 8.258746 4.810325 43 1 0 5.594746 6.525081 5.018713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243162 0.000000 3 F 5.953480 5.290803 0.000000 4 O 2.845746 4.925250 4.201544 0.000000 5 H 3.744248 5.129854 4.312245 0.981520 0.000000 6 N 7.596573 7.046609 4.060062 4.796842 4.075063 7 N 5.585004 6.060430 4.040086 2.739640 1.910061 8 N 5.634135 6.207251 2.976551 2.938639 2.485439 9 N 2.562897 5.663112 5.330225 4.203931 5.167917 10 N 9.352401 11.782800 12.260388 11.749229 12.726658 11 C 6.836852 6.576203 4.511507 4.002034 3.132335 12 C 6.901030 6.797424 3.013335 4.231652 3.727853 13 C 4.671952 6.140825 2.758309 2.414702 2.476512 14 C 3.356645 4.911289 2.959899 1.379209 1.913936 15 C 3.718801 3.692600 2.416279 2.485772 2.959133 16 C 3.616264 2.337382 3.602184 2.807890 3.191630 17 C 4.736466 1.344537 3.988220 4.126594 4.399245 18 C 5.665593 2.402249 3.558983 5.044647 5.344058 19 C 5.851970 3.582187 2.340037 4.856492 5.126547 20 C 5.129617 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873237 3.241230 2.400860 3.215016 22 C 1.743846 5.045216 4.666400 2.908898 3.875517 23 C 1.715031 6.072722 7.061670 4.514348 5.441288 24 C 2.543270 6.206712 6.654326 4.946137 5.920545 25 C 3.989323 7.224229 7.701196 6.400717 7.377529 26 C 4.705945 8.070592 9.034681 7.372544 8.335847 27 C 6.079799 9.156791 10.074790 8.703151 9.672938 28 C 6.767746 9.481594 9.963868 9.170440 10.148175 29 C 6.299427 8.779799 8.778467 8.418299 9.386522 30 C 4.984027 7.641308 7.569144 7.034648 8.002331 31 C 8.197327 10.738469 11.218642 10.596531 11.574142 32 H 7.351808 6.869617 5.485845 4.583910 3.632898 33 H 7.406731 7.254382 2.735849 4.923135 4.572844 34 H 3.017692 2.587305 4.481237 2.440353 2.839840 35 H 6.313068 2.662673 4.490376 6.026129 6.370778 36 H 3.734067 5.618583 3.033867 3.327350 4.060819 37 H 2.444776 6.687320 8.098558 5.282318 6.154100 38 H 4.431794 8.054499 9.373165 7.234159 8.165293 39 H 6.775813 9.898901 11.087530 9.497670 10.454933 40 H 7.123167 9.272798 8.919001 9.030479 9.980813 41 H 4.918316 7.248859 6.647720 6.580813 7.521121 42 H 5.268352 6.497234 2.224436 3.351889 3.512467 43 H 4.667080 6.968247 3.799081 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630795 6.149637 0.000000 10 N 15.700086 14.237179 13.664706 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603336 13 C 3.608974 2.433222 1.453643 4.891518 12.322270 14 C 4.483402 2.890712 2.442641 3.774997 11.368309 15 C 4.966187 3.797463 3.315753 3.605307 10.973524 16 C 5.589395 4.292459 4.233200 4.026351 11.131496 17 C 6.173283 5.240936 5.159068 4.839096 11.392812 18 C 6.439101 5.905151 5.525945 5.124997 11.274097 19 C 5.693688 5.403463 4.756965 5.071814 11.463974 20 C 4.805056 4.318280 3.555083 4.523858 11.465634 21 C 5.794075 4.354066 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187360 7.247057 7.169025 2.303136 7.766413 24 C 9.310730 7.570253 7.251712 1.377638 6.860399 25 C 10.641959 8.983434 8.579008 2.458567 5.385952 26 C 11.818001 10.044656 9.751690 3.743064 4.826412 27 C 13.053036 11.344689 10.983424 4.878416 3.505829 28 C 13.233964 11.694340 11.182579 5.072164 2.591219 29 C 12.203709 10.805770 10.184406 4.219818 3.506383 30 C 10.876508 9.433843 8.845791 2.835659 4.827577 31 C 14.593096 13.098942 12.550483 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197464 33 H 2.149049 3.226985 2.129020 7.346409 14.521548 34 H 5.902278 4.281498 4.497593 4.105153 11.208073 35 H 7.472419 6.986928 6.609106 5.580755 11.050843 36 H 6.048108 4.897399 4.045268 2.566001 9.703494 37 H 10.040378 8.016914 8.055383 3.346183 7.734632 38 H 11.857684 9.960249 9.809182 4.102893 5.626936 39 H 13.960909 12.182275 11.890207 5.843237 3.488146 40 H 12.523117 11.279121 10.552437 4.848434 3.489157 41 H 10.101781 8.806678 8.111400 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953971 12.122445 43 H 4.151282 2.777997 2.083207 5.076896 12.376337 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722388 4.145093 2.695377 1.567214 0.000000 16 C 5.119115 5.058556 3.898470 2.589745 1.478807 17 C 5.840242 5.742629 4.984930 3.820047 2.449963 18 C 6.404639 5.876228 5.301487 4.368021 2.816773 19 C 5.879507 4.964885 4.502340 3.883117 2.436574 20 C 4.945185 3.923186 3.175611 2.672040 1.469110 21 C 5.501304 4.801013 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870907 2.617309 2.687446 23 C 8.502749 8.397950 6.064489 4.789599 4.902268 24 C 8.809125 8.383293 6.024075 4.833443 4.741531 25 C 10.211659 9.655736 7.300491 6.185181 5.973809 26 C 11.292596 10.882778 8.498280 7.339366 7.182941 27 C 12.585344 12.073093 9.696015 8.585195 8.356601 28 C 12.903629 12.176258 9.858064 8.844193 8.509081 29 C 11.978361 11.101001 8.854027 7.920750 7.523658 30 C 10.614373 9.797959 7.527575 6.552805 6.198304 31 C 14.300184 13.511614 11.214433 10.236633 9.864599 32 H 1.080583 3.137030 4.464560 4.892513 5.502617 33 H 3.150809 1.079886 2.880078 4.054567 4.431670 34 H 5.195890 5.483390 4.174777 2.766821 2.218762 35 H 7.461611 6.923777 6.344805 5.376466 3.812833 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267810 9.315377 7.002115 5.728810 5.881811 38 H 11.217757 11.003840 8.617461 7.404304 7.351766 39 H 13.433023 13.014271 10.619993 9.482266 9.289096 40 H 12.408875 11.374637 9.222757 8.393193 7.925094 41 H 9.943200 8.982215 6.796809 5.918973 5.502703 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180836 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639134 3.742174 4.081577 3.659905 2.647775 22 C 3.118964 4.178459 4.709146 4.631642 3.880466 23 C 4.785137 5.668899 6.416715 6.694773 6.158037 24 C 4.863312 5.629838 6.078373 6.235079 5.775623 25 C 6.109142 6.701978 6.964746 7.140290 6.829938 26 C 7.157710 7.722968 8.095727 8.395596 8.120358 27 C 8.362823 8.826843 9.066993 9.361590 9.176829 28 C 8.660506 9.039392 9.057538 9.244957 9.132616 29 C 7.824130 8.191379 8.068040 8.127031 8.012958 30 C 6.522369 6.990560 6.963769 6.999154 6.783696 31 C 10.020159 10.327419 10.262222 10.451530 10.408346 32 H 5.667121 6.319757 7.009595 6.635770 5.801749 33 H 5.513833 6.104635 5.988970 4.901061 3.914421 34 H 1.081342 2.107931 3.395056 3.852323 3.427162 35 H 3.307280 2.182487 1.088617 2.160071 3.324147 36 H 3.478052 4.396279 4.401354 3.723675 2.718979 37 H 5.620593 6.454102 7.289132 7.668449 7.171266 38 H 7.193209 7.819345 8.373732 8.754151 8.428576 39 H 9.210392 9.666822 9.977718 10.339391 10.163869 40 H 8.327832 8.616851 8.316783 8.281039 8.233417 41 H 5.995792 6.453125 6.283349 6.169536 5.937885 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871122 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228454 32 H 6.332616 7.343034 9.050653 9.479270 10.912339 33 H 5.011421 6.459032 8.787383 8.609847 9.786636 34 H 2.953468 3.075178 4.323903 4.700233 6.035543 35 H 4.926031 5.369075 6.841644 6.419983 7.126873 36 H 1.084759 2.125343 4.475127 3.907339 4.938964 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725780 4.038933 2.673717 2.143445 42 H 2.760064 4.148675 6.475677 6.206997 7.351042 43 H 3.057451 4.072794 6.035223 6.085984 7.359064 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248397 13.644700 12.777357 11.402820 33 H 11.074523 12.194876 12.175699 11.024135 9.776411 34 H 6.941787 8.218887 8.687026 7.990280 6.669777 35 H 8.193547 9.051936 8.975024 8.017381 7.039099 36 H 6.269778 7.328698 7.303786 6.204600 4.915553 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631298 9.739453 9.746852 8.640154 7.374347 43 H 8.484741 9.690236 9.914093 8.977520 7.664048 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462525 4.166214 0.000000 34 H 10.077489 5.610828 6.084716 0.000000 35 H 10.094086 8.033232 6.981920 4.187721 0.000000 36 H 8.617836 6.902243 4.883701 3.962512 5.179996 37 H 6.628637 9.736493 9.759990 5.033677 7.658876 38 H 4.579181 11.773219 11.295929 6.817653 8.522633 39 H 2.673493 14.053230 13.177070 8.986851 9.937826 40 H 2.673744 13.256420 11.197352 8.613155 8.210472 41 H 4.593721 10.783827 8.886302 6.289755 6.408361 42 H 11.049290 5.198523 2.576441 4.789095 6.246651 43 H 11.269319 4.796670 3.546156 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633188 2.243273 0.000000 39 H 8.332286 4.693942 2.450941 0.000000 40 H 6.513256 6.336644 4.950816 4.297747 0.000000 41 H 4.096868 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477380 8.881622 10.716317 8.886712 43 H 3.193495 6.906273 8.548503 10.574656 9.391837 41 42 43 41 H 0.000000 42 H 6.536011 0.000000 43 H 7.008086 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200917 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3199516871 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000010 -0.000007 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2100. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2702 1659. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1143 252. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001040 0.000000128 -0.000000500 2 9 0.000000602 0.000001934 -0.000000482 3 9 0.000001365 -0.000000130 0.000000657 4 8 -0.000000459 -0.000000018 -0.000000185 5 1 -0.000000414 0.000000052 -0.000000214 6 7 0.000000870 -0.000000206 0.000000489 7 7 0.000000015 -0.000000165 0.000000068 8 7 0.000000413 -0.000000453 0.000000375 9 7 -0.000000183 -0.000000249 -0.000000025 10 7 -0.000000630 -0.000000469 -0.000000005 11 6 0.000000348 0.000000006 0.000000139 12 6 0.000000892 -0.000000492 0.000000550 13 6 0.000000242 -0.000000706 0.000000388 14 6 0.000000027 -0.000000240 0.000000096 15 6 0.000000487 0.000000281 0.000000123 16 6 0.000000346 0.000000888 -0.000000176 17 6 0.000000773 0.000001350 -0.000000176 18 6 0.000001318 0.000001294 0.000000109 19 6 0.000001507 0.000000759 0.000000385 20 6 0.000001146 0.000000265 0.000000421 21 6 0.000000103 -0.000000243 0.000000151 22 6 -0.000000357 -0.000000118 -0.000000130 23 6 -0.000001193 0.000000062 -0.000000570 24 6 -0.000000757 -0.000000118 -0.000000290 25 6 -0.000000712 -0.000000196 -0.000000246 26 6 -0.000001192 -0.000000092 -0.000000458 27 6 -0.000001116 -0.000000076 -0.000000426 28 6 -0.000000676 -0.000000331 -0.000000106 29 6 -0.000000258 -0.000000512 0.000000151 30 6 -0.000000234 -0.000000340 0.000000068 31 6 -0.000000578 -0.000000534 -0.000000339 32 1 0.000000161 0.000000265 -0.000000024 33 1 0.000001251 -0.000000724 0.000000836 34 1 -0.000000103 0.000000973 -0.000000418 35 1 0.000001547 0.000001591 0.000000072 36 1 0.000000382 -0.000000577 0.000000384 37 1 -0.000001607 0.000000198 -0.000000790 38 1 -0.000001555 0.000000058 -0.000000732 39 1 -0.000001495 -0.000000079 -0.000000664 40 1 0.000000174 -0.000000623 0.000000301 41 1 0.000000119 -0.000000464 0.000000226 42 1 0.000000605 -0.000000893 0.000000619 43 1 -0.000000136 -0.000001062 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 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 0.000000162 RMS 0.000000027 Search for a local minimum. Step number 184 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 1.18D-11 DEPred=-3.79D-12 R=-3.12D+00 Trust test=-3.12D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.85518878D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43572 0.56428 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 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 -0.00000 0.00000 0.00000 2.06497 R21 2.96160 -0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11432 A43 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 0.00000 -0.00000 0.00000 2.18920 A45 2.02652 0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 0.00000 0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 0.00000 2.12028 A59 2.08862 0.00000 -0.00000 0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 -0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 -0.00000 0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 0.00000 0.00000 -3.02773 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25164 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 0.00000 -0.00000 0.00000 -0.00000 -0.00793 D27 -3.12561 0.00000 -0.00000 -0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 0.00000 0.00000 -2.36108 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 -0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 -0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 -0.00000 0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07712 -0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 -0.00000 0.00000 0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13344 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09332 0.00000 -0.00000 -0.00001 -0.00001 -0.09333 D76 3.02134 -0.00000 -0.00000 -0.00001 -0.00001 3.02134 D77 1.24515 0.00000 -0.00000 -0.00001 -0.00001 1.24514 D78 -1.92337 -0.00000 -0.00000 -0.00001 -0.00001 -1.92338 D79 -2.68965 0.00000 -0.00000 -0.00001 -0.00001 -2.68965 D80 0.42502 -0.00000 -0.00000 -0.00000 -0.00001 0.42501 D81 0.00550 -0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13927 0.00000 0.00001 0.00000 0.00001 -3.13926 D86 0.00232 0.00000 0.00001 0.00000 0.00001 0.00233 D87 0.00179 0.00000 0.00001 0.00000 0.00001 0.00179 D88 -3.13981 0.00000 0.00001 0.00000 0.00001 -3.13980 D89 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D93 -3.14153 0.00000 -0.00000 0.00000 -0.00000 -3.14153 D94 0.00005 0.00000 -0.00000 0.00000 -0.00000 0.00005 D95 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 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 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.583749D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728845 5.277926 7.316784 2 9 0 -1.125662 7.880351 3.771384 3 9 0 3.832386 9.717968 3.954486 4 8 0 3.138736 5.678174 4.877463 5 1 0 3.377151 5.429820 3.958300 6 7 0 5.322730 7.403086 0.970477 7 7 0 4.498310 5.999968 2.520848 8 7 0 4.998403 7.112417 3.111059 9 7 0 2.015992 7.547899 8.471432 10 7 0 -0.444581 9.372472 15.439489 11 6 0 4.713124 6.224589 1.238918 12 6 0 5.480126 7.934843 2.169657 13 6 0 4.933350 7.261379 4.555584 14 6 0 3.529278 6.988477 5.058572 15 6 0 2.380157 8.045003 4.919174 16 6 0 1.043552 7.521109 4.564361 17 6 0 0.089445 8.349189 4.105279 18 6 0 0.282161 9.779920 4.196200 19 6 0 1.557747 10.217364 4.183387 20 6 0 2.589059 9.396524 4.382484 21 6 0 3.037551 7.616454 6.290602 22 6 0 2.288296 6.928971 7.362206 23 6 0 1.086617 5.483345 8.893704 24 6 0 1.331610 6.744125 9.356561 25 6 0 0.942203 7.293462 10.668428 26 6 0 0.248489 6.521581 11.607214 27 6 0 -0.110322 7.050886 12.833851 28 6 0 0.222756 8.373319 13.143672 29 6 0 0.915567 9.154619 12.215010 30 6 0 1.269262 8.614606 10.990458 31 6 0 -0.146577 8.926238 14.413880 32 1 0 4.420039 5.514106 0.479330 33 1 0 5.925485 8.891620 2.398541 34 1 0 0.837032 6.467208 4.690625 35 1 0 -0.579566 10.399903 4.437313 36 1 0 3.644164 8.421686 6.691008 37 1 0 0.575979 4.668838 9.384837 38 1 0 -0.017288 5.494932 11.384305 39 1 0 -0.647517 6.444863 13.553995 40 1 0 1.173541 10.179502 12.455431 41 1 0 1.805832 9.213426 10.265640 42 1 0 5.276795 8.258746 4.810330 43 1 0 5.594744 6.525082 5.018719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243157 0.000000 3 F 5.953478 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129850 4.312246 0.981520 0.000000 6 N 7.596574 7.046603 4.060063 4.796843 4.075064 7 N 5.585005 6.060424 4.040086 2.739640 1.910062 8 N 5.634136 6.207248 2.976552 2.938639 2.485439 9 N 2.562897 5.663123 5.330223 4.203931 5.167917 10 N 9.352401 11.782825 12.260387 11.749229 12.726658 11 C 6.836852 6.576196 4.511508 4.002035 3.132335 12 C 6.901032 6.797421 3.013336 4.231652 3.727854 13 C 4.671955 6.140824 2.758309 2.414702 2.476512 14 C 3.356645 4.911289 2.959898 1.379209 1.913936 15 C 3.718798 3.692600 2.416279 2.485772 2.959132 16 C 3.616260 2.337382 3.602184 2.807889 3.191628 17 C 4.736461 1.344537 3.988220 4.126593 4.399242 18 C 5.665588 2.402249 3.558983 5.044647 5.344056 19 C 5.851966 3.582187 2.340037 4.856492 5.126546 20 C 5.129614 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743845 5.045219 4.666398 2.908897 3.875516 23 C 1.715031 6.072724 7.061668 4.514348 5.441288 24 C 2.543270 6.206722 6.654325 4.946137 5.920545 25 C 3.989323 7.224245 7.701195 6.400717 7.377529 26 C 4.705945 8.070613 9.034681 7.372544 8.335847 27 C 6.079799 9.156814 10.074790 8.703150 9.672938 28 C 6.767746 9.481616 9.963868 9.170439 10.148175 29 C 6.299427 8.779818 8.778465 8.418298 9.386521 30 C 4.984027 7.641323 7.569142 7.034648 8.002331 31 C 8.197327 10.738493 11.218641 10.596530 11.574142 32 H 7.351808 6.869609 5.485845 4.583910 3.632898 33 H 7.406732 7.254380 2.735851 4.923135 4.572845 34 H 3.017687 2.587305 4.481237 2.440353 2.839837 35 H 6.313063 2.662673 4.490376 6.026129 6.370776 36 H 3.734068 5.618584 3.033864 3.327350 4.060819 37 H 2.444776 6.687320 8.098556 5.282319 6.154101 38 H 4.431794 8.054520 9.373166 7.234159 8.165293 39 H 6.775813 9.898926 11.087530 9.497670 10.454933 40 H 7.123167 9.272816 8.918999 9.030479 9.980812 41 H 4.918316 7.248870 6.647718 6.580812 7.521121 42 H 5.268354 6.497234 2.224436 3.351889 3.512467 43 H 4.667084 6.968246 3.799081 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630795 6.149636 0.000000 10 N 15.700085 14.237178 13.664703 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603334 13 C 3.608974 2.433222 1.453643 4.891516 12.322265 14 C 4.483401 2.890711 2.442641 3.774997 11.368308 15 C 4.966186 3.797461 3.315753 3.605310 10.973529 16 C 5.589392 4.292455 4.233199 4.026358 11.131508 17 C 6.173279 5.240931 5.159065 4.839106 11.392831 18 C 6.439097 5.905146 5.525943 5.125006 11.274116 19 C 5.693685 5.403460 4.756963 5.071820 11.463987 20 C 4.805055 4.318278 3.555083 4.523860 11.465640 21 C 5.794074 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187360 7.247057 7.169026 2.303136 7.766413 24 C 9.310729 7.570253 7.251711 1.377638 6.860399 25 C 10.641959 8.983433 8.579007 2.458567 5.385952 26 C 11.818001 10.044656 9.751689 3.743064 4.826412 27 C 13.053036 11.344688 10.983422 4.878416 3.505829 28 C 13.233963 11.694339 11.182577 5.072164 2.591219 29 C 12.203708 10.805769 10.184404 4.219818 3.506383 30 C 10.876507 9.433842 8.845790 2.835659 4.827577 31 C 14.593095 13.098941 12.550480 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197464 33 H 2.149049 3.226985 2.129020 7.346408 14.521545 34 H 5.902276 4.281495 4.497592 4.105160 11.208085 35 H 7.472414 6.986923 6.609104 5.580767 11.050869 36 H 6.048108 4.897399 4.045267 2.565999 9.703491 37 H 10.040379 8.016915 8.055384 3.346183 7.734632 38 H 11.857684 9.960249 9.809181 4.102894 5.626935 39 H 13.960909 12.182274 11.890205 5.843238 3.488146 40 H 12.523116 11.279119 10.552435 4.848434 3.489157 41 H 10.101780 8.806677 8.111399 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953969 12.122440 43 H 4.151282 2.777997 2.083207 5.076893 12.376329 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722386 4.145092 2.695377 1.567214 0.000000 16 C 5.119111 5.058555 3.898470 2.589745 1.478807 17 C 5.840237 5.742627 4.984929 3.820047 2.449963 18 C 6.404634 5.876225 5.301486 4.368021 2.816773 19 C 5.879503 4.964883 4.502340 3.883117 2.436574 20 C 4.945183 3.923186 3.175611 2.672040 1.469110 21 C 5.501304 4.801013 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870907 2.617309 2.687447 23 C 8.502749 8.397951 6.064490 4.789599 4.902267 24 C 8.809125 8.383293 6.024073 4.833443 4.741533 25 C 10.211659 9.655735 7.300488 6.185181 5.973813 26 C 11.292597 10.882777 8.498276 7.339366 7.182945 27 C 12.585344 12.073091 9.696011 8.585194 8.356606 28 C 12.903628 12.176256 9.858061 8.844192 8.509086 29 C 11.978360 11.100999 8.854024 7.920749 7.523662 30 C 10.614372 9.797958 7.527573 6.552804 6.198308 31 C 14.300183 13.511612 11.214429 10.236632 9.864604 32 H 1.080583 3.137030 4.464560 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054568 4.431670 34 H 5.195886 5.483389 4.174777 2.766821 2.218762 35 H 7.461605 6.923774 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751063 2.175347 2.208846 37 H 9.267811 9.315378 7.002116 5.728811 5.881810 38 H 11.217758 11.003839 8.617458 7.404304 7.351770 39 H 13.433024 13.014270 10.619989 9.482266 9.289101 40 H 12.408874 11.374635 9.222753 8.393192 7.925098 41 H 9.943199 8.982214 6.796807 5.918972 5.502705 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639135 3.742175 4.081578 3.659906 2.647774 22 C 3.118966 4.178462 4.709149 4.631644 3.880466 23 C 4.785138 5.668900 6.416716 6.694774 6.158036 24 C 4.863318 5.629846 6.078381 6.235083 5.775625 25 C 6.109151 6.701991 6.964758 7.140298 6.829941 26 C 7.157720 7.722984 8.095742 8.395605 8.120363 27 C 8.362834 8.826861 9.067011 9.361601 9.176834 28 C 8.660517 9.039409 9.057556 9.244968 9.132621 29 C 7.824140 8.191394 8.068055 8.127041 8.012962 30 C 6.522377 6.990572 6.963782 6.999162 6.783699 31 C 10.020171 10.327437 10.262240 10.451542 10.408352 32 H 5.667116 6.319751 7.009588 6.635766 5.801747 33 H 5.513832 6.104633 5.988970 4.901061 3.914422 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478052 4.396280 4.401355 3.723676 2.718978 37 H 5.620593 6.454102 7.289132 7.668448 7.171265 38 H 7.193220 7.819361 8.373748 8.754161 8.428580 39 H 9.210404 9.666841 9.977737 10.339403 10.163874 40 H 8.327841 8.616864 8.316797 8.281049 8.233421 41 H 5.995798 6.453134 6.283358 6.169542 5.937887 42 H 4.304063 5.235827 5.257137 4.249772 2.949834 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332615 7.343033 9.050654 9.479270 10.912339 33 H 5.011421 6.459032 8.787384 8.609847 9.786635 34 H 2.953469 3.075181 4.323905 4.700239 6.035551 35 H 4.926033 5.369078 6.841647 6.419993 7.126889 36 H 1.084759 2.125342 4.475127 3.907338 4.938962 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673717 2.143445 42 H 2.760065 4.148674 6.475677 6.206995 7.351039 43 H 3.057452 4.072794 6.035225 6.085981 7.359059 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248398 13.644700 12.777356 11.402819 33 H 11.074521 12.194874 12.175697 11.024133 9.776409 34 H 6.941797 8.218899 8.687037 7.990289 6.669785 35 H 8.193567 9.051959 8.975046 8.017401 7.039116 36 H 6.269776 7.328695 7.303783 6.204597 4.915551 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631295 9.739448 9.746848 8.640150 7.374343 43 H 8.484735 9.690229 9.914086 8.977515 7.664044 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462522 4.166214 0.000000 34 H 10.077500 5.610824 6.084716 0.000000 35 H 10.094110 8.033224 6.981919 4.187721 0.000000 36 H 8.617833 6.902242 4.883701 3.962512 5.179998 37 H 6.628637 9.736494 9.759991 5.033677 7.658876 38 H 4.579181 11.773220 11.295928 6.817664 8.522652 39 H 2.673493 14.053231 13.177068 8.986864 9.937849 40 H 2.673744 13.256420 11.197350 8.613163 8.210492 41 H 4.593721 10.783826 8.886301 6.289760 6.408373 42 H 11.049285 5.198523 2.576441 4.789096 6.246652 43 H 11.269312 4.796671 3.546156 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633186 2.243273 0.000000 39 H 8.332283 4.693942 2.450941 0.000000 40 H 6.513253 6.336644 4.950816 4.297747 0.000000 41 H 4.096866 4.789743 4.289799 4.949459 2.475536 42 H 2.495794 7.477381 8.881618 10.716312 8.886708 43 H 3.193497 6.906275 8.548497 10.574649 9.391832 41 42 43 41 H 0.000000 42 H 6.536009 0.000000 43 H 7.008083 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200915 0.0637572 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3198039227 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000010 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2256 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2573 1357. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000957 0.000000096 -0.000000469 2 9 0.000000538 0.000001925 -0.000000467 3 9 0.000001362 -0.000000126 0.000000620 4 8 -0.000000457 -0.000000005 -0.000000206 5 1 -0.000000414 0.000000041 -0.000000203 6 7 0.000000854 -0.000000166 0.000000464 7 7 0.000000046 -0.000000165 0.000000067 8 7 0.000000416 -0.000000419 0.000000354 9 7 -0.000000313 -0.000000195 -0.000000095 10 7 -0.000000657 -0.000000473 -0.000000037 11 6 0.000000318 -0.000000026 0.000000162 12 6 0.000000900 -0.000000523 0.000000601 13 6 0.000000247 -0.000000713 0.000000398 14 6 -0.000000019 -0.000000245 0.000000060 15 6 0.000000501 0.000000279 0.000000089 16 6 0.000000366 0.000000903 -0.000000185 17 6 0.000000852 0.000001320 -0.000000142 18 6 0.000001294 0.000001302 0.000000132 19 6 0.000001555 0.000000792 0.000000374 20 6 0.000001113 0.000000239 0.000000413 21 6 0.000000103 -0.000000259 0.000000168 22 6 -0.000000349 -0.000000129 -0.000000096 23 6 -0.000001143 0.000000042 -0.000000561 24 6 -0.000000761 -0.000000112 -0.000000287 25 6 -0.000000698 -0.000000188 -0.000000252 26 6 -0.000001227 -0.000000095 -0.000000461 27 6 -0.000001149 0.000000015 -0.000000422 28 6 -0.000000706 -0.000000322 -0.000000069 29 6 -0.000000262 -0.000000554 0.000000211 30 6 -0.000000187 -0.000000350 0.000000084 31 6 -0.000000537 -0.000000554 -0.000000385 32 1 0.000000156 0.000000266 -0.000000037 33 1 0.000001241 -0.000000723 0.000000831 34 1 -0.000000107 0.000000991 -0.000000420 35 1 0.000001549 0.000001598 0.000000103 36 1 0.000000394 -0.000000571 0.000000386 37 1 -0.000001590 0.000000188 -0.000000781 38 1 -0.000001586 0.000000061 -0.000000752 39 1 -0.000001535 -0.000000069 -0.000000693 40 1 0.000000205 -0.000000637 0.000000304 41 1 0.000000165 -0.000000479 0.000000237 42 1 0.000000605 -0.000000895 0.000000616 43 1 -0.000000129 -0.000001062 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001925 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 0.000000245 RMS 0.000000044 Search for a local minimum. Step number 185 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -4.55D-12 DEPred=-3.58D-12 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.51646685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50690 0.49310 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 -0.00000 2.56055 R10 2.49268 0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 -0.00000 0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 -0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 -0.00000 2.64451 R38 2.64298 0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 -0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 0.00000 2.07249 A36 2.08667 0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 0.00000 -0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 -0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02773 0.00000 -0.00000 -0.00000 -0.00000 -3.02773 D22 1.18529 0.00000 -0.00000 0.00000 -0.00000 1.18529 D23 2.25164 -0.00000 -0.00000 0.00000 0.00000 2.25164 D24 0.09529 0.00000 -0.00000 0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 -0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03862 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03503 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07712 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56587 D61 2.31372 -0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09333 0.00000 0.00000 0.00002 0.00002 -0.09331 D76 3.02134 0.00000 0.00000 0.00001 0.00002 3.02136 D77 1.24514 0.00000 0.00000 0.00001 0.00002 1.24516 D78 -1.92338 0.00000 0.00000 0.00001 0.00002 -1.92336 D79 -2.68965 -0.00000 0.00000 0.00001 0.00002 -2.68964 D80 0.42501 0.00000 0.00000 0.00001 0.00002 0.42503 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14029 0.00000 -0.00000 0.00000 0.00000 3.14029 D84 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D85 -3.13926 -0.00000 -0.00000 0.00000 -0.00000 -3.13926 D86 0.00233 -0.00000 -0.00000 0.00000 -0.00000 0.00233 D87 0.00179 -0.00000 -0.00000 0.00000 -0.00000 0.00179 D88 -3.13980 -0.00000 -0.00000 0.00000 -0.00000 -3.13981 D89 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D93 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D95 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14098 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 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=-9.019670D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728876 5.277915 7.316794 2 9 0 -1.125665 7.880366 3.771423 3 9 0 3.832390 9.717965 3.954482 4 8 0 3.138736 5.678171 4.877458 5 1 0 3.377148 5.429819 3.958294 6 7 0 5.322717 7.403086 0.970466 7 7 0 4.498301 5.999967 2.520838 8 7 0 4.998399 7.112414 3.111048 9 7 0 2.016000 7.547896 8.471431 10 7 0 -0.444618 9.372483 15.439468 11 6 0 4.713110 6.224589 1.238908 12 6 0 5.480119 7.934841 2.169646 13 6 0 4.933352 7.261374 4.555575 14 6 0 3.529283 6.988473 5.058568 15 6 0 2.380164 8.045003 4.919181 16 6 0 1.043554 7.521115 4.564379 17 6 0 0.089446 8.349199 4.105308 18 6 0 0.282168 9.779929 4.196232 19 6 0 1.557756 10.217369 4.183407 20 6 0 2.589066 9.396525 4.382492 21 6 0 3.037566 7.616448 6.290604 22 6 0 2.288313 6.928964 7.362209 23 6 0 1.086642 5.483335 8.893711 24 6 0 1.331621 6.744120 9.356562 25 6 0 0.942205 7.293460 10.668424 26 6 0 0.248490 6.521580 11.607211 27 6 0 -0.110330 7.050888 12.833843 28 6 0 0.222738 8.373324 13.143660 29 6 0 0.915548 9.154625 12.214998 30 6 0 1.269254 8.614608 10.990450 31 6 0 -0.146606 8.926247 14.413863 32 1 0 4.420020 5.514108 0.479320 33 1 0 5.925480 8.891616 2.398530 34 1 0 0.837033 6.467213 4.690642 35 1 0 -0.579554 10.399915 4.437356 36 1 0 3.644184 8.421676 6.691009 37 1 0 0.576010 4.668826 9.384846 38 1 0 -0.017279 5.494928 11.384305 39 1 0 -0.647526 6.444865 13.553987 40 1 0 1.173515 10.179510 12.455416 41 1 0 1.805824 9.213428 10.265633 42 1 0 5.276801 8.258740 4.810320 43 1 0 5.594748 6.525074 5.018704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243168 0.000000 3 F 5.953483 5.290803 0.000000 4 O 2.845746 4.925251 4.201544 0.000000 5 H 3.744248 5.129857 4.312245 0.981520 0.000000 6 N 7.596573 7.046616 4.060061 4.796842 4.075063 7 N 5.585003 6.060435 4.040084 2.739640 1.910061 8 N 5.634133 6.207254 2.976550 2.938639 2.485438 9 N 2.562897 5.663097 5.330225 4.203932 5.167918 10 N 9.352401 11.782763 12.260386 11.749231 12.726659 11 C 6.836852 6.576210 4.511506 4.002034 3.132334 12 C 6.901030 6.797429 3.013334 4.231652 3.727852 13 C 4.671949 6.140826 2.758309 2.414702 2.476512 14 C 3.356644 4.911289 2.959899 1.379209 1.913936 15 C 3.718804 3.692600 2.416279 2.485773 2.959133 16 C 3.616269 2.337382 3.602184 2.807890 3.191632 17 C 4.736471 1.344537 3.988220 4.126594 4.399248 18 C 5.665598 2.402249 3.558983 5.044648 5.344060 19 C 5.851974 3.582187 2.340037 4.856493 5.126548 20 C 5.129620 4.058494 1.353651 3.791211 4.066420 21 C 2.869577 4.873235 3.241232 2.400861 3.215017 22 C 1.743846 5.045211 4.666401 2.908898 3.875517 23 C 1.715031 6.072717 7.061671 4.514348 5.441288 24 C 2.543270 6.206697 6.654327 4.946138 5.920546 25 C 3.989324 7.224207 7.701196 6.400718 7.377530 26 C 4.705945 8.070574 9.034682 7.372545 8.335848 27 C 6.079799 9.156768 10.074790 8.703152 9.672939 28 C 6.767746 9.481563 9.963867 9.170441 10.148176 29 C 6.299428 8.779763 8.778465 8.418300 9.386523 30 C 4.984027 7.641276 7.569142 7.034649 8.002332 31 C 8.197326 10.738434 11.218640 10.596532 11.574143 32 H 7.351809 6.869625 5.485843 4.583909 3.632898 33 H 7.406730 7.254386 2.735848 4.923135 4.572844 34 H 3.017696 2.587305 4.481236 2.440354 2.839843 35 H 6.313074 2.662673 4.490376 6.026129 6.370781 36 H 3.734066 5.618581 3.033870 3.327351 4.060819 37 H 2.444776 6.687316 8.098560 5.282319 6.154100 38 H 4.431794 8.054490 9.373167 7.234160 8.165293 39 H 6.775813 9.898881 11.087530 9.497671 10.454934 40 H 7.123167 9.272757 8.918998 9.030481 9.980814 41 H 4.918317 7.248824 6.647718 6.580815 7.521122 42 H 5.268349 6.497234 2.224437 3.351889 3.512467 43 H 4.667075 6.968248 3.799082 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630796 6.149638 0.000000 10 N 15.700086 14.237181 13.664709 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339657 7.201551 14.603339 13 C 3.608974 2.433222 1.453643 4.891520 12.322276 14 C 4.483402 2.890712 2.442641 3.774998 11.368310 15 C 4.966189 3.797463 3.315753 3.605303 10.973515 16 C 5.589398 4.292461 4.233202 4.026341 11.131477 17 C 6.173289 5.240939 5.159071 4.839083 11.392783 18 C 6.439106 5.905154 5.525947 5.124985 11.274067 19 C 5.693691 5.403464 4.756966 5.071807 11.463954 20 C 4.805057 4.318280 3.555083 4.523854 11.465624 21 C 5.794075 4.354066 3.769415 2.409212 9.945400 22 C 7.091317 5.402403 5.044857 1.299078 8.870277 23 C 9.187360 7.247057 7.169025 2.303136 7.766413 24 C 9.310730 7.570254 7.251713 1.377638 6.860398 25 C 10.641960 8.983435 8.579010 2.458567 5.385952 26 C 11.818002 10.044657 9.751691 3.743064 4.826412 27 C 13.053037 11.344690 10.983426 4.878416 3.505828 28 C 13.233965 11.694341 11.182582 5.072164 2.591219 29 C 12.203710 10.805772 10.184409 4.219818 3.506383 30 C 10.876509 9.433844 8.845795 2.835659 4.827576 31 C 14.593096 13.098944 12.550486 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197463 33 H 2.149049 3.226985 2.129020 7.346410 14.521551 34 H 5.902282 4.281501 4.497595 4.105144 11.208055 35 H 7.472424 6.986930 6.609108 5.580741 11.050805 36 H 6.048109 4.897399 4.045267 2.566004 9.703498 37 H 10.040379 8.016914 8.055382 3.346183 7.734631 38 H 11.857684 9.960250 9.809182 4.102894 5.626935 39 H 13.960910 12.182276 11.890208 5.843237 3.488145 40 H 12.523118 11.279123 10.552441 4.848434 3.489157 41 H 10.101783 8.806680 8.111404 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953973 12.122452 43 H 4.151282 2.777997 2.083207 5.076901 12.376349 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722389 4.145093 2.695376 1.567214 0.000000 16 C 5.119119 5.058559 3.898470 2.589745 1.478807 17 C 5.840248 5.742633 4.984931 3.820047 2.449963 18 C 6.404643 5.876231 5.301487 4.368021 2.816773 19 C 5.879509 4.964887 4.502340 3.883117 2.436574 20 C 4.945186 3.923187 3.175611 2.672040 1.469110 21 C 5.501305 4.801014 2.594303 1.467668 1.580075 22 C 6.623489 6.177550 3.870908 2.617309 2.687445 23 C 8.502749 8.397950 6.064489 4.789598 4.902267 24 C 8.809126 8.383294 6.024076 4.833443 4.741528 25 C 10.211660 9.655738 7.300494 6.185182 5.973804 26 C 11.292597 10.882779 8.498282 7.339367 7.182937 27 C 12.585344 12.073094 9.696018 8.585195 8.356596 28 C 12.903629 12.176261 9.858070 8.844194 8.509074 29 C 11.978361 11.101004 8.854034 7.920752 7.523649 30 C 10.614373 9.797962 7.527581 6.552806 6.198296 31 C 14.300184 13.511617 11.214439 10.236634 9.864591 32 H 1.080583 3.137030 4.464561 4.892513 5.502619 33 H 3.150809 1.079886 2.880078 4.054568 4.431670 34 H 5.195894 5.483393 4.174778 2.766820 2.218762 35 H 7.461616 6.923780 6.344805 5.376466 3.812833 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267811 9.315377 7.002114 5.728810 5.881812 38 H 11.217757 11.003840 8.617461 7.404304 7.351765 39 H 13.433024 13.014272 10.619996 9.482267 9.289092 40 H 12.408875 11.374640 9.222765 8.393194 7.925084 41 H 9.943201 8.982218 6.796816 5.918974 5.502693 42 H 4.148554 2.668222 1.085169 2.174632 2.906551 43 H 3.892870 3.180836 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639133 3.742173 4.081576 3.659905 2.647775 22 C 3.118961 4.178455 4.709143 4.631641 3.880466 23 C 4.785135 5.668895 6.416713 6.694773 6.158037 24 C 4.863304 5.629827 6.078363 6.235073 5.775620 25 C 6.109130 6.701960 6.964729 7.140280 6.829932 26 C 7.157701 7.722955 8.095714 8.395588 8.120355 27 C 8.362811 8.826826 9.066976 9.361579 9.176823 28 C 8.660489 9.039367 9.057513 9.244940 9.132607 29 C 7.824111 8.191351 8.068010 8.127011 8.012947 30 C 6.522351 6.990534 6.963742 6.999136 6.783687 31 C 10.020141 10.327392 10.262193 10.451511 10.408337 32 H 5.667125 6.319763 7.009600 6.635773 5.801750 33 H 5.513835 6.104638 5.988973 4.901063 3.914422 34 H 1.081342 2.107931 3.395056 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478051 4.396278 4.401353 3.723676 2.718980 37 H 5.620592 6.454100 7.289131 7.668450 7.171267 38 H 7.193205 7.819338 8.373727 8.754148 8.428575 39 H 9.210381 9.666807 9.977704 10.339382 10.163864 40 H 8.327810 8.616817 8.316747 8.281015 8.233404 41 H 5.995772 6.453096 6.283317 6.169514 5.937873 42 H 4.304063 5.235826 5.257136 4.249770 2.949832 43 H 4.681012 5.871122 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478225 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332617 7.343034 9.050654 9.479270 10.912339 33 H 5.011421 6.459032 8.787383 8.609849 9.786638 34 H 2.953467 3.075174 4.323900 4.700224 6.035531 35 H 4.926030 5.369071 6.841642 6.419970 7.126852 36 H 1.084759 2.125343 4.475127 3.907341 4.938967 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725781 4.038934 2.673717 2.143445 42 H 2.760063 4.148674 6.475676 6.206999 7.351046 43 H 3.057451 4.072795 6.035223 6.085987 7.359070 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452619 3.717733 32 H 11.926718 13.248397 13.644699 12.777356 11.402819 33 H 11.074524 12.194878 12.175702 11.024139 9.776414 34 H 6.941777 8.218875 8.687010 7.990262 6.669760 35 H 8.193532 9.051915 8.974992 8.017344 7.039066 36 H 6.269780 7.328700 7.303789 6.204604 4.915558 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631301 9.739456 9.746858 8.640161 7.374353 43 H 8.484745 9.690242 9.914103 8.977532 7.664059 31 32 33 34 35 31 C 0.000000 32 H 15.055506 0.000000 33 H 13.462528 4.166214 0.000000 34 H 10.077472 5.610832 6.084719 0.000000 35 H 10.094050 8.033237 6.981923 4.187721 0.000000 36 H 8.617839 6.902243 4.883701 3.962510 5.179994 37 H 6.628637 9.736494 9.759990 5.033675 7.658875 38 H 4.579181 11.773219 11.295930 6.817647 8.522626 39 H 2.673493 14.053229 13.177072 8.986841 9.937807 40 H 2.673744 13.256419 11.197357 8.613135 8.210427 41 H 4.593721 10.783826 8.886306 6.289736 6.408322 42 H 11.049296 5.198523 2.576441 4.789095 6.246649 43 H 11.269330 4.796670 3.546155 4.769363 7.312616 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633188 2.243273 0.000000 39 H 8.332288 4.693942 2.450941 0.000000 40 H 6.513261 6.336644 4.950816 4.297746 0.000000 41 H 4.096873 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477380 8.881622 10.716319 8.886721 43 H 3.193494 6.906272 8.548504 10.574662 9.391852 41 42 43 41 H 0.000000 42 H 6.536019 0.000000 43 H 7.008099 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200921 0.0637573 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3202427461 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000014 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1155 225. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001030 0.000000131 -0.000000504 2 9 0.000000681 0.000001963 -0.000000460 3 9 0.000001322 -0.000000165 0.000000678 4 8 -0.000000487 -0.000000052 -0.000000162 5 1 -0.000000429 0.000000066 -0.000000225 6 7 0.000000854 -0.000000246 0.000000534 7 7 0.000000011 -0.000000172 0.000000079 8 7 0.000000427 -0.000000486 0.000000385 9 7 -0.000000237 -0.000000210 0.000000026 10 7 -0.000000627 -0.000000447 0.000000045 11 6 0.000000365 0.000000043 0.000000094 12 6 0.000000878 -0.000000437 0.000000525 13 6 0.000000262 -0.000000704 0.000000357 14 6 0.000000146 -0.000000204 0.000000098 15 6 0.000000471 0.000000268 0.000000168 16 6 0.000000358 0.000000863 -0.000000195 17 6 0.000000642 0.000001392 -0.000000223 18 6 0.000001307 0.000001286 0.000000090 19 6 0.000001544 0.000000701 0.000000410 20 6 0.000001202 0.000000353 0.000000383 21 6 0.000000076 -0.000000221 0.000000110 22 6 -0.000000359 -0.000000175 -0.000000112 23 6 -0.000001233 0.000000078 -0.000000540 24 6 -0.000000717 -0.000000136 -0.000000296 25 6 -0.000000723 -0.000000211 -0.000000266 26 6 -0.000001190 -0.000000096 -0.000000499 27 6 -0.000001185 -0.000000271 -0.000000503 28 6 -0.000000639 -0.000000329 -0.000000175 29 6 -0.000000140 -0.000000443 0.000000018 30 6 -0.000000215 -0.000000351 0.000000037 31 6 -0.000000656 -0.000000460 -0.000000145 32 1 0.000000161 0.000000247 -0.000000010 33 1 0.000001264 -0.000000720 0.000000839 34 1 -0.000000117 0.000000933 -0.000000408 35 1 0.000001541 0.000001575 0.000000070 36 1 0.000000378 -0.000000562 0.000000389 37 1 -0.000001587 0.000000212 -0.000000796 38 1 -0.000001571 0.000000089 -0.000000729 39 1 -0.000001530 -0.000000073 -0.000000647 40 1 0.000000203 -0.000000604 0.000000333 41 1 0.000000136 -0.000000483 0.000000259 42 1 0.000000614 -0.000000892 0.000000614 43 1 -0.000000170 -0.000001055 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 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 0.000000138 RMS 0.000000026 Search for a local minimum. Step number 186 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -9.55D-12 DEPred=-9.02D-12 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.20912487D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.46037189D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 -0.00000 2.12027 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 0.00000 -0.00000 -0.00000 2.10876 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 0.00000 0.00000 -0.00000 -0.00000 2.09393 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13973 0.00000 0.00000 0.00001 0.00001 3.13974 D5 -0.81310 -0.00000 0.00000 -0.00001 -0.00001 -0.81311 D6 1.73458 -0.00000 0.00000 -0.00001 -0.00001 1.73457 D7 2.95564 -0.00000 0.00000 -0.00001 -0.00001 2.95563 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12967 D19 0.00973 0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00001 0.00001 -0.87136 D21 -3.02773 -0.00000 0.00000 0.00001 0.00001 -3.02772 D22 1.18529 -0.00000 0.00000 0.00001 0.00001 1.18530 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 -0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 0.00000 0.00000 0.00000 -1.97487 D26 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 0.00000 0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54577 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85794 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 0.00000 -0.00001 -0.00001 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00001 -0.00001 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 0.00000 0.00001 0.00001 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00001 0.00001 -2.36108 D46 0.21177 -0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00001 0.00001 -2.85492 D48 0.30108 0.00000 0.00000 0.00001 0.00001 0.30109 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00001 0.00001 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03503 -0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 0.00000 -0.00001 -0.00001 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07712 -0.00000 0.00000 -0.00001 -0.00001 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25823 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 -0.00000 0.00000 -0.00000 -0.00000 2.76419 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24085 D75 -0.09331 -0.00000 0.00000 -0.00003 -0.00003 -0.09334 D76 3.02136 -0.00000 0.00000 -0.00003 -0.00003 3.02132 D77 1.24516 -0.00000 0.00000 -0.00003 -0.00003 1.24513 D78 -1.92336 -0.00000 0.00000 -0.00003 -0.00003 -1.92339 D79 -2.68964 -0.00000 0.00000 -0.00003 -0.00003 -2.68967 D80 0.42503 -0.00000 0.00000 -0.00003 -0.00003 0.42500 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 0.00000 -0.00001 -0.00001 3.14028 D84 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13926 0.00000 0.00000 -0.00006 -0.00006 -3.13932 D86 0.00233 -0.00000 0.00000 -0.00006 -0.00006 0.00227 D87 0.00179 -0.00000 0.00000 -0.00006 -0.00006 0.00173 D88 -3.13981 -0.00000 0.00000 -0.00006 -0.00006 -3.13987 D89 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 0.00000 -0.00001 -0.00001 0.00052 D91 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 0.00000 0.00000 -0.00001 -0.00001 -3.14107 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 -0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000294 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.064971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728842 5.277934 7.316785 2 9 0 -1.125666 7.880302 3.771359 3 9 0 3.832361 9.717971 3.954472 4 8 0 3.138750 5.678177 4.877473 5 1 0 3.377166 5.429824 3.958310 6 7 0 5.322741 7.403093 0.970484 7 7 0 4.498321 5.999978 2.520857 8 7 0 4.998408 7.112430 3.111065 9 7 0 2.015988 7.547907 8.471433 10 7 0 -0.444548 9.372463 15.439507 11 6 0 4.713139 6.224595 1.238927 12 6 0 5.480131 7.934855 2.169661 13 6 0 4.933348 7.261400 4.555590 14 6 0 3.529278 6.988486 5.058574 15 6 0 2.380145 8.044999 4.919168 16 6 0 1.043547 7.521089 4.564352 17 6 0 0.089434 8.349155 4.105259 18 6 0 0.282134 9.779889 4.196171 19 6 0 1.557716 10.217345 4.183361 20 6 0 2.589036 9.396519 4.382469 21 6 0 3.037540 7.616465 6.290599 22 6 0 2.288290 6.928979 7.362206 23 6 0 1.086614 5.483351 8.893705 24 6 0 1.331607 6.744131 9.356562 25 6 0 0.942204 7.293466 10.668431 26 6 0 0.248428 6.521607 11.607189 27 6 0 -0.110375 7.050908 12.833830 28 6 0 0.222772 8.373316 13.143683 29 6 0 0.915643 9.154596 12.215048 30 6 0 1.269330 8.614586 10.990492 31 6 0 -0.146552 8.926231 14.413895 32 1 0 4.420059 5.514107 0.479341 33 1 0 5.925487 8.891634 2.398544 34 1 0 0.837038 6.467186 4.690622 35 1 0 -0.579601 10.399864 4.437275 36 1 0 3.644143 8.421704 6.691004 37 1 0 0.575983 4.668842 9.384841 38 1 0 -0.017408 5.494979 11.384253 39 1 0 -0.647619 6.444902 13.553952 40 1 0 1.173670 10.179460 12.455493 41 1 0 1.805947 9.213390 10.265695 42 1 0 5.276784 8.258771 4.810331 43 1 0 5.594748 6.525111 5.018731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243146 0.000000 3 F 5.953476 5.290802 0.000000 4 O 2.845748 4.925249 4.201543 0.000000 5 H 3.744249 5.129843 4.312242 0.981520 0.000000 6 N 7.596575 7.046601 4.060060 4.796845 4.075066 7 N 5.585006 6.060413 4.040078 2.739640 1.910062 8 N 5.634139 6.207245 2.976549 2.938640 2.485441 9 N 2.562897 5.663140 5.330227 4.203930 5.167916 10 N 9.352401 11.782874 12.260397 11.749227 12.726657 11 C 6.836853 6.576186 4.511500 4.002036 3.132336 12 C 6.901035 6.797423 3.013337 4.231655 3.727856 13 C 4.671959 6.140823 2.758307 2.414702 2.476513 14 C 3.356646 4.911289 2.959897 1.379209 1.913935 15 C 3.718792 3.692601 2.416279 2.485772 2.959129 16 C 3.616250 2.337382 3.602184 2.807889 3.191622 17 C 4.736451 1.344537 3.988220 4.126592 4.399236 18 C 5.665580 2.402248 3.558983 5.044647 5.344050 19 C 5.851958 3.582186 2.340037 4.856491 5.126540 20 C 5.129609 4.058494 1.353651 3.791210 4.066415 21 C 2.869578 4.873239 3.241228 2.400860 3.215015 22 C 1.743845 5.045224 4.666399 2.908897 3.875516 23 C 1.715031 6.072725 7.061668 4.514348 5.441289 24 C 2.543270 6.206735 6.654328 4.946137 5.920545 25 C 3.989323 7.224268 7.701199 6.400716 7.377529 26 C 4.705945 8.070589 9.034678 7.372545 8.335847 27 C 6.079798 9.156805 10.074790 8.703150 9.672937 28 C 6.767745 9.481656 9.963876 9.170438 10.148174 29 C 6.299427 8.779900 8.778482 8.418295 9.386519 30 C 4.984027 7.641403 7.569158 7.034645 8.002329 31 C 8.197326 10.738538 11.218651 10.596528 11.574140 32 H 7.351807 6.869594 5.485836 4.583910 3.632898 33 H 7.406737 7.254389 2.735859 4.923139 4.572848 34 H 3.017676 2.587305 4.481237 2.440354 2.839833 35 H 6.313055 2.662672 4.490377 6.026129 6.370770 36 H 3.734069 5.618587 3.033865 3.327350 4.060818 37 H 2.444776 6.687321 8.098556 5.282320 6.154101 38 H 4.431794 8.054449 9.373155 7.234161 8.165293 39 H 6.775812 9.898890 11.087525 9.497671 10.454933 40 H 7.123166 9.272931 8.919023 9.030475 9.980810 41 H 4.918316 7.248991 6.647743 6.580808 7.521118 42 H 5.268358 6.497235 2.224436 3.351889 3.512468 43 H 4.667090 6.968245 3.799080 2.601764 2.691062 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198770 6.630793 6.149635 0.000000 10 N 15.700085 14.237174 13.664699 7.611656 0.000000 11 C 1.353711 1.319070 2.091538 7.831661 15.432669 12 C 1.321200 2.197963 1.339657 7.201551 14.603333 13 C 3.608974 2.433223 1.453643 4.891513 12.322256 14 C 4.483402 2.890709 2.442641 3.774997 11.368307 15 C 4.966189 3.797457 3.315754 3.605314 10.973540 16 C 5.589393 4.292448 4.233198 4.026368 11.131532 17 C 6.173278 5.240921 5.159064 4.839120 11.392870 18 C 6.439094 5.905136 5.525941 5.125023 11.274159 19 C 5.693682 5.403450 4.756961 5.071831 11.464018 20 C 4.805053 4.318270 3.555081 4.523867 11.465657 21 C 5.794075 4.354063 3.769415 2.409212 9.945400 22 C 7.091318 5.402401 5.044858 1.299078 8.870277 23 C 9.187362 7.247057 7.169028 2.303137 7.766413 24 C 9.310731 7.570252 7.251711 1.377638 6.860399 25 C 10.641960 8.983431 8.579006 2.458567 5.385952 26 C 11.818003 10.044656 9.751693 3.743064 4.826412 27 C 13.053037 11.344688 10.983424 4.878415 3.505829 28 C 13.233964 11.694335 11.182574 5.072164 2.591219 29 C 12.203709 10.805764 10.184396 4.219818 3.506383 30 C 10.876508 9.433836 8.845782 2.835659 4.827576 31 C 14.593096 13.098937 12.550476 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590077 16.197465 33 H 2.149049 3.226986 2.129020 7.346412 14.521544 34 H 5.902279 4.281491 4.497593 4.105168 11.208105 35 H 7.472411 6.986913 6.609102 5.580786 11.050924 36 H 6.048108 4.897397 4.045268 2.565997 9.703486 37 H 10.040381 8.016916 8.055385 3.346184 7.734631 38 H 11.857685 9.960252 9.809190 4.102894 5.626936 39 H 13.960910 12.182276 11.890211 5.843238 3.488147 40 H 12.523117 11.279112 10.552423 4.848434 3.489156 41 H 10.101781 8.806669 8.111385 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953966 12.122430 43 H 4.151282 2.778001 2.083207 5.076887 12.376311 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612099 1.516208 0.000000 15 C 4.722384 4.145097 2.695378 1.567214 0.000000 16 C 5.119107 5.058559 3.898470 2.589745 1.478807 17 C 5.840228 5.742630 4.984929 3.820047 2.449963 18 C 6.404624 5.876228 5.301487 4.368022 2.816774 19 C 5.879494 4.964885 4.502340 3.883116 2.436573 20 C 4.945177 3.923189 3.175611 2.672040 1.469111 21 C 5.501303 4.801016 2.594305 1.467668 1.580073 22 C 6.623488 6.177552 3.870908 2.617309 2.687446 23 C 8.502750 8.397954 6.064492 4.789600 4.902265 24 C 8.809125 8.383294 6.024072 4.833443 4.741535 25 C 10.211659 9.655736 7.300485 6.185180 5.973817 26 C 11.292596 10.882781 8.498284 7.339367 7.182936 27 C 12.585343 12.073094 9.696015 8.585195 8.356601 28 C 12.903628 12.176256 9.858054 8.844191 8.509094 29 C 11.978360 11.100996 8.854007 7.920747 7.523684 30 C 10.614372 9.797955 7.527556 6.552802 6.198331 31 C 14.300183 13.511611 11.214421 10.236631 9.864614 32 H 1.080583 3.137030 4.464561 4.892510 5.502611 33 H 3.150809 1.079886 2.880078 4.054571 4.431680 34 H 5.195884 5.483394 4.174778 2.766821 2.218763 35 H 7.461595 6.923777 6.344806 5.376468 3.812835 36 H 5.974545 4.904121 2.751063 2.175347 2.208845 37 H 9.267812 9.315381 7.002118 5.728812 5.881808 38 H 11.217757 11.003846 8.617475 7.404307 7.351747 39 H 13.433023 13.014275 10.619999 9.482268 9.289088 40 H 12.408874 11.374629 9.222729 8.393189 7.925131 41 H 9.943199 8.982207 6.796779 5.918968 5.502744 42 H 4.148554 2.668222 1.085169 2.174632 2.906554 43 H 3.892873 3.180835 1.092735 2.117184 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411947 1.446512 0.000000 19 C 2.771159 2.377412 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639135 3.742176 4.081580 3.659905 2.647774 22 C 3.118968 4.178466 4.709153 4.631646 3.880468 23 C 4.785136 5.668900 6.416717 6.694773 6.158036 24 C 4.863324 5.629857 6.078393 6.235090 5.775629 25 C 6.109162 6.702009 6.964779 7.140312 6.829949 26 C 7.157705 7.722964 8.095723 8.395591 8.120354 27 C 8.362827 8.826853 9.067004 9.361595 9.176830 28 C 8.660536 9.039440 9.057590 9.244992 9.132635 29 C 7.824184 8.191461 8.068129 8.127095 8.012993 30 C 6.522422 6.990639 6.963855 6.999216 6.783731 31 C 10.020193 10.327473 10.262280 10.451570 10.408368 32 H 5.667108 6.319738 7.009574 6.635753 5.801739 33 H 5.513842 6.104643 5.988980 4.901072 3.914431 34 H 1.081342 2.107931 3.395056 3.852322 3.427163 35 H 3.307281 2.182487 1.088617 2.160072 3.324148 36 H 3.478054 4.396283 4.401359 3.723678 2.718979 37 H 5.620591 6.454102 7.289132 7.668447 7.171264 38 H 7.193178 7.819303 8.373692 8.754119 8.428555 39 H 9.210382 9.666811 9.977708 10.339381 10.163861 40 H 8.327904 8.616960 8.316905 8.281129 8.233467 41 H 5.995870 6.453239 6.283474 6.169630 5.937939 42 H 4.304065 5.235828 5.257139 4.249773 2.949835 43 H 4.681010 5.871120 6.284429 5.534262 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890045 2.424739 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102786 4.727249 3.023826 2.507611 1.399414 27 C 7.283069 5.975545 4.406200 3.776879 2.419857 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953643 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484393 1.398604 31 C 8.822804 7.722940 6.621678 5.702905 4.228453 32 H 6.332613 7.343032 9.050653 9.479269 10.912339 33 H 5.011426 6.459036 8.787389 8.609850 9.786638 34 H 2.953469 3.075182 4.323902 4.700244 6.035561 35 H 4.926036 5.369084 6.841648 6.420007 7.126914 36 H 1.084759 2.125342 4.475128 3.907337 4.938960 37 H 4.931742 3.482998 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064587 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673717 2.143445 42 H 2.760066 4.148675 6.475679 6.206994 7.351036 43 H 3.057452 4.072793 6.035227 6.085978 7.359052 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783267 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926716 13.248395 13.644700 12.777359 11.402822 33 H 11.074528 12.194880 12.175698 11.024130 9.776406 34 H 6.941781 8.218890 8.687053 7.990327 6.669824 35 H 8.193546 9.051951 8.975090 8.017494 7.039206 36 H 6.269780 7.328697 7.303779 6.204588 4.915541 37 H 2.911849 4.247453 5.289308 5.314831 4.315987 38 H 1.083666 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155153 3.402777 3.866983 40 H 3.867245 3.402903 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631302 9.739453 9.746841 8.640132 7.374325 43 H 8.484747 9.690236 9.914072 8.977483 7.664012 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462523 4.166214 0.000000 34 H 10.077519 5.610819 6.084725 0.000000 35 H 10.094161 8.033209 6.981930 4.187721 0.000000 36 H 8.617829 6.902240 4.883705 3.962513 5.180003 37 H 6.628635 9.736494 9.759995 5.033675 7.658878 38 H 4.579181 11.773215 11.295939 6.817621 8.522586 39 H 2.673493 14.053227 13.177077 8.986841 9.937815 40 H 2.673744 13.256424 11.197343 8.613218 8.210626 41 H 4.593721 10.783830 8.886293 6.289822 6.408514 42 H 11.049276 5.198522 2.576441 4.789097 6.246654 43 H 11.269295 4.796674 3.546153 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633195 2.243271 0.000000 39 H 8.332289 4.693941 2.450941 0.000000 40 H 6.513239 6.336643 4.950816 4.297747 0.000000 41 H 4.096847 4.789742 4.289799 4.949459 2.475536 42 H 2.495794 7.477383 8.881636 10.716323 8.886680 43 H 3.193497 6.906276 8.548529 10.574667 9.391785 41 42 43 41 H 0.000000 42 H 6.535977 0.000000 43 H 7.008031 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200911 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3194495541 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000026 -0.000027 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2020 744. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001104 -0.000000028 -0.000000504 2 9 0.000000503 0.000001821 -0.000000477 3 9 0.000001276 -0.000000100 0.000000703 4 8 -0.000000380 -0.000000043 -0.000000428 5 1 -0.000000434 -0.000000039 -0.000000078 6 7 0.000000933 -0.000000060 0.000000160 7 7 0.000000122 -0.000000068 0.000000027 8 7 0.000000378 -0.000000318 0.000000322 9 7 -0.000000319 -0.000000291 -0.000000089 10 7 -0.000000411 -0.000000906 -0.000000906 11 6 0.000000219 -0.000000212 0.000000415 12 6 0.000000905 -0.000000732 0.000000837 13 6 0.000000039 -0.000000695 0.000000404 14 6 -0.000000229 -0.000000178 0.000000133 15 6 0.000000667 0.000000394 -0.000000171 16 6 0.000000211 0.000001081 -0.000000151 17 6 0.000000969 0.000001363 -0.000000154 18 6 0.000001422 0.000001102 0.000000122 19 6 0.000001587 0.000000951 0.000000302 20 6 0.000000998 0.000000193 0.000000435 21 6 0.000000284 -0.000000403 0.000000474 22 6 -0.000000290 -0.000000077 -0.000000086 23 6 -0.000000990 0.000000208 -0.000000704 24 6 -0.000000793 -0.000000021 -0.000000200 25 6 -0.000000688 -0.000000065 -0.000000216 26 6 -0.000001077 -0.000000003 -0.000000705 27 6 -0.000001127 0.000000088 -0.000000294 28 6 -0.000000750 -0.000000557 -0.000000150 29 6 -0.000000244 -0.000000376 0.000000233 30 6 -0.000000285 -0.000000743 -0.000000066 31 6 -0.000000801 0.000000034 0.000000719 32 1 0.000000177 0.000000303 -0.000000097 33 1 0.000001202 -0.000000680 0.000000853 34 1 -0.000000106 0.000000918 -0.000000467 35 1 0.000001572 0.000001653 0.000000134 36 1 0.000000349 -0.000000512 0.000000379 37 1 -0.000001609 0.000000144 -0.000000794 38 1 -0.000001568 0.000000016 -0.000000735 39 1 -0.000001503 -0.000000065 -0.000000651 40 1 0.000000157 -0.000000652 0.000000322 41 1 0.000000153 -0.000000433 0.000000189 42 1 0.000000593 -0.000000877 0.000000634 43 1 -0.000000009 -0.000001137 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001821 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 0.000000937 RMS 0.000000089 Search for a local minimum. Step number 187 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 1.82D-11 DEPred=-1.06D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-4.60331100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28514 0.71486 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 -0.00000 0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 0.00000 -0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 -0.00000 2.64077 R44 2.70934 0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 0.00000 -0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 -0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 -0.00000 0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 -0.00000 0.00000 -0.00000 2.08083 A30 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11432 A43 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 0.00000 2.02652 A46 2.14695 0.00000 -0.00000 0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 0.00000 1.98895 A50 2.19497 0.00000 -0.00000 0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12027 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 0.00000 -0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 -0.00000 2.07429 A61 2.10876 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09393 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D5 -0.81311 0.00000 0.00001 -0.00000 0.00000 -0.81310 D6 1.73457 -0.00000 0.00001 -0.00000 0.00000 1.73458 D7 2.95563 0.00000 0.00001 -0.00000 0.00001 2.95563 D8 -0.00823 0.00000 0.00000 -0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 0.00000 -0.00000 3.13428 D18 -3.12967 0.00000 -0.00000 0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 0.00000 -0.00000 0.00973 D20 -0.87136 -0.00000 -0.00001 -0.00000 -0.00001 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00001 -3.02772 D22 1.18530 0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97487 0.00000 -0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 0.00000 -3.12561 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 0.00000 -3.14051 D30 1.14929 -0.00000 -0.00000 0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54577 -0.00000 -0.00000 0.00000 -0.00000 -0.54578 D36 -0.92430 0.00000 -0.00000 0.00000 -0.00000 -0.92430 D37 2.85795 0.00000 -0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 0.00000 -0.00000 0.10018 D44 2.67303 0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 0.00000 -0.00000 -2.85492 D48 0.30109 -0.00000 -0.00000 0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 -0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 0.00000 -0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 -0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 -0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 0.00000 -2.56588 D61 2.31373 0.00000 -0.00000 0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 -0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25823 -0.00000 -0.00000 0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 0.00000 -0.00000 2.69313 D73 2.76419 0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24085 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09334 0.00000 0.00002 -0.00001 0.00001 -0.09333 D76 3.02132 0.00000 0.00002 -0.00001 0.00001 3.02133 D77 1.24513 0.00000 0.00002 -0.00001 0.00001 1.24514 D78 -1.92339 0.00000 0.00002 -0.00001 0.00001 -1.92338 D79 -2.68967 0.00000 0.00002 -0.00001 0.00001 -2.68966 D80 0.42500 0.00000 0.00002 -0.00001 0.00001 0.42501 D81 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14028 -0.00000 0.00001 0.00000 0.00001 3.14029 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13932 0.00000 0.00004 0.00001 0.00005 -3.13927 D86 0.00227 0.00000 0.00004 0.00001 0.00005 0.00231 D87 0.00173 0.00000 0.00004 0.00001 0.00005 0.00178 D88 -3.13987 0.00000 0.00004 0.00001 0.00005 -3.13982 D89 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00001 0.00000 0.00001 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00001 -3.14106 D93 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14153 D94 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 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 0.000183 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.937722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728843 5.277928 7.316784 2 9 0 -1.125663 7.880339 3.771376 3 9 0 3.832380 9.717969 3.954483 4 8 0 3.138739 5.678175 4.877466 5 1 0 3.377155 5.429821 3.958303 6 7 0 5.322733 7.403088 0.970479 7 7 0 4.498314 5.999970 2.520851 8 7 0 4.998405 7.112420 3.111061 9 7 0 2.015991 7.547901 8.471432 10 7 0 -0.444571 9.372469 15.439494 11 6 0 4.713129 6.224590 1.238921 12 6 0 5.480127 7.934846 2.169658 13 6 0 4.933349 7.261385 4.555586 14 6 0 3.529278 6.988479 5.058572 15 6 0 2.380154 8.045002 4.919172 16 6 0 1.043550 7.521104 4.564358 17 6 0 0.089442 8.349181 4.105273 18 6 0 0.282155 9.779912 4.196192 19 6 0 1.557740 10.217360 4.183380 20 6 0 2.589053 9.396523 4.382480 21 6 0 3.037548 7.616457 6.290601 22 6 0 2.288294 6.928973 7.362205 23 6 0 1.086615 5.483347 8.893704 24 6 0 1.331608 6.744126 9.356561 25 6 0 0.942203 7.293463 10.668428 26 6 0 0.248474 6.521587 11.607208 27 6 0 -0.110334 7.050892 12.833847 28 6 0 0.222761 8.373318 13.143676 29 6 0 0.915586 9.154613 12.215020 30 6 0 1.269279 8.614601 10.990466 31 6 0 -0.146570 8.926236 14.413885 32 1 0 4.420045 5.514106 0.479334 33 1 0 5.925485 8.891623 2.398542 34 1 0 0.837033 6.467202 4.690623 35 1 0 -0.579575 10.399893 4.437302 36 1 0 3.644158 8.421691 6.691007 37 1 0 0.575979 4.668839 9.384837 38 1 0 -0.017317 5.494944 11.384293 39 1 0 -0.647541 6.444873 13.553985 40 1 0 1.173573 10.179492 12.455447 41 1 0 1.805860 9.213417 10.265654 42 1 0 5.276792 8.258753 4.810331 43 1 0 5.594745 6.525089 5.018722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243154 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129849 4.312245 0.981520 0.000000 6 N 7.596574 7.046602 4.060063 4.796843 4.075065 7 N 5.585006 6.060421 4.040084 2.739640 1.910062 8 N 5.634137 6.207247 2.976552 2.938640 2.485440 9 N 2.562897 5.663128 5.330224 4.203931 5.167917 10 N 9.352401 11.782840 12.260389 11.749228 12.726658 11 C 6.836853 6.576193 4.511507 4.002035 3.132335 12 C 6.901032 6.797421 3.013337 4.231653 3.727854 13 C 4.671956 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911289 2.959898 1.379209 1.913936 15 C 3.718796 3.692600 2.416279 2.485772 2.959131 16 C 3.616257 2.337382 3.602184 2.807889 3.191627 17 C 4.736458 1.344537 3.988220 4.126593 4.399241 18 C 5.665586 2.402249 3.558983 5.044647 5.344054 19 C 5.851964 3.582187 2.340037 4.856492 5.126545 20 C 5.129612 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873238 3.241227 2.400860 3.215016 22 C 1.743845 5.045221 4.666398 2.908897 3.875516 23 C 1.715031 6.072725 7.061667 4.514348 5.441288 24 C 2.543270 6.206726 6.654325 4.946137 5.920545 25 C 3.989323 7.224252 7.701195 6.400717 7.377529 26 C 4.705945 8.070608 9.034680 7.372544 8.335847 27 C 6.079798 9.156814 10.074790 8.703150 9.672938 28 C 6.767746 9.481628 9.963869 9.170439 10.148175 29 C 6.299427 8.779840 8.778469 8.418297 9.386521 30 C 4.984027 7.641344 7.569145 7.034647 8.002330 31 C 8.197326 10.738506 11.218643 10.596530 11.574141 32 H 7.351808 6.869605 5.485844 4.583910 3.632899 33 H 7.406733 7.254381 2.735852 4.923136 4.572846 34 H 3.017684 2.587305 4.481237 2.440353 2.839837 35 H 6.313061 2.662673 4.490376 6.026129 6.370775 36 H 3.734069 5.618584 3.033863 3.327350 4.060819 37 H 2.444776 6.687321 8.098556 5.282319 6.154101 38 H 4.431794 8.054504 9.373163 7.234160 8.165293 39 H 6.775813 9.898919 11.087529 9.497670 10.454933 40 H 7.123166 9.272846 8.919004 9.030478 9.980811 41 H 4.918316 7.248901 6.647723 6.580811 7.521120 42 H 5.268355 6.497234 2.224435 3.351889 3.512468 43 H 4.667086 6.968245 3.799081 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630794 6.149635 0.000000 10 N 15.700085 14.237177 13.664702 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603333 13 C 3.608974 2.433222 1.453643 4.891515 12.322262 14 C 4.483402 2.890711 2.442641 3.774997 11.368308 15 C 4.966187 3.797460 3.315753 3.605312 10.973532 16 C 5.589392 4.292454 4.233198 4.026361 11.131516 17 C 6.173278 5.240929 5.159065 4.839110 11.392842 18 C 6.439095 5.905144 5.525942 5.125011 11.274129 19 C 5.693684 5.403457 4.756963 5.071824 11.463996 20 C 4.805054 4.318276 3.555082 4.523862 11.465645 21 C 5.794074 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247057 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860399 25 C 10.641959 8.983433 8.579007 2.458567 5.385952 26 C 11.818002 10.044656 9.751690 3.743064 4.826412 27 C 13.053036 11.344688 10.983422 4.878416 3.505829 28 C 13.233963 11.694338 11.182576 5.072164 2.591219 29 C 12.203708 10.805768 10.184401 4.219818 3.506383 30 C 10.876507 9.433840 8.845788 2.835659 4.827576 31 C 14.593095 13.098940 12.550479 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197464 33 H 2.149049 3.226985 2.129020 7.346409 14.521544 34 H 5.902276 4.281494 4.497592 4.105163 11.208091 35 H 7.472412 6.986920 6.609103 5.580773 11.050885 36 H 6.048108 4.897399 4.045268 2.565999 9.703490 37 H 10.040380 8.016915 8.055384 3.346183 7.734631 38 H 11.857684 9.960250 9.809183 4.102894 5.626936 39 H 13.960909 12.182275 11.890206 5.843237 3.488146 40 H 12.523116 11.279117 10.552432 4.848434 3.489157 41 H 10.101780 8.806675 8.111395 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953968 12.122437 43 H 4.151282 2.777998 2.083207 5.076892 12.376324 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722385 4.145093 2.695377 1.567214 0.000000 16 C 5.119110 5.058555 3.898470 2.589745 1.478807 17 C 5.840235 5.742627 4.984929 3.820047 2.449963 18 C 6.404631 5.876225 5.301486 4.368021 2.816774 19 C 5.879501 4.964883 4.502340 3.883117 2.436574 20 C 4.945182 3.923186 3.175611 2.672040 1.469110 21 C 5.501303 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397951 6.064490 4.789599 4.902267 24 C 8.809125 8.383293 6.024073 4.833443 4.741534 25 C 10.211659 9.655735 7.300487 6.185180 5.973814 26 C 11.292597 10.882778 8.498278 7.339366 7.182943 27 C 12.585344 12.073092 9.696012 8.585194 8.356605 28 C 12.903628 12.176256 9.858058 8.844192 8.509089 29 C 11.978360 11.100998 8.854019 7.920749 7.523668 30 C 10.614372 9.797957 7.527568 6.552803 6.198314 31 C 14.300183 13.511612 11.214426 10.236632 9.864607 32 H 1.080583 3.137030 4.464561 4.892512 5.502614 33 H 3.150809 1.079886 2.880078 4.054568 4.431672 34 H 5.195886 5.483390 4.174777 2.766821 2.218762 35 H 7.461602 6.923774 6.344805 5.376467 3.812834 36 H 5.974545 4.904120 2.751063 2.175347 2.208846 37 H 9.267811 9.315379 7.002116 5.728811 5.881810 38 H 11.217757 11.003841 8.617462 7.404305 7.351765 39 H 13.433024 13.014271 10.619991 9.482266 9.289098 40 H 12.408874 11.374633 9.222747 8.393191 7.925107 41 H 9.943199 8.982212 6.796800 5.918971 5.502715 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892871 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742175 4.081578 3.659906 2.647774 22 C 3.118967 4.178463 4.709150 4.631645 3.880467 23 C 4.785138 5.668900 6.416717 6.694774 6.158036 24 C 4.863320 5.629850 6.078385 6.235086 5.775626 25 C 6.109154 6.701996 6.964764 7.140302 6.829943 26 C 7.157718 7.722980 8.095739 8.395603 8.120361 27 C 8.362834 8.826860 9.067011 9.361601 9.176833 28 C 8.660523 9.039418 9.057566 9.244975 9.132625 29 C 7.824152 8.191412 8.068075 8.127056 8.012970 30 C 6.522389 6.990590 6.963801 6.999176 6.783707 31 C 10.020177 10.327447 10.262252 10.451550 10.408356 32 H 5.667114 6.319747 7.009584 6.635763 5.801745 33 H 5.513834 6.104635 5.988971 4.901063 3.914423 34 H 1.081342 2.107931 3.395056 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396281 4.401356 3.723676 2.718978 37 H 5.620592 6.454102 7.289132 7.668448 7.171265 38 H 7.193211 7.819348 8.373735 8.754152 8.428574 39 H 9.210400 9.666835 9.977731 10.339399 10.163872 40 H 8.327857 8.616889 8.316825 8.281069 8.233433 41 H 5.995816 6.453161 6.283388 6.169564 5.937900 42 H 4.304064 5.235827 5.257138 4.249772 2.949834 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332615 7.343033 9.050653 9.479270 10.912339 33 H 5.011422 6.459033 8.787385 8.609847 9.786635 34 H 2.953469 3.075181 4.323904 4.700241 6.035555 35 H 4.926034 5.369080 6.841647 6.419997 7.126897 36 H 1.084759 2.125342 4.475127 3.907338 4.938961 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673717 2.143445 42 H 2.760065 4.148674 6.475677 6.206995 7.351038 43 H 3.057452 4.072794 6.035225 6.085980 7.359057 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248397 13.644700 12.777357 11.402820 33 H 11.074523 12.194875 12.175697 11.024132 9.776408 34 H 6.941794 8.218898 8.687042 7.990300 6.669796 35 H 8.193563 9.051959 8.975059 8.017426 7.039140 36 H 6.269776 7.328696 7.303782 6.204595 4.915548 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631296 9.739449 9.746845 8.640145 7.374338 43 H 8.484738 9.690230 9.914082 8.977506 7.664036 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462522 4.166214 0.000000 34 H 10.077506 5.610822 6.084718 0.000000 35 H 10.094125 8.033220 6.981921 4.187721 0.000000 36 H 8.617832 6.902241 4.883702 3.962513 5.179999 37 H 6.628637 9.736494 9.759992 5.033677 7.658877 38 H 4.579181 11.773219 11.295930 6.817655 8.522637 39 H 2.673493 14.053230 13.177070 8.986860 9.937843 40 H 2.673744 13.256421 11.197348 8.613178 8.210527 41 H 4.593721 10.783827 8.886299 6.289776 6.408409 42 H 11.049282 5.198523 2.576441 4.789096 6.246652 43 H 11.269307 4.796671 3.546155 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633188 2.243273 0.000000 39 H 8.332284 4.693942 2.450941 0.000000 40 H 6.513249 6.336644 4.950816 4.297747 0.000000 41 H 4.096861 4.789743 4.289799 4.949459 2.475536 42 H 2.495794 7.477382 8.881622 10.716314 8.886700 43 H 3.193497 6.906275 8.548505 10.574653 9.391820 41 42 43 41 H 0.000000 42 H 6.536001 0.000000 43 H 7.008070 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200913 0.0637571 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3197004568 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000032 0.000026 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2997. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2330 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2997. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3269 1785. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001044 0.000000011 -0.000000507 2 9 0.000000551 0.000001903 -0.000000482 3 9 0.000001594 -0.000000055 0.000000567 4 8 -0.000000466 0.000000002 -0.000000223 5 1 -0.000000402 0.000000015 -0.000000224 6 7 0.000000944 -0.000000097 0.000000267 7 7 0.000000104 0.000000009 0.000000098 8 7 0.000000345 -0.000000502 0.000000251 9 7 -0.000000332 -0.000000277 0.000000051 10 7 -0.000000578 -0.000000556 -0.000000184 11 6 0.000000230 -0.000000194 0.000000308 12 6 0.000000878 -0.000000542 0.000000869 13 6 0.000000251 -0.000000705 0.000000304 14 6 -0.000000008 -0.000000209 0.000000127 15 6 0.000000482 0.000000070 0.000000189 16 6 0.000000330 0.000000893 -0.000000173 17 6 0.000000919 0.000001447 -0.000000188 18 6 0.000001376 0.000001315 0.000000142 19 6 0.000001190 0.000000849 0.000000323 20 6 0.000001042 0.000000213 0.000000505 21 6 0.000000160 -0.000000243 0.000000121 22 6 -0.000000336 -0.000000070 -0.000000094 23 6 -0.000001136 0.000000138 -0.000000547 24 6 -0.000000711 -0.000000053 -0.000000344 25 6 -0.000000733 -0.000000201 -0.000000229 26 6 -0.000001169 -0.000000045 -0.000000551 27 6 -0.000001188 -0.000000264 -0.000000519 28 6 -0.000000647 -0.000000397 -0.000000229 29 6 -0.000000106 -0.000000403 0.000000014 30 6 -0.000000222 -0.000000450 0.000000046 31 6 -0.000000708 -0.000000307 0.000000141 32 1 0.000000169 0.000000261 -0.000000080 33 1 0.000001246 -0.000000703 0.000000811 34 1 -0.000000096 0.000001011 -0.000000425 35 1 0.000001621 0.000001557 0.000000073 36 1 0.000000377 -0.000000573 0.000000382 37 1 -0.000001597 0.000000191 -0.000000799 38 1 -0.000001610 0.000000102 -0.000000740 39 1 -0.000001566 -0.000000053 -0.000000649 40 1 0.000000219 -0.000000632 0.000000356 41 1 0.000000163 -0.000000487 0.000000268 42 1 0.000000595 -0.000000913 0.000000627 43 1 -0.000000129 -0.000001056 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 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 0.000000274 RMS 0.000000056 Search for a local minimum. Step number 188 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 5.87D-11 DEPred=-1.94D-11 R=-3.03D+00 Trust test=-3.03D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-5.60458393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33920 0.66080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 -0.00000 0.00000 0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 -0.00000 0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 0.00000 2.49268 R11 2.53158 -0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 -0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 0.00000 1.55358 A2 1.86981 0.00000 -0.00000 0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 0.00000 -0.00000 2.28035 A8 1.95493 0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 -0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 -0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 -0.00000 0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 -0.00000 0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 -0.00000 0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 0.00000 2.08667 A37 2.03338 0.00000 -0.00000 0.00000 -0.00000 2.03338 A38 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 0.00000 2.05395 A42 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 0.00000 -0.00000 2.10718 A44 2.18920 0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 -0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 -0.00000 0.00000 -0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 -0.00000 0.00000 -0.00000 2.21214 A58 2.12028 0.00000 -0.00000 0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 0.00000 2.07429 A61 2.10877 0.00000 -0.00000 0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 0.00000 2.09387 A68 2.09394 0.00000 -0.00000 0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 -0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 -0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 -0.00000 0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 0.00000 0.00000 1.73458 D7 2.95563 0.00000 -0.00000 0.00000 0.00000 2.95563 D8 -0.00823 0.00000 -0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 -0.00000 0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00000 0.00000 -0.87137 D21 -3.02772 -0.00000 0.00000 -0.00000 0.00000 -3.02772 D22 1.18529 -0.00000 0.00000 -0.00000 0.00000 1.18529 D23 2.25164 -0.00000 0.00000 -0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 -0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 -0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 0.00000 -0.00000 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92430 -0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 -0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 -0.00000 0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 0.00000 0.00000 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 -0.00000 0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 -0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 0.00000 -0.00000 0.00000 -2.85492 D48 0.30108 -0.00000 0.00000 -0.00000 0.00000 0.30109 D49 -0.25974 0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 -0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 -0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 -0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 0.00000 -0.00000 0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 0.00000 -0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 0.00000 0.47167 D69 0.48558 0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09333 -0.00000 -0.00001 0.00001 0.00000 -0.09333 D76 3.02133 -0.00000 -0.00001 0.00001 0.00000 3.02133 D77 1.24514 -0.00000 -0.00001 0.00001 0.00000 1.24514 D78 -1.92338 -0.00000 -0.00001 0.00001 0.00000 -1.92338 D79 -2.68966 -0.00000 -0.00001 0.00001 0.00000 -2.68966 D80 0.42501 -0.00000 -0.00000 0.00000 0.00000 0.42501 D81 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D85 -3.13927 -0.00000 -0.00003 -0.00000 -0.00003 -3.13930 D86 0.00231 -0.00000 -0.00003 -0.00000 -0.00003 0.00228 D87 0.00178 -0.00000 -0.00003 -0.00000 -0.00003 0.00174 D88 -3.13982 -0.00000 -0.00003 -0.00000 -0.00004 -3.13986 D89 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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=-2.388279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728852 5.277928 7.316788 2 9 0 -1.125665 7.880320 3.771374 3 9 0 3.832369 9.717971 3.954479 4 8 0 3.138745 5.678176 4.877468 5 1 0 3.377162 5.429821 3.958306 6 7 0 5.322734 7.403091 0.970479 7 7 0 4.498318 5.999973 2.520853 8 7 0 4.998405 7.112426 3.111061 9 7 0 2.015989 7.547904 8.471431 10 7 0 -0.444564 9.372468 15.439497 11 6 0 4.713133 6.224592 1.238923 12 6 0 5.480125 7.934852 2.169658 13 6 0 4.933349 7.261393 4.555586 14 6 0 3.529279 6.988482 5.058573 15 6 0 2.380150 8.045000 4.919171 16 6 0 1.043549 7.521096 4.564358 17 6 0 0.089437 8.349168 4.105270 18 6 0 0.282144 9.779900 4.196186 19 6 0 1.557727 10.217353 4.183373 20 6 0 2.589043 9.396521 4.382476 21 6 0 3.037546 7.616460 6.290600 22 6 0 2.288295 6.928975 7.362206 23 6 0 1.086622 5.483346 8.893707 24 6 0 1.331610 6.744128 9.356562 25 6 0 0.942203 7.293464 10.668429 26 6 0 0.248443 6.521600 11.607195 27 6 0 -0.110363 7.050903 12.833834 28 6 0 0.222764 8.373318 13.143677 29 6 0 0.915619 9.154603 12.215035 30 6 0 1.269310 8.614592 10.990480 31 6 0 -0.146565 8.926235 14.413887 32 1 0 4.420052 5.514105 0.479336 33 1 0 5.925480 8.891631 2.398540 34 1 0 0.837036 6.467194 4.690626 35 1 0 -0.579588 10.399878 4.437295 36 1 0 3.644153 8.421697 6.691005 37 1 0 0.575992 4.668836 9.384843 38 1 0 -0.017375 5.494966 11.384267 39 1 0 -0.647594 6.444893 13.553962 40 1 0 1.173631 10.179473 12.455473 41 1 0 1.805914 9.213400 10.265678 42 1 0 5.276787 8.258763 4.810329 43 1 0 5.594747 6.525101 5.018724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243154 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129848 4.312245 0.981520 0.000000 6 N 7.596574 7.046603 4.060063 4.796843 4.075065 7 N 5.585005 6.060420 4.040084 2.739640 1.910062 8 N 5.634137 6.207247 2.976552 2.938640 2.485440 9 N 2.562897 5.663129 5.330224 4.203931 5.167917 10 N 9.352401 11.782848 12.260391 11.749228 12.726658 11 C 6.836853 6.576193 4.511506 4.002035 3.132335 12 C 6.901033 6.797422 3.013337 4.231653 3.727854 13 C 4.671955 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911289 2.959898 1.379209 1.913936 15 C 3.718796 3.692600 2.416279 2.485772 2.959131 16 C 3.616257 2.337382 3.602184 2.807889 3.191627 17 C 4.736458 1.344537 3.988220 4.126593 4.399241 18 C 5.665587 2.402249 3.558983 5.044647 5.344054 19 C 5.851965 3.582187 2.340037 4.856492 5.126545 20 C 5.129613 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873238 3.241227 2.400860 3.215016 22 C 1.743845 5.045221 4.666398 2.908898 3.875517 23 C 1.715031 6.072725 7.061668 4.514348 5.441289 24 C 2.543270 6.206726 6.654325 4.946137 5.920545 25 C 3.989323 7.224253 7.701196 6.400717 7.377529 26 C 4.705945 8.070587 9.034676 7.372545 8.335848 27 C 6.079798 9.156797 10.074787 8.703151 9.672938 28 C 6.767746 9.481633 9.963870 9.170439 10.148175 29 C 6.299427 8.779865 8.778473 8.418297 9.386520 30 C 4.984027 7.641371 7.569150 7.034646 8.002330 31 C 8.197326 10.738513 11.218644 10.596530 11.574141 32 H 7.351808 6.869604 5.485843 4.583910 3.632899 33 H 7.406733 7.254383 2.735853 4.923136 4.572846 34 H 3.017684 2.587305 4.481237 2.440353 2.839837 35 H 6.313062 2.662673 4.490376 6.026129 6.370775 36 H 3.734068 5.618585 3.033863 3.327350 4.060818 37 H 2.444776 6.687323 8.098556 5.282319 6.154101 38 H 4.431794 8.054462 9.373156 7.234161 8.165294 39 H 6.775813 9.898890 11.087524 9.497671 10.454934 40 H 7.123166 9.272887 8.919012 9.030476 9.980811 41 H 4.918316 7.248948 6.647733 6.580809 7.521119 42 H 5.268355 6.497234 2.224435 3.351889 3.512468 43 H 4.667086 6.968245 3.799081 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630794 6.149635 0.000000 10 N 15.700085 14.237176 13.664701 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603333 13 C 3.608974 2.433222 1.453643 4.891515 12.322261 14 C 4.483402 2.890711 2.442641 3.774997 11.368307 15 C 4.966188 3.797460 3.315753 3.605311 10.973534 16 C 5.589393 4.292454 4.233199 4.026361 11.131519 17 C 6.173279 5.240928 5.159065 4.839110 11.392849 18 C 6.439096 5.905143 5.525942 5.125012 11.274136 19 C 5.693684 5.403456 4.756962 5.071824 11.464001 20 C 4.805055 4.318276 3.555082 4.523862 11.465648 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247057 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860399 25 C 10.641959 8.983433 8.579007 2.458567 5.385952 26 C 11.818002 10.044657 9.751692 3.743064 4.826412 27 C 13.053037 11.344689 10.983424 4.878415 3.505829 28 C 13.233963 11.694337 11.182575 5.072164 2.591219 29 C 12.203708 10.805766 10.184398 4.219818 3.506383 30 C 10.876507 9.433839 8.845784 2.835659 4.827576 31 C 14.593095 13.098939 12.550478 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197465 33 H 2.149049 3.226985 2.129020 7.346409 14.521544 34 H 5.902277 4.281494 4.497593 4.105162 11.208094 35 H 7.472413 6.986920 6.609103 5.580774 11.050894 36 H 6.048108 4.897398 4.045267 2.565999 9.703489 37 H 10.040380 8.016915 8.055384 3.346183 7.734631 38 H 11.857685 9.960252 9.809188 4.102894 5.626936 39 H 13.960910 12.182276 11.890209 5.843237 3.488146 40 H 12.523116 11.279115 10.552427 4.848434 3.489157 41 H 10.101780 8.806672 8.111389 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953968 12.122435 43 H 4.151282 2.777998 2.083207 5.076891 12.376320 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722386 4.145094 2.695377 1.567214 0.000000 16 C 5.119111 5.058557 3.898470 2.589745 1.478807 17 C 5.840234 5.742628 4.984929 3.820047 2.449963 18 C 6.404631 5.876226 5.301486 4.368021 2.816774 19 C 5.879500 4.964884 4.502340 3.883117 2.436574 20 C 4.945181 3.923187 3.175611 2.672040 1.469111 21 C 5.501303 4.801014 2.594304 1.467668 1.580074 22 C 6.623488 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397952 6.064490 4.789599 4.902267 24 C 8.809125 8.383293 6.024073 4.833443 4.741534 25 C 10.211659 9.655735 7.300487 6.185180 5.973814 26 C 11.292597 10.882779 8.498283 7.339367 7.182937 27 C 12.585344 12.073093 9.696015 8.585195 8.356600 28 C 12.903628 12.176256 9.858057 8.844192 8.509090 29 C 11.978360 11.100996 8.854013 7.920748 7.523675 30 C 10.614372 9.797955 7.527562 6.552802 6.198322 31 C 14.300183 13.511611 11.214425 10.236631 9.864608 32 H 1.080583 3.137030 4.464561 4.892512 5.502614 33 H 3.150809 1.079886 2.880078 4.054569 4.431673 34 H 5.195887 5.483391 4.174777 2.766821 2.218762 35 H 7.461602 6.923775 6.344806 5.376467 3.812834 36 H 5.974545 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002116 5.728811 5.881810 38 H 11.217757 11.003844 8.617471 7.404306 7.351752 39 H 13.433024 13.014273 10.619998 9.482267 9.289090 40 H 12.408874 11.374630 9.222737 8.393189 7.925119 41 H 9.943199 8.982208 6.796788 5.918969 5.502730 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892871 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659906 2.647774 22 C 3.118967 4.178463 4.709151 4.631645 3.880467 23 C 4.785138 5.668901 6.416718 6.694774 6.158036 24 C 4.863320 5.629850 6.078386 6.235086 5.775626 25 C 6.109154 6.701997 6.964766 7.140304 6.829944 26 C 7.157705 7.722963 8.095721 8.395590 8.120353 27 C 8.362824 8.826847 9.066997 9.361591 9.176828 28 C 8.660525 9.039422 9.057571 9.244979 9.132627 29 C 7.824165 8.191433 8.068099 8.127073 8.012980 30 C 6.522404 6.990613 6.963826 6.999195 6.783718 31 C 10.020180 10.327453 10.262259 10.451555 10.408359 32 H 5.667115 6.319747 7.009584 6.635762 5.801745 33 H 5.513835 6.104636 5.988973 4.901064 3.914425 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396281 4.401357 3.723677 2.718979 37 H 5.620594 6.454104 7.289134 7.668450 7.171266 38 H 7.193186 7.819314 8.373702 8.754128 8.428560 39 H 9.210383 9.666811 9.977708 10.339382 10.163861 40 H 8.327880 8.616924 8.316864 8.281099 8.233449 41 H 5.995844 6.453202 6.283433 6.169599 5.937920 42 H 4.304063 5.235827 5.257138 4.249772 2.949834 43 H 4.681011 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332615 7.343033 9.050654 9.479270 10.912339 33 H 5.011422 6.459033 8.787385 8.609848 9.786636 34 H 2.953469 3.075181 4.323904 4.700240 6.035554 35 H 4.926035 5.369081 6.841649 6.419998 7.126899 36 H 1.084759 2.125342 4.475127 3.907338 4.938961 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148674 6.475677 6.206994 7.351037 43 H 3.057452 4.072794 6.035225 6.085980 7.359057 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248397 13.644701 12.777359 11.402822 33 H 11.074525 12.194877 12.175696 11.024129 9.776405 34 H 6.941781 8.218888 8.687043 7.990311 6.669809 35 H 8.193543 9.051943 8.975066 8.017455 7.039170 36 H 6.269779 7.328698 7.303781 6.204591 4.915544 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631301 9.739453 9.746844 8.640138 7.374331 43 H 8.484747 9.690237 9.914080 8.977495 7.664024 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462522 4.166214 0.000000 34 H 10.077508 5.610823 6.084719 0.000000 35 H 10.094133 8.033219 6.981922 4.187721 0.000000 36 H 8.617831 6.902241 4.883702 3.962512 5.180000 37 H 6.628636 9.736495 9.759992 5.033678 7.658880 38 H 4.579181 11.773217 11.295935 6.817630 8.522598 39 H 2.673493 14.053228 13.177073 8.986843 9.937814 40 H 2.673744 13.256423 11.197343 8.613197 8.210575 41 H 4.593721 10.783830 8.886294 6.289800 6.408464 42 H 11.049280 5.198523 2.576441 4.789096 6.246652 43 H 11.269304 4.796672 3.546154 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633193 2.243272 0.000000 39 H 8.332288 4.693942 2.450941 0.000000 40 H 6.513244 6.336644 4.950816 4.297747 0.000000 41 H 4.096853 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477381 8.881632 10.716321 8.886689 43 H 3.193496 6.906274 8.548522 10.574665 9.391802 41 42 43 41 H 0.000000 42 H 6.535987 0.000000 43 H 7.008048 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200912 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3196081469 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1212 343. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2747 1230. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001043 0.000000084 -0.000000505 2 9 0.000000630 0.000001928 -0.000000454 3 9 0.000001169 -0.000000188 0.000000713 4 8 -0.000000452 -0.000000034 -0.000000258 5 1 -0.000000428 0.000000041 -0.000000159 6 7 0.000000871 -0.000000195 0.000000408 7 7 0.000000053 -0.000000135 0.000000052 8 7 0.000000387 -0.000000440 0.000000363 9 7 -0.000000243 -0.000000240 -0.000000024 10 7 -0.000000559 -0.000000602 -0.000000289 11 6 0.000000316 -0.000000033 0.000000201 12 6 0.000000904 -0.000000535 0.000000632 13 6 0.000000206 -0.000000685 0.000000386 14 6 -0.000000007 -0.000000267 0.000000065 15 6 0.000000601 0.000000460 0.000000045 16 6 0.000000313 0.000000922 -0.000000176 17 6 0.000000676 0.000001327 -0.000000208 18 6 0.000001313 0.000001244 0.000000082 19 6 0.000001714 0.000000710 0.000000401 20 6 0.000001214 0.000000351 0.000000356 21 6 0.000000133 -0.000000276 0.000000245 22 6 -0.000000358 -0.000000138 -0.000000091 23 6 -0.000001143 0.000000110 -0.000000590 24 6 -0.000000765 -0.000000102 -0.000000258 25 6 -0.000000698 -0.000000163 -0.000000252 26 6 -0.000001148 -0.000000066 -0.000000568 27 6 -0.000001159 -0.000000141 -0.000000414 28 6 -0.000000676 -0.000000417 -0.000000193 29 6 -0.000000193 -0.000000419 0.000000098 30 6 -0.000000236 -0.000000484 -0.000000003 31 6 -0.000000705 -0.000000288 0.000000171 32 1 0.000000167 0.000000269 -0.000000036 33 1 0.000001241 -0.000000700 0.000000842 34 1 -0.000000118 0.000000901 -0.000000424 35 1 0.000001519 0.000001623 0.000000107 36 1 0.000000383 -0.000000554 0.000000390 37 1 -0.000001601 0.000000193 -0.000000796 38 1 -0.000001562 0.000000053 -0.000000728 39 1 -0.000001509 -0.000000074 -0.000000642 40 1 0.000000173 -0.000000610 0.000000325 41 1 0.000000127 -0.000000457 0.000000228 42 1 0.000000603 -0.000000891 0.000000617 43 1 -0.000000111 -0.000001082 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 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 0.000000236 RMS 0.000000033 Search for a local minimum. Step number 189 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -4.27D-11 DEPred=-2.39D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.23899816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68867 0.31133 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 -0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 -0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 -0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 -0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 -0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 -0.00000 0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 -0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 0.00000 -0.00000 0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 -0.00000 0.00000 0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 0.00000 2.19497 A51 2.09899 0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 0.00000 0.00000 1.73458 D7 2.95563 0.00000 -0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 0.00000 -0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 0.00000 -0.00000 -3.02772 D22 1.18529 0.00000 -0.00000 0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 -0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 -0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 0.00000 -0.00000 0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 0.00000 -3.14051 D30 1.14929 0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 0.00000 0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 -0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31373 0.00000 -0.00000 -0.00000 -0.00000 2.31373 D62 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 -0.00000 -0.00000 0.00000 0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09333 0.00000 -0.00000 -0.00000 -0.00000 -0.09333 D76 3.02133 0.00000 -0.00000 -0.00000 -0.00000 3.02133 D77 1.24514 0.00000 -0.00000 -0.00000 -0.00000 1.24514 D78 -1.92338 -0.00000 -0.00000 -0.00000 -0.00000 -1.92338 D79 -2.68966 0.00000 -0.00000 -0.00000 -0.00000 -2.68966 D80 0.42501 0.00000 -0.00000 -0.00000 -0.00000 0.42501 D81 0.00550 -0.00000 0.00000 -0.00000 0.00000 0.00550 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13930 0.00000 0.00001 0.00000 0.00001 -3.13929 D86 0.00228 0.00000 0.00001 0.00000 0.00001 0.00229 D87 0.00174 0.00000 0.00001 0.00000 0.00001 0.00175 D88 -3.13986 0.00000 0.00001 0.00000 0.00001 -3.13984 D89 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 -0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D94 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 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 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.407141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728846 5.277929 7.316785 2 9 0 -1.125665 7.880325 3.771374 3 9 0 3.832371 9.717970 3.954478 4 8 0 3.138743 5.678176 4.877468 5 1 0 3.377161 5.429821 3.958305 6 7 0 5.322736 7.403089 0.970480 7 7 0 4.498318 5.999972 2.520853 8 7 0 4.998405 7.112424 3.111062 9 7 0 2.015989 7.547903 8.471431 10 7 0 -0.444563 9.372467 15.439498 11 6 0 4.713134 6.224590 1.238923 12 6 0 5.480127 7.934850 2.169658 13 6 0 4.933348 7.261391 4.555587 14 6 0 3.529278 6.988482 5.058572 15 6 0 2.380150 8.045001 4.919171 16 6 0 1.043549 7.521098 4.564357 17 6 0 0.089438 8.349171 4.105270 18 6 0 0.282146 9.779904 4.196187 19 6 0 1.557730 10.217355 4.183374 20 6 0 2.589045 9.396522 4.382476 21 6 0 3.037546 7.616460 6.290600 22 6 0 2.288294 6.928975 7.362205 23 6 0 1.086618 5.483348 8.893705 24 6 0 1.331608 6.744128 9.356561 25 6 0 0.942203 7.293464 10.668429 26 6 0 0.248452 6.521596 11.607199 27 6 0 -0.110354 7.050899 12.833838 28 6 0 0.222764 8.373318 13.143677 29 6 0 0.915610 9.154606 12.215031 30 6 0 1.269301 8.614595 10.990476 31 6 0 -0.146564 8.926235 14.413888 32 1 0 4.420053 5.514104 0.479337 33 1 0 5.925482 8.891629 2.398541 34 1 0 0.837035 6.467196 4.690624 35 1 0 -0.579585 10.399882 4.437297 36 1 0 3.644153 8.421696 6.691005 37 1 0 0.575985 4.668838 9.384840 38 1 0 -0.017358 5.494960 11.384274 39 1 0 -0.647578 6.444886 13.553969 40 1 0 1.173615 10.179478 12.455466 41 1 0 1.805898 9.213405 10.265671 42 1 0 5.276788 8.258761 4.810330 43 1 0 5.594746 6.525099 5.018724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243152 0.000000 3 F 5.953478 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129849 4.312245 0.981520 0.000000 6 N 7.596575 7.046605 4.060063 4.796843 4.075065 7 N 5.585006 6.060422 4.040084 2.739640 1.910062 8 N 5.634137 6.207248 2.976551 2.938640 2.485440 9 N 2.562897 5.663129 5.330225 4.203931 5.167917 10 N 9.352401 11.782848 12.260393 11.749228 12.726658 11 C 6.836853 6.576195 4.511506 4.002035 3.132335 12 C 6.901033 6.797423 3.013337 4.231653 3.727854 13 C 4.671956 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911289 2.959898 1.379209 1.913936 15 C 3.718796 3.692600 2.416279 2.485772 2.959131 16 C 3.616255 2.337382 3.602184 2.807889 3.191627 17 C 4.736456 1.344537 3.988220 4.126593 4.399241 18 C 5.665585 2.402249 3.558983 5.044647 5.344055 19 C 5.851963 3.582187 2.340037 4.856492 5.126545 20 C 5.129612 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743845 5.045220 4.666399 2.908898 3.875517 23 C 1.715031 6.072724 7.061668 4.514348 5.441289 24 C 2.543270 6.206726 6.654326 4.946137 5.920545 25 C 3.989323 7.224254 7.701197 6.400717 7.377529 26 C 4.705945 8.070594 9.034678 7.372545 8.335848 27 C 6.079798 9.156804 10.074789 8.703151 9.672938 28 C 6.767746 9.481633 9.963872 9.170439 10.148175 29 C 6.299427 8.779859 8.778474 8.418297 9.386521 30 C 4.984027 7.641364 7.569150 7.034646 8.002330 31 C 8.197326 10.738513 11.218646 10.596530 11.574141 32 H 7.351808 6.869607 5.485843 4.583910 3.632899 33 H 7.406734 7.254384 2.735853 4.923136 4.572846 34 H 3.017683 2.587305 4.481237 2.440353 2.839837 35 H 6.313059 2.662673 4.490376 6.026129 6.370775 36 H 3.734069 5.618585 3.033865 3.327350 4.060819 37 H 2.444776 6.687321 8.098556 5.282319 6.154101 38 H 4.431794 8.054475 9.373159 7.234161 8.165294 39 H 6.775813 9.898900 11.087527 9.497671 10.454934 40 H 7.123166 9.272877 8.919012 9.030477 9.980811 41 H 4.918316 7.248935 6.647732 6.580810 7.521119 42 H 5.268355 6.497234 2.224436 3.351889 3.512468 43 H 4.667087 6.968246 3.799081 2.601765 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149635 0.000000 10 N 15.700086 14.237176 13.664701 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603333 13 C 3.608974 2.433222 1.453643 4.891514 12.322260 14 C 4.483402 2.890711 2.442641 3.774997 11.368308 15 C 4.966188 3.797460 3.315753 3.605312 10.973535 16 C 5.589394 4.292454 4.233199 4.026362 11.131520 17 C 6.173281 5.240929 5.159066 4.839111 11.392849 18 C 6.439098 5.905145 5.525943 5.125012 11.274136 19 C 5.693686 5.403458 4.756963 5.071825 11.464002 20 C 4.805056 4.318276 3.555082 4.523863 11.465648 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247057 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860399 25 C 10.641959 8.983433 8.579006 2.458567 5.385952 26 C 11.818002 10.044657 9.751691 3.743064 4.826412 27 C 13.053037 11.344689 10.983423 4.878415 3.505829 28 C 13.233964 11.694337 11.182575 5.072164 2.591219 29 C 12.203709 10.805767 10.184399 4.219818 3.506383 30 C 10.876508 9.433839 8.845785 2.835659 4.827577 31 C 14.593096 13.098940 12.550478 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197466 33 H 2.149049 3.226985 2.129020 7.346409 14.521544 34 H 5.902278 4.281495 4.497593 4.105164 11.208095 35 H 7.472415 6.986921 6.609104 5.580773 11.050894 36 H 6.048108 4.897398 4.045267 2.565998 9.703489 37 H 10.040380 8.016915 8.055384 3.346183 7.734631 38 H 11.857685 9.960251 9.809186 4.102894 5.626936 39 H 13.960910 12.182276 11.890208 5.843237 3.488146 40 H 12.523117 11.279116 10.552428 4.848434 3.489157 41 H 10.101781 8.806672 8.111391 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953967 12.122435 43 H 4.151282 2.777998 2.083207 5.076890 12.376320 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722387 4.145094 2.695377 1.567214 0.000000 16 C 5.119112 5.058557 3.898470 2.589745 1.478807 17 C 5.840237 5.742629 4.984929 3.820047 2.449963 18 C 6.404633 5.876227 5.301486 4.368021 2.816774 19 C 5.879502 4.964885 4.502340 3.883116 2.436574 20 C 4.945182 3.923187 3.175611 2.672040 1.469111 21 C 5.501304 4.801014 2.594304 1.467668 1.580074 22 C 6.623488 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397952 6.064490 4.789599 4.902267 24 C 8.809126 8.383293 6.024073 4.833443 4.741534 25 C 10.211660 9.655735 7.300487 6.185180 5.973815 26 C 11.292597 10.882779 8.498281 7.339367 7.182939 27 C 12.585344 12.073093 9.696014 8.585195 8.356603 28 C 12.903629 12.176256 9.858057 8.844192 8.509090 29 C 11.978361 11.100997 8.854014 7.920748 7.523674 30 C 10.614373 9.797956 7.527563 6.552803 6.198320 31 C 14.300184 13.511612 11.214424 10.236632 9.864609 32 H 1.080583 3.137030 4.464561 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054569 4.431673 34 H 5.195887 5.483391 4.174777 2.766821 2.218763 35 H 7.461604 6.923776 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002116 5.728811 5.881810 38 H 11.217757 11.003843 8.617468 7.404306 7.351757 39 H 13.433024 13.014272 10.619995 9.482267 9.289093 40 H 12.408875 11.374631 9.222739 8.393190 7.925116 41 H 9.943200 8.982209 6.796791 5.918969 5.502727 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659906 2.647775 22 C 3.118967 4.178463 4.709150 4.631645 3.880467 23 C 4.785137 5.668900 6.416716 6.694773 6.158036 24 C 4.863320 5.629850 6.078385 6.235086 5.775627 25 C 6.109155 6.701998 6.964766 7.140304 6.829944 26 C 7.157709 7.722969 8.095727 8.395595 8.120356 27 C 8.362828 8.826852 9.067002 9.361595 9.176830 28 C 8.660526 9.039423 9.057571 9.244979 9.132627 29 C 7.824163 8.191428 8.068093 8.127069 8.012978 30 C 6.522400 6.990607 6.963820 6.999191 6.783716 31 C 10.020181 10.327453 10.262258 10.451556 10.408360 32 H 5.667116 6.319750 7.009587 6.635764 5.801746 33 H 5.513836 6.104637 5.988973 4.901065 3.914425 34 H 1.081342 2.107931 3.395056 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396281 4.401356 3.723677 2.718979 37 H 5.620592 6.454102 7.289132 7.668448 7.171265 38 H 7.193194 7.819324 8.373712 8.754135 8.428565 39 H 9.210389 9.666820 9.977716 10.339388 10.163866 40 H 8.327875 8.616915 8.316854 8.281092 8.233446 41 H 5.995837 6.453191 6.283421 6.169590 5.937915 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332615 7.343034 9.050654 9.479271 10.912340 33 H 5.011422 6.459033 8.787385 8.609848 9.786636 34 H 2.953469 3.075181 4.323904 4.700241 6.035555 35 H 4.926034 5.369080 6.841646 6.419997 7.126898 36 H 1.084759 2.125342 4.475127 3.907338 4.938961 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475677 6.206994 7.351037 43 H 3.057452 4.072793 6.035225 6.085980 7.359056 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248397 13.644701 12.777359 11.402822 33 H 11.074524 12.194877 12.175697 11.024130 9.776406 34 H 6.941786 8.218892 8.687045 7.990310 6.669806 35 H 8.193549 9.051948 8.975065 8.017448 7.039161 36 H 6.269778 7.328697 7.303781 6.204592 4.915545 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631299 9.739451 9.746844 8.640139 7.374333 43 H 8.484743 9.690234 9.914079 8.977497 7.664026 31 32 33 34 35 31 C 0.000000 32 H 15.055509 0.000000 33 H 13.462522 4.166214 0.000000 34 H 10.077510 5.610824 6.084719 0.000000 35 H 10.094133 8.033223 6.981923 4.187721 0.000000 36 H 8.617831 6.902242 4.883702 3.962513 5.179999 37 H 6.628637 9.736494 9.759992 5.033677 7.658877 38 H 4.579181 11.773218 11.295934 6.817638 8.522609 39 H 2.673493 14.053229 13.177072 8.986850 9.937823 40 H 2.673744 13.256423 11.197345 8.613193 8.210562 41 H 4.593721 10.783830 8.886295 6.289794 6.408448 42 H 11.049280 5.198523 2.576441 4.789096 6.246652 43 H 11.269303 4.796671 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633191 2.243272 0.000000 39 H 8.332287 4.693942 2.450941 0.000000 40 H 6.513245 6.336644 4.950816 4.297747 0.000000 41 H 4.096855 4.789742 4.289799 4.949459 2.475536 42 H 2.495793 7.477381 8.881629 10.716318 8.886692 43 H 3.193496 6.906275 8.548516 10.574660 9.391806 41 42 43 41 H 0.000000 42 H 6.535990 0.000000 43 H 7.008053 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200912 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3195854350 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2506 1751. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001000 0.000000093 -0.000000485 2 9 0.000000655 0.000001949 -0.000000455 3 9 0.000001107 -0.000000204 0.000000755 4 8 -0.000000451 -0.000000029 -0.000000220 5 1 -0.000000426 0.000000040 -0.000000181 6 7 0.000000836 -0.000000215 0.000000480 7 7 0.000000040 -0.000000190 0.000000060 8 7 0.000000399 -0.000000429 0.000000387 9 7 -0.000000305 -0.000000216 -0.000000054 10 7 -0.000000551 -0.000000601 -0.000000306 11 6 0.000000349 0.000000030 0.000000139 12 6 0.000000912 -0.000000512 0.000000553 13 6 0.000000228 -0.000000690 0.000000412 14 6 0.000000004 -0.000000303 0.000000055 15 6 0.000000576 0.000000568 0.000000054 16 6 0.000000351 0.000000888 -0.000000157 17 6 0.000000636 0.000001305 -0.000000210 18 6 0.000001324 0.000001244 0.000000083 19 6 0.000001770 0.000000680 0.000000411 20 6 0.000001234 0.000000337 0.000000292 21 6 0.000000125 -0.000000264 0.000000208 22 6 -0.000000349 -0.000000153 -0.000000095 23 6 -0.000001152 0.000000089 -0.000000564 24 6 -0.000000764 -0.000000113 -0.000000247 25 6 -0.000000714 -0.000000173 -0.000000247 26 6 -0.000001188 -0.000000041 -0.000000590 27 6 -0.000001242 -0.000000257 -0.000000500 28 6 -0.000000638 -0.000000430 -0.000000278 29 6 -0.000000073 -0.000000401 0.000000022 30 6 -0.000000185 -0.000000488 0.000000022 31 6 -0.000000765 -0.000000225 0.000000351 32 1 0.000000162 0.000000270 -0.000000020 33 1 0.000001240 -0.000000714 0.000000839 34 1 -0.000000123 0.000000916 -0.000000416 35 1 0.000001493 0.000001636 0.000000098 36 1 0.000000379 -0.000000565 0.000000392 37 1 -0.000001588 0.000000195 -0.000000792 38 1 -0.000001618 0.000000086 -0.000000741 39 1 -0.000001575 -0.000000052 -0.000000648 40 1 0.000000227 -0.000000610 0.000000366 41 1 0.000000177 -0.000000480 0.000000272 42 1 0.000000603 -0.000000895 0.000000611 43 1 -0.000000125 -0.000001076 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001949 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 0.000000300 RMS 0.000000065 Search for a local minimum. Step number 190 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 5.00D-12 DEPred=-3.41D-12 R=-1.47D+00 Trust test=-1.47D+00 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.04335059D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23296 0.76704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 0.00000 2.86522 R19 2.05067 0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 -0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 0.00000 -0.00000 0.00000 2.96161 R22 2.77349 0.00000 -0.00000 0.00000 -0.00000 2.77349 R23 2.79454 0.00000 -0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 -0.00000 0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 -0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 -0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 -0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 -0.00000 2.12588 A12 1.92612 0.00000 -0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 0.00000 1.96128 A19 1.87404 0.00000 -0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 0.00000 -0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 -0.00000 0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 -0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 0.00000 -0.00000 0.00000 -0.00000 2.13013 A41 2.05395 0.00000 -0.00000 0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11432 A43 2.10718 -0.00000 0.00000 -0.00000 0.00000 2.10718 A44 2.18920 0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 0.00000 -0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 -0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 0.00000 2.07429 A61 2.10877 0.00000 -0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 -0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 -0.00000 0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D5 -0.81310 0.00000 -0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 -0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 -0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 -0.00000 0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 -0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 0.00000 -0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 0.00000 0.00000 -0.00000 -0.00000 -3.02772 D22 1.18529 0.00000 0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 -0.00000 -0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14929 0.00000 0.00000 -0.00000 0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 -0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 0.00000 -0.92431 D37 2.85795 0.00000 0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 -0.00000 0.00000 -0.00000 0.00000 1.54945 D39 -0.03863 0.00000 -0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 0.00000 0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 -0.00000 0.00000 -0.00000 0.00000 0.30108 D49 -0.25974 -0.00000 0.00000 -0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 0.00000 -0.00000 0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 0.00000 -0.00000 -2.56588 D61 2.31373 -0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 0.00000 0.00000 2.92332 D67 -2.84763 -0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 -0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 -0.00000 0.00000 -0.00000 0.00000 2.69313 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09333 -0.00000 0.00000 0.00000 0.00000 -0.09333 D76 3.02133 0.00000 0.00000 0.00000 0.00000 3.02133 D77 1.24514 -0.00000 0.00000 0.00000 0.00000 1.24514 D78 -1.92338 -0.00000 0.00000 0.00000 0.00000 -1.92338 D79 -2.68966 -0.00000 0.00000 0.00000 0.00000 -2.68966 D80 0.42501 -0.00000 0.00000 0.00000 0.00000 0.42501 D81 0.00550 0.00000 -0.00000 -0.00000 -0.00000 0.00550 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14028 -0.00000 -0.00000 0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D85 -3.13929 -0.00000 -0.00001 -0.00000 -0.00001 -3.13930 D86 0.00229 -0.00000 -0.00001 -0.00000 -0.00001 0.00228 D87 0.00175 -0.00000 -0.00001 -0.00000 -0.00001 0.00175 D88 -3.13984 -0.00000 -0.00001 -0.00000 -0.00001 -3.13985 D89 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.906589D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728852 5.277928 7.316787 2 9 0 -1.125666 7.880322 3.771377 3 9 0 3.832370 9.717970 3.954478 4 8 0 3.138744 5.678176 4.877468 5 1 0 3.377162 5.429821 3.958306 6 7 0 5.322734 7.403090 0.970479 7 7 0 4.498318 5.999973 2.520853 8 7 0 4.998405 7.112425 3.111061 9 7 0 2.015990 7.547904 8.471431 10 7 0 -0.444566 9.372467 15.439497 11 6 0 4.713133 6.224591 1.238922 12 6 0 5.480125 7.934852 2.169657 13 6 0 4.933349 7.261392 4.555586 14 6 0 3.529279 6.988482 5.058572 15 6 0 2.380150 8.045001 4.919171 16 6 0 1.043549 7.521097 4.564359 17 6 0 0.089437 8.349169 4.105272 18 6 0 0.282145 9.779902 4.196187 19 6 0 1.557728 10.217353 4.183373 20 6 0 2.589044 9.396521 4.382476 21 6 0 3.037547 7.616460 6.290601 22 6 0 2.288296 6.928975 7.362206 23 6 0 1.086623 5.483346 8.893707 24 6 0 1.331610 6.744128 9.356562 25 6 0 0.942203 7.293464 10.668428 26 6 0 0.248446 6.521599 11.607195 27 6 0 -0.110361 7.050902 12.833834 28 6 0 0.222763 8.373318 13.143677 29 6 0 0.915616 9.154604 12.215033 30 6 0 1.269307 8.614593 10.990479 31 6 0 -0.146566 8.926235 14.413887 32 1 0 4.420052 5.514104 0.479336 33 1 0 5.925479 8.891631 2.398540 34 1 0 0.837036 6.467195 4.690627 35 1 0 -0.579587 10.399880 4.437296 36 1 0 3.644154 8.421696 6.691005 37 1 0 0.575992 4.668836 9.384843 38 1 0 -0.017371 5.494964 11.384268 39 1 0 -0.647591 6.444891 13.553963 40 1 0 1.173626 10.179474 12.455471 41 1 0 1.805910 9.213401 10.265676 42 1 0 5.276788 8.258762 4.810329 43 1 0 5.594747 6.525100 5.018723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243154 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845747 4.925249 4.201543 0.000000 5 H 3.744249 5.129849 4.312245 0.981520 0.000000 6 N 7.596574 7.046605 4.060062 4.796843 4.075065 7 N 5.585005 6.060423 4.040084 2.739640 1.910062 8 N 5.634137 6.207248 2.976551 2.938640 2.485440 9 N 2.562897 5.663127 5.330225 4.203931 5.167917 10 N 9.352401 11.782845 12.260392 11.749228 12.726658 11 C 6.836853 6.576195 4.511506 4.002035 3.132335 12 C 6.901032 6.797422 3.013336 4.231653 3.727854 13 C 4.671955 6.140823 2.758308 2.414702 2.476512 14 C 3.356645 4.911289 2.959898 1.379209 1.913936 15 C 3.718796 3.692600 2.416279 2.485772 2.959132 16 C 3.616257 2.337382 3.602184 2.807889 3.191628 17 C 4.736458 1.344537 3.988220 4.126593 4.399242 18 C 5.665587 2.402249 3.558983 5.044647 5.344055 19 C 5.851965 3.582187 2.340037 4.856492 5.126545 20 C 5.129613 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743845 5.045220 4.666398 2.908898 3.875517 23 C 1.715031 6.072724 7.061668 4.514348 5.441288 24 C 2.543270 6.206725 6.654326 4.946137 5.920545 25 C 3.989323 7.224251 7.701197 6.400717 7.377529 26 C 4.705945 8.070586 9.034677 7.372545 8.335848 27 C 6.079798 9.156796 10.074788 8.703151 9.672938 28 C 6.767746 9.481630 9.963871 9.170439 10.148175 29 C 6.299427 8.779861 8.778475 8.418297 9.386521 30 C 4.984027 7.641367 7.569151 7.034646 8.002330 31 C 8.197327 10.738510 11.218646 10.596530 11.574142 32 H 7.351808 6.869607 5.485843 4.583910 3.632899 33 H 7.406733 7.254383 2.735852 4.923136 4.572846 34 H 3.017683 2.587305 4.481237 2.440353 2.839838 35 H 6.313062 2.662673 4.490376 6.026129 6.370775 36 H 3.734068 5.618585 3.033865 3.327350 4.060819 37 H 2.444776 6.687322 8.098556 5.282319 6.154100 38 H 4.431794 8.054462 9.373157 7.234161 8.165294 39 H 6.775813 9.898889 11.087525 9.497671 10.454934 40 H 7.123167 9.272882 8.919013 9.030477 9.980811 41 H 4.918316 7.248942 6.647733 6.580810 7.521119 42 H 5.268354 6.497234 2.224435 3.351889 3.512467 43 H 4.667085 6.968245 3.799080 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630794 6.149635 0.000000 10 N 15.700086 14.237177 13.664701 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603334 13 C 3.608974 2.433222 1.453643 4.891515 12.322261 14 C 4.483402 2.890711 2.442641 3.774997 11.368308 15 C 4.966188 3.797461 3.315753 3.605311 10.973534 16 C 5.589394 4.292455 4.233199 4.026360 11.131518 17 C 6.173280 5.240930 5.159065 4.839109 11.392847 18 C 6.439096 5.905144 5.525942 5.125012 11.274136 19 C 5.693684 5.403457 4.756962 5.071825 11.464002 20 C 4.805054 4.318276 3.555082 4.523863 11.465648 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247057 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860399 25 C 10.641959 8.983433 8.579007 2.458567 5.385952 26 C 11.818002 10.044657 9.751692 3.743064 4.826412 27 C 13.053037 11.344689 10.983424 4.878416 3.505829 28 C 13.233964 11.694338 11.182575 5.072164 2.591219 29 C 12.203708 10.805767 10.184399 4.219818 3.506383 30 C 10.876507 9.433839 8.845785 2.835659 4.827577 31 C 14.593096 13.098940 12.550479 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197466 33 H 2.149049 3.226985 2.129020 7.346409 14.521544 34 H 5.902278 4.281496 4.497593 4.105161 11.208092 35 H 7.472413 6.986921 6.609104 5.580773 11.050893 36 H 6.048108 4.897398 4.045267 2.565999 9.703490 37 H 10.040380 8.016915 8.055383 3.346183 7.734632 38 H 11.857684 9.960252 9.809187 4.102894 5.626936 39 H 13.960910 12.182276 11.890209 5.843238 3.488146 40 H 12.523117 11.279116 10.552428 4.848434 3.489157 41 H 10.101781 8.806672 8.111390 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953968 12.122436 43 H 4.151282 2.777998 2.083207 5.076891 12.376321 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722387 4.145094 2.695377 1.567214 0.000000 16 C 5.119112 5.058557 3.898470 2.589745 1.478807 17 C 5.840236 5.742628 4.984929 3.820047 2.449963 18 C 6.404632 5.876226 5.301486 4.368021 2.816774 19 C 5.879501 4.964883 4.502340 3.883116 2.436574 20 C 4.945182 3.923186 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397951 6.064490 4.789599 4.902267 24 C 8.809125 8.383293 6.024073 4.833443 4.741534 25 C 10.211660 9.655735 7.300487 6.185180 5.973814 26 C 11.292597 10.882779 8.498282 7.339367 7.182937 27 C 12.585344 12.073093 9.696015 8.585195 8.356600 28 C 12.903629 12.176256 9.858058 8.844192 8.509089 29 C 11.978361 11.100996 8.854014 7.920748 7.523675 30 C 10.614373 9.797956 7.527563 6.552803 6.198321 31 C 14.300184 13.511612 11.214425 10.236632 9.864608 32 H 1.080583 3.137030 4.464561 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054568 4.431672 34 H 5.195888 5.483391 4.174777 2.766820 2.218763 35 H 7.461603 6.923775 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267811 9.315378 7.002115 5.728811 5.881810 38 H 11.217757 11.003844 8.617470 7.404306 7.351753 39 H 13.433024 13.014273 10.619997 9.482267 9.289090 40 H 12.408875 11.374631 9.222738 8.393190 7.925118 41 H 9.943200 8.982209 6.796789 5.918969 5.502729 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659906 2.647775 22 C 3.118967 4.178463 4.709151 4.631645 3.880467 23 C 4.785137 5.668900 6.416718 6.694774 6.158036 24 C 4.863319 5.629849 6.078385 6.235087 5.775627 25 C 6.109153 6.701996 6.964765 7.140304 6.829944 26 C 7.157704 7.722963 8.095722 8.395591 8.120354 27 C 8.362823 8.826847 9.066998 9.361592 9.176828 28 C 8.660523 9.039421 9.057570 9.244979 9.132627 29 C 7.824163 8.191430 8.068096 8.127072 8.012980 30 C 6.522401 6.990610 6.963824 6.999194 6.783718 31 C 10.020179 10.327451 10.262258 10.451556 10.408359 32 H 5.667116 6.319749 7.009586 6.635763 5.801746 33 H 5.513835 6.104636 5.988971 4.901063 3.914423 34 H 1.081342 2.107931 3.395056 3.852323 3.427163 35 H 3.307281 2.182487 1.088618 2.160071 3.324148 36 H 3.478053 4.396281 4.401357 3.723678 2.718979 37 H 5.620593 6.454103 7.289134 7.668450 7.171266 38 H 7.193186 7.819315 8.373704 8.754130 8.428561 39 H 9.210383 9.666812 9.977709 10.339384 10.163863 40 H 8.327877 8.616920 8.316860 8.281097 8.233449 41 H 5.995841 6.453198 6.283429 6.169597 5.937919 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228454 32 H 6.332615 7.343034 9.050654 9.479271 10.912340 33 H 5.011422 6.459033 8.787385 8.609847 9.786635 34 H 2.953468 3.075180 4.323903 4.700239 6.035552 35 H 4.926035 5.369081 6.841649 6.419998 7.126898 36 H 1.084759 2.125342 4.475127 3.907338 4.938962 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475677 6.206994 7.351038 43 H 3.057452 4.072793 6.035224 6.085980 7.359057 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248397 13.644701 12.777359 11.402822 33 H 11.074525 12.194877 12.175697 11.024129 9.776406 34 H 6.941781 8.218887 8.687042 7.990309 6.669806 35 H 8.193544 9.051943 8.975065 8.017452 7.039167 36 H 6.269779 7.328698 7.303782 6.204592 4.915545 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631301 9.739453 9.746844 8.640139 7.374332 43 H 8.484746 9.690237 9.914080 8.977496 7.664025 31 32 33 34 35 31 C 0.000000 32 H 15.055509 0.000000 33 H 13.462522 4.166214 0.000000 34 H 10.077507 5.610825 6.084719 0.000000 35 H 10.094132 8.033221 6.981921 4.187721 0.000000 36 H 8.617832 6.902242 4.883701 3.962512 5.180000 37 H 6.628637 9.736494 9.759991 5.033676 7.658880 38 H 4.579181 11.773217 11.295934 6.817630 8.522600 39 H 2.673493 14.053229 13.177073 8.986843 9.937816 40 H 2.673744 13.256424 11.197344 8.613194 8.210570 41 H 4.593722 10.783830 8.886294 6.289797 6.408459 42 H 11.049281 5.198523 2.576441 4.789096 6.246652 43 H 11.269305 4.796671 3.546155 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633193 2.243272 0.000000 39 H 8.332288 4.693942 2.450941 0.000000 40 H 6.513245 6.336644 4.950816 4.297747 0.000000 41 H 4.096854 4.789742 4.289799 4.949459 2.475536 42 H 2.495793 7.477381 8.881631 10.716321 8.886691 43 H 3.193496 6.906274 8.548521 10.574665 9.391804 41 42 43 41 H 0.000000 42 H 6.535988 0.000000 43 H 7.008050 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200913 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3196214353 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000007 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1949 68. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2093 367. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001040 0.000000104 -0.000000489 2 9 0.000000622 0.000001939 -0.000000467 3 9 0.000001358 -0.000000137 0.000000659 4 8 -0.000000454 -0.000000028 -0.000000211 5 1 -0.000000423 0.000000033 -0.000000206 6 7 0.000000880 -0.000000202 0.000000443 7 7 0.000000031 -0.000000139 0.000000073 8 7 0.000000392 -0.000000456 0.000000350 9 7 -0.000000240 -0.000000231 -0.000000026 10 7 -0.000000622 -0.000000487 -0.000000039 11 6 0.000000330 -0.000000020 0.000000172 12 6 0.000000900 -0.000000500 0.000000614 13 6 0.000000232 -0.000000704 0.000000379 14 6 0.000000016 -0.000000230 0.000000107 15 6 0.000000497 0.000000287 0.000000114 16 6 0.000000353 0.000000884 -0.000000176 17 6 0.000000770 0.000001383 -0.000000206 18 6 0.000001343 0.000001286 0.000000132 19 6 0.000001428 0.000000780 0.000000378 20 6 0.000001180 0.000000274 0.000000398 21 6 0.000000120 -0.000000264 0.000000176 22 6 -0.000000337 -0.000000123 -0.000000125 23 6 -0.000001186 0.000000081 -0.000000576 24 6 -0.000000734 -0.000000123 -0.000000288 25 6 -0.000000718 -0.000000186 -0.000000248 26 6 -0.000001171 -0.000000087 -0.000000466 27 6 -0.000001116 -0.000000067 -0.000000418 28 6 -0.000000679 -0.000000337 -0.000000110 29 6 -0.000000263 -0.000000502 0.000000160 30 6 -0.000000252 -0.000000366 0.000000059 31 6 -0.000000580 -0.000000515 -0.000000312 32 1 0.000000163 0.000000258 -0.000000033 33 1 0.000001249 -0.000000713 0.000000836 34 1 -0.000000108 0.000000972 -0.000000425 35 1 0.000001569 0.000001584 0.000000083 36 1 0.000000375 -0.000000571 0.000000383 37 1 -0.000001603 0.000000195 -0.000000792 38 1 -0.000001557 0.000000060 -0.000000730 39 1 -0.000001499 -0.000000075 -0.000000667 40 1 0.000000177 -0.000000631 0.000000304 41 1 0.000000129 -0.000000465 0.000000229 42 1 0.000000608 -0.000000896 0.000000616 43 1 -0.000000136 -0.000001067 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001939 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 0.000000169 RMS 0.000000028 Search for a local minimum. Step number 191 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -1.32D-11 DEPred=-8.91D-12 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.90117268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70690 0.29310 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 -0.00000 0.00000 -0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 -0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 0.00000 2.77622 R25 2.98591 0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 -0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 0.00000 -0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 0.00000 -0.00000 1.97106 A22 2.00552 0.00000 -0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11432 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 0.00000 0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 -0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 -0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02772 -0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 0.00000 -0.00000 0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 0.00000 0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 0.00000 -0.00000 0.00000 1.19642 D58 -2.07713 -0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31373 0.00000 -0.00000 0.00000 -0.00000 2.31373 D62 -0.03863 0.00000 -0.00000 0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 0.00000 -0.00000 0.00000 0.00000 2.69313 D73 2.76420 0.00000 -0.00000 0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09333 0.00000 -0.00000 -0.00000 -0.00000 -0.09333 D76 3.02133 -0.00000 -0.00000 -0.00000 -0.00000 3.02133 D77 1.24514 0.00000 -0.00000 -0.00000 -0.00000 1.24514 D78 -1.92338 0.00000 -0.00000 -0.00000 -0.00000 -1.92338 D79 -2.68966 0.00000 -0.00000 -0.00000 -0.00000 -2.68966 D80 0.42501 0.00000 -0.00000 -0.00000 -0.00000 0.42501 D81 0.00550 -0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14028 0.00000 0.00000 -0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D86 0.00228 0.00000 0.00000 0.00000 0.00000 0.00229 D87 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D88 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D89 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.103818D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728846 5.277930 7.316785 2 9 0 -1.125666 7.880320 3.771371 3 9 0 3.832369 9.717971 3.954478 4 8 0 3.138744 5.678176 4.877468 5 1 0 3.377162 5.429821 3.958306 6 7 0 5.322738 7.403090 0.970481 7 7 0 4.498320 5.999973 2.520854 8 7 0 4.998406 7.112426 3.111063 9 7 0 2.015988 7.547904 8.471431 10 7 0 -0.444559 9.372466 15.439500 11 6 0 4.713137 6.224591 1.238924 12 6 0 5.480128 7.934851 2.169659 13 6 0 4.933348 7.261393 4.555588 14 6 0 3.529277 6.988483 5.058573 15 6 0 2.380149 8.045001 4.919170 16 6 0 1.043548 7.521097 4.564356 17 6 0 0.089437 8.349168 4.105268 18 6 0 0.282144 9.779901 4.196183 19 6 0 1.557727 10.217353 4.183371 20 6 0 2.589043 9.396521 4.382474 21 6 0 3.037544 7.616461 6.290600 22 6 0 2.288292 6.928976 7.362205 23 6 0 1.086618 5.483348 8.893705 24 6 0 1.331607 6.744129 9.356561 25 6 0 0.942203 7.293464 10.668429 26 6 0 0.248447 6.521598 11.607197 27 6 0 -0.110358 7.050901 12.833837 28 6 0 0.222766 8.373317 13.143679 29 6 0 0.915617 9.154604 12.215034 30 6 0 1.269306 8.614593 10.990479 31 6 0 -0.146561 8.926234 14.413890 32 1 0 4.420056 5.514104 0.479338 33 1 0 5.925482 8.891630 2.398542 34 1 0 0.837035 6.467194 4.690623 35 1 0 -0.579588 10.399879 4.437291 36 1 0 3.644151 8.421697 6.691005 37 1 0 0.575985 4.668839 9.384840 38 1 0 -0.017369 5.494964 11.384270 39 1 0 -0.647586 6.444889 13.553966 40 1 0 1.173626 10.179474 12.455472 41 1 0 1.805908 9.213402 10.265676 42 1 0 5.276786 8.258763 4.810330 43 1 0 5.594746 6.525101 5.018726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243151 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129848 4.312245 0.981520 0.000000 6 N 7.596575 7.046605 4.060063 4.796843 4.075065 7 N 5.585006 6.060421 4.040084 2.739640 1.910062 8 N 5.634137 6.207247 2.976551 2.938640 2.485440 9 N 2.562897 5.663131 5.330225 4.203931 5.167917 10 N 9.352401 11.782854 12.260393 11.749228 12.726658 11 C 6.836853 6.576195 4.511506 4.002035 3.132336 12 C 6.901033 6.797423 3.013337 4.231653 3.727854 13 C 4.671956 6.140823 2.758308 2.414702 2.476513 14 C 3.356646 4.911289 2.959898 1.379209 1.913936 15 C 3.718796 3.692600 2.416279 2.485772 2.959131 16 C 3.616255 2.337382 3.602184 2.807889 3.191627 17 C 4.736456 1.344537 3.988220 4.126593 4.399241 18 C 5.665585 2.402249 3.558983 5.044647 5.344054 19 C 5.851963 3.582187 2.340037 4.856492 5.126545 20 C 5.129612 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743845 5.045221 4.666398 2.908898 3.875517 23 C 1.715031 6.072724 7.061668 4.514348 5.441289 24 C 2.543270 6.206728 6.654326 4.946137 5.920545 25 C 3.989323 7.224257 7.701197 6.400717 7.377529 26 C 4.705945 8.070594 9.034678 7.372545 8.335848 27 C 6.079799 9.156805 10.074789 8.703151 9.672938 28 C 6.767746 9.481638 9.963872 9.170439 10.148175 29 C 6.299427 8.779868 8.778475 8.418297 9.386520 30 C 4.984027 7.641372 7.569151 7.034646 8.002330 31 C 8.197326 10.738519 11.218647 10.596530 11.574141 32 H 7.351808 6.869607 5.485843 4.583910 3.632899 33 H 7.406734 7.254384 2.735853 4.923136 4.572846 34 H 3.017682 2.587305 4.481237 2.440353 2.839837 35 H 6.313060 2.662673 4.490376 6.026129 6.370775 36 H 3.734069 5.618585 3.033864 3.327350 4.060819 37 H 2.444776 6.687322 8.098556 5.282319 6.154101 38 H 4.431794 8.054470 9.373158 7.234161 8.165294 39 H 6.775813 9.898898 11.087526 9.497671 10.454934 40 H 7.123166 9.272888 8.919013 9.030476 9.980811 41 H 4.918316 7.248946 6.647733 6.580809 7.521119 42 H 5.268355 6.497234 2.224435 3.351889 3.512468 43 H 4.667087 6.968245 3.799080 2.601765 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149635 0.000000 10 N 15.700085 14.237176 13.664700 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603333 13 C 3.608974 2.433222 1.453643 4.891514 12.322259 14 C 4.483402 2.890711 2.442641 3.774997 11.368307 15 C 4.966188 3.797460 3.315753 3.605313 10.973536 16 C 5.589394 4.292454 4.233199 4.026363 11.131523 17 C 6.173281 5.240929 5.159065 4.839112 11.392854 18 C 6.439098 5.905144 5.525942 5.125014 11.274142 19 C 5.693685 5.403457 4.756962 5.071826 11.464006 20 C 4.805055 4.318276 3.555082 4.523864 11.465651 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247058 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860399 25 C 10.641960 8.983433 8.579006 2.458567 5.385952 26 C 11.818002 10.044657 9.751691 3.743064 4.826412 27 C 13.053037 11.344689 10.983423 4.878416 3.505829 28 C 13.233964 11.694337 11.182574 5.072164 2.591219 29 C 12.203708 10.805766 10.184398 4.219818 3.506383 30 C 10.876508 9.433839 8.845784 2.835659 4.827577 31 C 14.593096 13.098939 12.550477 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197466 33 H 2.149049 3.226985 2.129020 7.346409 14.521543 34 H 5.902278 4.281495 4.497593 4.105164 11.208097 35 H 7.472414 6.986920 6.609104 5.580776 11.050901 36 H 6.048108 4.897398 4.045267 2.565998 9.703488 37 H 10.040380 8.016915 8.055384 3.346183 7.734632 38 H 11.857685 9.960252 9.809187 4.102894 5.626936 39 H 13.960910 12.182276 11.890208 5.843238 3.488146 40 H 12.523117 11.279115 10.552427 4.848434 3.489157 41 H 10.101781 8.806672 8.111389 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953967 12.122433 43 H 4.151282 2.777998 2.083207 5.076890 12.376317 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722387 4.145095 2.695377 1.567214 0.000000 16 C 5.119112 5.058557 3.898470 2.589745 1.478807 17 C 5.840236 5.742629 4.984929 3.820047 2.449963 18 C 6.404632 5.876227 5.301486 4.368021 2.816774 19 C 5.879501 4.964884 4.502340 3.883116 2.436574 20 C 4.945182 3.923187 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397952 6.064490 4.789599 4.902267 24 C 8.809126 8.383293 6.024072 4.833443 4.741535 25 C 10.211660 9.655735 7.300486 6.185180 5.973816 26 C 11.292597 10.882779 8.498281 7.339367 7.182939 27 C 12.585344 12.073093 9.696013 8.585195 8.356603 28 C 12.903629 12.176256 9.858056 8.844191 8.509091 29 C 11.978361 11.100996 8.854012 7.920748 7.523677 30 C 10.614373 9.797955 7.527561 6.552802 6.198323 31 C 14.300184 13.511611 11.214423 10.236631 9.864610 32 H 1.080583 3.137030 4.464561 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054569 4.431673 34 H 5.195887 5.483392 4.174777 2.766820 2.218763 35 H 7.461603 6.923776 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002116 5.728811 5.881810 38 H 11.217758 11.003844 8.617469 7.404306 7.351755 39 H 13.433024 13.014273 10.619996 9.482267 9.289092 40 H 12.408875 11.374630 9.222736 8.393190 7.925119 41 H 9.943200 8.982208 6.796788 5.918969 5.502730 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659906 2.647775 22 C 3.118967 4.178463 4.709151 4.631645 3.880467 23 C 4.785138 5.668900 6.416717 6.694774 6.158036 24 C 4.863321 5.629852 6.078387 6.235088 5.775628 25 C 6.109157 6.702000 6.964769 7.140306 6.829946 26 C 7.157709 7.722968 8.095727 8.395595 8.120356 27 C 8.362828 8.826853 9.067004 9.361596 9.176831 28 C 8.660528 9.039427 9.057576 9.244983 9.132629 29 C 7.824167 8.191435 8.068101 8.127076 8.012982 30 C 6.522405 6.990614 6.963827 6.999196 6.783719 31 C 10.020184 10.327458 10.262264 10.451560 10.408362 32 H 5.667116 6.319749 7.009585 6.635763 5.801745 33 H 5.513836 6.104637 5.988973 4.901065 3.914425 34 H 1.081342 2.107931 3.395056 3.852323 3.427163 35 H 3.307281 2.182487 1.088618 2.160071 3.324148 36 H 3.478053 4.396281 4.401357 3.723677 2.718979 37 H 5.620593 6.454103 7.289134 7.668449 7.171266 38 H 7.193191 7.819321 8.373709 8.754133 8.428563 39 H 9.210388 9.666819 9.977715 10.339388 10.163865 40 H 8.327881 8.616925 8.316865 8.281100 8.233450 41 H 5.995843 6.453201 6.283432 6.169598 5.937920 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332615 7.343034 9.050654 9.479271 10.912340 33 H 5.011422 6.459033 8.787385 8.609848 9.786635 34 H 2.953469 3.075181 4.323904 4.700242 6.035557 35 H 4.926035 5.369081 6.841648 6.420000 7.126902 36 H 1.084759 2.125342 4.475127 3.907337 4.938961 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475677 6.206994 7.351036 43 H 3.057452 4.072793 6.035225 6.085979 7.359055 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248398 13.644702 12.777359 11.402822 33 H 11.074525 12.194876 12.175696 11.024129 9.776405 34 H 6.941786 8.218892 8.687047 7.990313 6.669810 35 H 8.193549 9.051950 8.975072 8.017458 7.039171 36 H 6.269778 7.328697 7.303781 6.204591 4.915544 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631299 9.739451 9.746842 8.640137 7.374330 43 H 8.484743 9.690234 9.914077 8.977493 7.664022 31 32 33 34 35 31 C 0.000000 32 H 15.055509 0.000000 33 H 13.462521 4.166214 0.000000 34 H 10.077512 5.610824 6.084720 0.000000 35 H 10.094140 8.033221 6.981923 4.187721 0.000000 36 H 8.617830 6.902242 4.883702 3.962513 5.180000 37 H 6.628637 9.736495 9.759992 5.033677 7.658879 38 H 4.579181 11.773218 11.295934 6.817635 8.522606 39 H 2.673493 14.053230 13.177072 8.986848 9.937823 40 H 2.673744 13.256424 11.197343 8.613198 8.210576 41 H 4.593721 10.783830 8.886294 6.289800 6.408462 42 H 11.049279 5.198523 2.576441 4.789095 6.246652 43 H 11.269301 4.796671 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633192 2.243272 0.000000 39 H 8.332287 4.693942 2.450941 0.000000 40 H 6.513244 6.336644 4.950816 4.297747 0.000000 41 H 4.096853 4.789742 4.289799 4.949459 2.475536 42 H 2.495793 7.477381 8.881630 10.716318 8.886689 43 H 3.193496 6.906274 8.548519 10.574661 9.391801 41 42 43 41 H 0.000000 42 H 6.535987 0.000000 43 H 7.008048 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200911 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3195271050 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000004 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2166 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2527 1373. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 1 cycles NFock= 1 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000896 0.000000034 -0.000000444 2 9 0.000000538 0.000001946 -0.000000391 3 9 0.000001539 -0.000000104 0.000000525 4 8 -0.000000495 0.000000013 -0.000000210 5 1 -0.000000425 0.000000036 -0.000000235 6 7 0.000000718 -0.000000118 0.000000409 7 7 0.000000158 -0.000000171 0.000000106 8 7 0.000000460 -0.000000502 0.000000348 9 7 -0.000000454 -0.000000187 -0.000000108 10 7 -0.000000766 -0.000000467 -0.000000149 11 6 0.000000242 0.000000003 0.000000173 12 6 0.000000910 -0.000000519 0.000000632 13 6 0.000000279 -0.000000747 0.000000353 14 6 0.000000017 -0.000000223 0.000000153 15 6 0.000000467 0.000000117 0.000000104 16 6 0.000000344 0.000000898 -0.000000210 17 6 0.000000880 0.000001464 -0.000000178 18 6 0.000001367 0.000001255 0.000000183 19 6 0.000001294 0.000000887 0.000000345 20 6 0.000001048 0.000000215 0.000000495 21 6 0.000000162 -0.000000283 0.000000123 22 6 -0.000000284 -0.000000108 -0.000000070 23 6 -0.000001093 0.000000054 -0.000000524 24 6 -0.000000748 -0.000000077 -0.000000324 25 6 -0.000000699 -0.000000205 -0.000000222 26 6 -0.000001209 -0.000000068 -0.000000508 27 6 -0.000001229 -0.000000140 -0.000000510 28 6 -0.000000683 -0.000000344 -0.000000164 29 6 -0.000000175 -0.000000470 0.000000094 30 6 -0.000000139 -0.000000409 0.000000095 31 6 -0.000000542 -0.000000452 -0.000000081 32 1 0.000000141 0.000000268 -0.000000039 33 1 0.000001249 -0.000000709 0.000000829 34 1 -0.000000110 0.000001000 -0.000000408 35 1 0.000001615 0.000001562 0.000000092 36 1 0.000000389 -0.000000581 0.000000377 37 1 -0.000001577 0.000000186 -0.000000784 38 1 -0.000001585 0.000000083 -0.000000741 39 1 -0.000001566 -0.000000055 -0.000000676 40 1 0.000000199 -0.000000628 0.000000326 41 1 0.000000179 -0.000000490 0.000000261 42 1 0.000000620 -0.000000896 0.000000622 43 1 -0.000000136 -0.000001068 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001946 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 0.000000634 RMS 0.000000143 Search for a local minimum. Step number 192 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 8.64D-12 DEPred=-1.10D-12 R=-7.83D+00 Trust test=-7.83D+00 RLast= 9.81D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-5.07401651D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36606 0.63394 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 3.29539 0.00000 -0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 -0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18735 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 -0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15127 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10300 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 -0.00000 0.00000 0.00000 2.05395 A42 2.11432 0.00000 -0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 -0.00001 -0.00001 2.14695 A47 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 -0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 -0.00000 -0.00000 -0.00000 0.00933 D2 3.12548 0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00001 0.00001 -0.81309 D6 1.73458 0.00000 0.00000 0.00001 0.00001 1.73459 D7 2.95564 -0.00000 0.00000 0.00001 0.00001 2.95565 D8 -0.00823 0.00000 -0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 -0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 0.00000 -0.00000 -0.00000 0.00972 D20 -0.87137 -0.00000 -0.00000 -0.00001 -0.00001 -0.87138 D21 -3.02772 0.00000 -0.00000 -0.00001 -0.00001 -3.02773 D22 1.18529 -0.00000 -0.00000 -0.00001 -0.00001 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00001 -0.00001 2.25164 D24 0.09529 -0.00000 -0.00000 -0.00001 -0.00001 0.09529 D25 -1.97488 -0.00000 -0.00000 -0.00000 -0.00001 -1.97488 D26 -0.00793 -0.00000 -0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 -0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 -0.00000 -0.00000 -1.35165 D32 -2.66014 0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 -0.00000 -0.00000 -3.01954 D34 0.76272 -0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00001 0.00001 -0.03862 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56381 D41 2.45077 -0.00000 0.00000 0.00001 0.00001 2.45078 D42 -0.07442 -0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 -0.00001 -0.00001 0.10017 D44 2.67303 0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 -0.00000 -0.00001 -0.00001 -2.36109 D46 0.21177 -0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89627 D51 2.31863 -0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 0.00000 -0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 -0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56587 D61 2.31373 0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 -0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09333 0.00000 0.00000 0.00005 0.00005 -0.09328 D76 3.02133 0.00000 0.00000 0.00005 0.00005 3.02138 D77 1.24514 0.00000 0.00000 0.00005 0.00005 1.24519 D78 -1.92338 0.00000 0.00000 0.00005 0.00005 -1.92333 D79 -2.68966 -0.00000 0.00000 0.00004 0.00005 -2.68961 D80 0.42501 0.00000 0.00000 0.00004 0.00004 0.42505 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13558 -0.00000 -0.00000 -0.00001 -0.00001 -3.13558 D83 3.14028 0.00000 -0.00000 0.00000 0.00000 3.14029 D84 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D85 -3.13930 -0.00000 -0.00000 0.00001 0.00001 -3.13929 D86 0.00229 -0.00000 -0.00000 0.00001 0.00001 0.00229 D87 0.00175 -0.00000 -0.00000 0.00001 0.00001 0.00176 D88 -3.13985 0.00000 -0.00000 0.00001 0.00001 -3.13984 D89 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D91 0.00021 0.00000 -0.00000 0.00000 0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000215 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-8.162705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728928 5.277897 7.316811 2 9 0 -1.125668 7.880369 3.771472 3 9 0 3.832393 9.717964 3.954485 4 8 0 3.138743 5.678168 4.877454 5 1 0 3.377151 5.429817 3.958289 6 7 0 5.322686 7.403094 0.970448 7 7 0 4.498292 5.999967 2.520825 8 7 0 4.998390 7.112415 3.111033 9 7 0 2.016013 7.547892 8.471431 10 7 0 -0.444673 9.372501 15.439439 11 6 0 4.713087 6.224594 1.238893 12 6 0 5.480098 7.934846 2.169628 13 6 0 4.933358 7.261370 4.555561 14 6 0 3.529293 6.988469 5.058566 15 6 0 2.380174 8.045002 4.919193 16 6 0 1.043560 7.521115 4.564405 17 6 0 0.089448 8.349201 4.105343 18 6 0 0.282173 9.779930 4.196265 19 6 0 1.557761 10.217369 4.183427 20 6 0 2.589072 9.396524 4.382504 21 6 0 3.037589 7.616440 6.290608 22 6 0 2.288340 6.928955 7.362216 23 6 0 1.086685 5.483321 8.893724 24 6 0 1.331642 6.744113 9.356566 25 6 0 0.942209 7.293459 10.668421 26 6 0 0.248467 6.521588 11.607195 27 6 0 -0.110367 7.050901 12.833822 28 6 0 0.222713 8.373333 13.143644 29 6 0 0.915550 9.154624 12.214994 30 6 0 1.269270 8.614602 10.990452 31 6 0 -0.146647 8.926261 14.413841 32 1 0 4.419992 5.514114 0.479306 33 1 0 5.925457 8.891623 2.398510 34 1 0 0.837039 6.467214 4.690671 35 1 0 -0.579546 10.399917 4.437397 36 1 0 3.644211 8.421666 6.691010 37 1 0 0.576064 4.668807 9.384864 38 1 0 -0.017315 5.494941 11.384283 39 1 0 -0.647585 6.444886 13.553955 40 1 0 1.173526 10.179506 12.455416 41 1 0 1.805861 9.213415 10.265644 42 1 0 5.276809 8.258735 4.810306 43 1 0 5.594758 6.525069 5.018681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243186 0.000000 3 F 5.953486 5.290805 0.000000 4 O 2.845744 4.925249 4.201544 0.000000 5 H 3.744248 5.129861 4.312246 0.981520 0.000000 6 N 7.596571 7.046616 4.060058 4.796840 4.075061 7 N 5.585002 6.060441 4.040086 2.739640 1.910060 8 N 5.634129 6.207255 2.976549 2.938638 2.485437 9 N 2.562897 5.663066 5.330221 4.203934 5.167920 10 N 9.352401 11.782685 12.260376 11.749234 12.726662 11 C 6.836851 6.576215 4.511506 4.002033 3.132333 12 C 6.901025 6.797427 3.013329 4.231650 3.727850 13 C 4.671942 6.140826 2.758309 2.414702 2.476510 14 C 3.356641 4.911288 2.959900 1.379209 1.913937 15 C 3.718812 3.692600 2.416279 2.485774 2.959137 16 C 3.616282 2.337382 3.602185 2.807890 3.191638 17 C 4.736489 1.344537 3.988221 4.126593 4.399252 18 C 5.665617 2.402249 3.558983 5.044647 5.344063 19 C 5.851989 3.582188 2.340037 4.856493 5.126551 20 C 5.129629 4.058495 1.353651 3.791211 4.066422 21 C 2.869577 4.873234 3.241232 2.400861 3.215018 22 C 1.743846 5.045203 4.666401 2.908899 3.875519 23 C 1.715030 6.072710 7.061671 4.514347 5.441289 24 C 2.543271 6.206667 6.654324 4.946139 5.920547 25 C 3.989324 7.224159 7.701190 6.400720 7.377532 26 C 4.705945 8.070507 9.034673 7.372548 8.335850 27 C 6.079799 9.156693 10.074781 8.703154 9.672941 28 C 6.767746 9.481496 9.963859 9.170444 10.148178 29 C 6.299428 8.779713 8.778459 8.418303 9.386525 30 C 4.984027 7.641237 7.569138 7.034651 8.002334 31 C 8.197327 10.738361 11.218631 10.596535 11.574145 32 H 7.351809 6.869633 5.485845 4.583909 3.632897 33 H 7.406724 7.254379 2.735838 4.923132 4.572841 34 H 3.017707 2.587305 4.481238 2.440353 2.839850 35 H 6.313095 2.662673 4.490375 6.026129 6.370784 36 H 3.734062 5.618581 3.033871 3.327351 4.060819 37 H 2.444776 6.687315 8.098561 5.282318 6.154100 38 H 4.431794 8.054415 9.373157 7.234162 8.165295 39 H 6.775813 9.898796 11.087519 9.497674 10.454936 40 H 7.123167 9.272713 8.918993 9.030483 9.980816 41 H 4.918317 7.248803 6.647717 6.580816 7.521124 42 H 5.268342 6.497233 2.224436 3.351889 3.512465 43 H 4.667063 6.968248 3.799081 2.601768 2.691058 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184438 1.354984 0.000000 9 N 8.198769 6.630799 6.149641 0.000000 10 N 15.700086 14.237186 13.664718 7.611656 0.000000 11 C 1.353712 1.319069 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339656 7.201552 14.603344 13 C 3.608974 2.433222 1.453643 4.891527 12.322293 14 C 4.483401 2.890713 2.442641 3.774999 11.368313 15 C 4.966187 3.797467 3.315753 3.605292 10.973495 16 C 5.589398 4.292468 4.233203 4.026318 11.131435 17 C 6.173287 5.240945 5.159070 4.839057 11.392724 18 C 6.439100 5.905157 5.525945 5.124963 11.274009 19 C 5.693684 5.403466 4.756963 5.071793 11.463915 20 C 4.805053 4.318282 3.555082 4.523844 11.465601 21 C 5.794074 4.354067 3.769414 2.409213 9.945401 22 C 7.091316 5.402404 5.044857 1.299078 8.870277 23 C 9.187358 7.247056 7.169024 2.303136 7.766413 24 C 9.310728 7.570256 7.251715 1.377638 6.860399 25 C 10.641958 8.983438 8.579014 2.458567 5.385952 26 C 11.818000 10.044660 9.751697 3.743064 4.826412 27 C 13.053036 11.344694 10.983433 4.878416 3.505828 28 C 13.233964 11.694346 11.182589 5.072164 2.591219 29 C 12.203709 10.805776 10.184415 4.219818 3.506383 30 C 10.876508 9.433847 8.845798 2.835659 4.827577 31 C 14.593096 13.098949 12.550494 6.472189 1.157498 32 H 2.150424 2.099996 3.132906 8.590078 16.197460 33 H 2.149049 3.226985 2.129019 7.346410 14.521557 34 H 5.902284 4.281509 4.497598 4.105118 11.208011 35 H 7.472418 6.986933 6.609106 5.580718 11.050734 36 H 6.048107 4.897399 4.045266 2.566010 9.703508 37 H 10.040376 8.016913 8.055380 3.346183 7.734631 38 H 11.857682 9.960253 9.809189 4.102893 5.626935 39 H 13.960908 12.182280 11.890217 5.843238 3.488145 40 H 12.523118 11.279127 10.552447 4.848434 3.489157 41 H 10.101782 8.806682 8.111406 2.457098 5.644321 42 H 3.934303 3.309055 2.068598 4.953981 12.122471 43 H 4.151282 2.777995 2.083207 5.076915 12.376380 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481911 2.538734 0.000000 14 C 4.071213 3.612096 1.516208 0.000000 15 C 4.722391 4.145090 2.695376 1.567214 0.000000 16 C 5.119123 5.058557 3.898470 2.589744 1.478807 17 C 5.840251 5.742629 4.984930 3.820047 2.449963 18 C 6.404643 5.876224 5.301486 4.368021 2.816773 19 C 5.879508 4.964879 4.502340 3.883118 2.436574 20 C 4.945186 3.923181 3.175611 2.672041 1.469110 21 C 5.501305 4.801011 2.594302 1.467668 1.580075 22 C 6.623489 6.177548 3.870908 2.617309 2.687443 23 C 8.502747 8.397948 6.064488 4.789597 4.902267 24 C 8.809125 8.383293 6.024082 4.833444 4.741520 25 C 10.211659 9.655739 7.300504 6.185183 5.973791 26 C 11.292595 10.882781 8.498295 7.339368 7.182919 27 C 12.585343 12.073097 9.696033 8.585198 8.356577 28 C 12.903629 12.176264 9.858084 8.844196 8.509056 29 C 11.978362 11.101006 8.854044 7.920754 7.523636 30 C 10.614373 9.797963 7.527590 6.552807 6.198285 31 C 14.300184 13.511621 11.214455 10.236637 9.864572 32 H 1.080583 3.137030 4.464560 4.892514 5.502622 33 H 3.150809 1.079886 2.880079 4.054565 4.431663 34 H 5.195900 5.483393 4.174777 2.766819 2.218762 35 H 7.461616 6.923773 6.344805 5.376466 3.812833 36 H 5.974546 4.904118 2.751060 2.175347 2.208846 37 H 9.267809 9.315374 7.002111 5.728808 5.881813 38 H 11.217755 11.003843 8.617475 7.404306 7.351745 39 H 13.433022 13.014276 10.620013 9.482269 9.289070 40 H 12.408876 11.374643 9.222774 8.393197 7.925072 41 H 9.943201 8.982218 6.796821 5.918975 5.502687 42 H 4.148554 2.668223 1.085169 2.174632 2.906549 43 H 3.892869 3.180837 1.092735 2.117186 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724303 2.345947 1.333050 0.000000 21 C 2.639132 3.742172 4.081578 3.659908 2.647777 22 C 3.118954 4.178449 4.709141 4.631642 3.880466 23 C 4.785130 5.668892 6.416713 6.694775 6.158038 24 C 4.863284 5.629803 6.078345 6.235062 5.775613 25 C 6.109101 6.701923 6.964696 7.140259 6.829919 26 C 7.157662 7.722903 8.095666 8.395556 8.120335 27 C 8.362769 8.826768 9.066922 9.361543 9.176801 28 C 8.660451 9.039316 9.057464 9.244907 9.132588 29 C 7.824082 8.191312 8.067973 8.126987 8.012933 30 C 6.522327 6.990504 6.963715 6.999119 6.783676 31 C 10.020101 10.327335 10.262139 10.451475 10.408315 32 H 5.667131 6.319769 7.009602 6.635773 5.801752 33 H 5.513828 6.104629 5.988961 4.901051 3.914412 34 H 1.081343 2.107931 3.395055 3.852324 3.427162 35 H 3.307280 2.182487 1.088618 2.160071 3.324147 36 H 3.478050 4.396279 4.401356 3.723680 2.718983 37 H 5.620591 6.454102 7.289137 7.668456 7.171270 38 H 7.193162 7.819281 8.373675 8.754114 8.428553 39 H 9.210335 9.666742 9.977642 10.339341 10.163840 40 H 8.327785 8.616784 8.316715 8.280994 8.233392 41 H 5.995758 6.453080 6.283305 6.169509 5.937869 42 H 4.304061 5.235825 5.257134 4.249769 2.949831 43 H 4.681012 5.871122 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890043 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864173 3.588304 2.539099 1.474585 0.000000 26 C 6.102786 4.727248 3.023827 2.507611 1.399414 27 C 7.283070 5.975545 4.406201 3.776879 2.419858 28 C 7.447182 6.306977 5.211568 4.269197 2.794733 29 C 6.478225 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484392 1.398604 31 C 8.822805 7.722940 6.621679 5.702906 4.228454 32 H 6.332618 7.343035 9.050653 9.479269 10.912337 33 H 5.011417 6.459029 8.787380 8.609848 9.786639 34 H 2.953463 3.075164 4.323890 4.700200 6.035498 35 H 4.926033 5.369070 6.841644 6.419951 7.126814 36 H 1.084759 2.125344 4.475127 3.907345 4.938973 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852779 2.724305 2.737107 2.160512 39 H 8.228563 6.869615 5.064588 4.650264 3.402033 40 H 6.931731 6.144069 5.894688 4.629233 3.402371 41 H 4.457398 3.725781 4.038933 2.673717 2.143445 42 H 2.760062 4.148675 6.475675 6.207004 7.351055 43 H 3.057450 4.072797 6.035223 6.085999 7.359089 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926715 13.248393 13.644697 12.777355 11.402818 33 H 11.074527 12.194882 12.175706 11.024141 9.776415 34 H 6.941735 8.218831 8.686970 7.990230 6.669734 35 H 8.193476 9.051850 8.974933 8.017299 7.039035 36 H 6.269788 7.328709 7.303798 6.204612 4.915564 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397453 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631314 9.739472 9.746873 8.640173 7.374362 43 H 8.484771 9.690272 9.914130 8.977553 7.664075 31 32 33 34 35 31 C 0.000000 32 H 15.055504 0.000000 33 H 13.462534 4.166214 0.000000 34 H 10.077430 5.610842 6.084715 0.000000 35 H 10.093984 8.033239 6.981910 4.187722 0.000000 36 H 8.617849 6.902243 4.883697 3.962507 5.179998 37 H 6.628637 9.736493 9.759986 5.033670 7.658883 38 H 4.579181 11.773215 11.295933 6.817601 8.522565 39 H 2.673493 14.053224 13.177077 8.986792 9.937734 40 H 2.673744 13.256419 11.197359 8.613107 8.210389 41 H 4.593721 10.783827 8.886305 6.289719 6.408309 42 H 11.049314 5.198523 2.576442 4.789094 6.246648 43 H 11.269360 4.796669 3.546158 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545658 0.000000 38 H 6.633197 2.243273 0.000000 39 H 8.332298 4.693942 2.450941 0.000000 40 H 6.513268 6.336644 4.950816 4.297746 0.000000 41 H 4.096878 4.789743 4.289799 4.949459 2.475536 42 H 2.495790 7.477377 8.881637 10.716337 8.886731 43 H 3.193493 6.906269 8.548533 10.574695 9.391870 41 42 43 41 H 0.000000 42 H 6.536024 0.000000 43 H 7.008107 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200933 0.0637574 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3209733105 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000031 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3149 1099. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001015 0.000000229 -0.000000503 2 9 0.000000693 0.000001994 -0.000000491 3 9 0.000001480 -0.000000153 0.000000634 4 8 -0.000000505 -0.000000112 -0.000000066 5 1 -0.000000459 0.000000122 -0.000000269 6 7 0.000000864 -0.000000329 0.000000716 7 7 -0.000000078 -0.000000235 0.000000085 8 7 0.000000511 -0.000000568 0.000000396 9 7 -0.000000144 -0.000000197 0.000000082 10 7 -0.000000718 -0.000000223 0.000000559 11 6 0.000000434 0.000000123 -0.000000048 12 6 0.000000843 -0.000000254 0.000000366 13 6 0.000000293 -0.000000697 0.000000346 14 6 0.000000345 -0.000000013 0.000000167 15 6 0.000000283 -0.000000040 0.000000263 16 6 0.000000444 0.000000817 -0.000000246 17 6 0.000000636 0.000001382 -0.000000170 18 6 0.000001262 0.000001433 0.000000085 19 6 0.000001419 0.000000664 0.000000454 20 6 0.000001228 0.000000342 0.000000430 21 6 -0.000000036 -0.000000151 -0.000000051 22 6 -0.000000388 -0.000000212 -0.000000189 23 6 -0.000001364 0.000000002 -0.000000485 24 6 -0.000000687 -0.000000154 -0.000000352 25 6 -0.000000748 -0.000000262 -0.000000276 26 6 -0.000001243 -0.000000132 -0.000000384 27 6 -0.000001198 -0.000000313 -0.000000538 28 6 -0.000000592 -0.000000224 -0.000000163 29 6 -0.000000162 -0.000000507 0.000000020 30 6 -0.000000212 -0.000000181 0.000000095 31 6 -0.000000543 -0.000000766 -0.000000768 32 1 0.000000148 0.000000217 0.000000030 33 1 0.000001296 -0.000000764 0.000000844 34 1 -0.000000115 0.000000995 -0.000000403 35 1 0.000001546 0.000001515 0.000000045 36 1 0.000000371 -0.000000573 0.000000388 37 1 -0.000001569 0.000000225 -0.000000782 38 1 -0.000001559 0.000000106 -0.000000726 39 1 -0.000001526 -0.000000069 -0.000000658 40 1 0.000000225 -0.000000608 0.000000331 41 1 0.000000142 -0.000000504 0.000000278 42 1 0.000000638 -0.000000893 0.000000616 43 1 -0.000000238 -0.000001033 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001994 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 0.000000703 RMS 0.000000077 Search for a local minimum. Step number 193 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -3.18D-12 DEPred=-8.16D-11 R= 3.90D-02 Trust test= 3.90D-02 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-7.75635982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.34378 0.17567 0.48055 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18735 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 -0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 -0.00000 2.51910 R32 2.79165 0.00000 -0.00000 0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15127 -0.00000 -0.00000 0.00000 -0.00000 2.15126 A28 1.94635 0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10300 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 -0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 0.00000 3.14186 D1 0.00933 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 -0.00000 0.00000 3.13974 D5 -0.81309 -0.00000 -0.00001 -0.00000 -0.00001 -0.81310 D6 1.73459 -0.00000 -0.00001 -0.00000 -0.00001 1.73458 D7 2.95565 -0.00000 -0.00001 -0.00000 -0.00001 2.95564 D8 -0.00823 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00972 0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87138 0.00000 0.00000 0.00000 0.00001 -0.87137 D21 -3.02773 -0.00000 0.00000 0.00000 0.00001 -3.02773 D22 1.18529 -0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25164 D24 0.09529 -0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35165 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01954 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85794 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00000 -0.00000 -0.00001 -0.03862 D40 -2.56381 -0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45078 -0.00000 -0.00000 -0.00000 -0.00001 2.45077 D42 -0.07442 -0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10017 0.00000 0.00001 -0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 0.00000 2.67303 D45 -2.36109 0.00000 0.00001 -0.00000 0.00001 -2.36108 D46 0.21177 -0.00000 0.00000 -0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 -0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 -0.00000 0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89627 -0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 -0.00000 0.00000 -0.00000 -2.56587 D61 2.31372 -0.00000 0.00000 -0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 0.00000 -0.00000 3.13344 D64 -0.20372 -0.00000 -0.00000 0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84763 D68 0.47167 0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09328 -0.00000 -0.00003 0.00000 -0.00003 -0.09332 D76 3.02138 -0.00000 -0.00003 0.00000 -0.00003 3.02135 D77 1.24519 -0.00000 -0.00003 0.00000 -0.00003 1.24516 D78 -1.92333 -0.00000 -0.00003 0.00000 -0.00003 -1.92336 D79 -2.68961 -0.00000 -0.00003 -0.00000 -0.00003 -2.68964 D80 0.42505 -0.00000 -0.00003 0.00000 -0.00003 0.42502 D81 0.00549 0.00000 0.00000 -0.00000 0.00000 0.00549 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13929 0.00000 -0.00000 -0.00000 -0.00001 -3.13930 D86 0.00229 -0.00000 -0.00001 -0.00000 -0.00001 0.00229 D87 0.00176 -0.00000 -0.00001 0.00000 -0.00001 0.00175 D88 -3.13984 -0.00000 -0.00001 0.00000 -0.00001 -3.13985 D89 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D91 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D93 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D94 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 0.00000 -0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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 0.000124 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.884584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728879 5.277917 7.316796 2 9 0 -1.125666 7.880338 3.771413 3 9 0 3.832378 9.717968 3.954479 4 8 0 3.138745 5.678173 4.877463 5 1 0 3.377158 5.429820 3.958299 6 7 0 5.322716 7.403092 0.970467 7 7 0 4.498308 5.999972 2.520842 8 7 0 4.998400 7.112422 3.111050 9 7 0 2.016000 7.547899 8.471432 10 7 0 -0.444607 9.372481 15.439475 11 6 0 4.713115 6.224593 1.238911 12 6 0 5.480116 7.934850 2.169646 13 6 0 4.933352 7.261384 4.555576 14 6 0 3.529284 6.988477 5.058570 15 6 0 2.380160 8.045001 4.919180 16 6 0 1.043553 7.521103 4.564376 17 6 0 0.089441 8.349180 4.105299 18 6 0 0.282155 9.779911 4.196218 19 6 0 1.557740 10.217358 4.183395 20 6 0 2.589054 9.396522 4.382487 21 6 0 3.037563 7.616453 6.290603 22 6 0 2.288313 6.928967 7.362210 23 6 0 1.086645 5.483337 8.893713 24 6 0 1.331622 6.744122 9.356563 25 6 0 0.942206 7.293462 10.668426 26 6 0 0.248453 6.521595 11.607195 27 6 0 -0.110364 7.050903 12.833829 28 6 0 0.222744 8.373324 13.143664 29 6 0 0.915593 9.154611 12.215019 30 6 0 1.269295 8.614596 10.990470 31 6 0 -0.146597 8.926246 14.413869 32 1 0 4.420028 5.514109 0.479325 33 1 0 5.925472 8.891628 2.398529 34 1 0 0.837038 6.467201 4.690642 35 1 0 -0.579572 10.399892 4.437336 36 1 0 3.644175 8.421685 6.691007 37 1 0 0.576017 4.668826 9.384850 38 1 0 -0.017351 5.494956 11.384273 39 1 0 -0.647591 6.444890 13.553959 40 1 0 1.173591 10.179486 12.455451 41 1 0 1.805894 9.213406 10.265665 42 1 0 5.276796 8.258753 4.810320 43 1 0 5.594752 6.525089 5.018707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243163 0.000000 3 F 5.953481 5.290803 0.000000 4 O 2.845746 4.925250 4.201544 0.000000 5 H 3.744249 5.129853 4.312245 0.981520 0.000000 6 N 7.596574 7.046609 4.060060 4.796842 4.075064 7 N 5.585004 6.060428 4.040083 2.739640 1.910061 8 N 5.634135 6.207251 2.976550 2.938639 2.485439 9 N 2.562897 5.663105 5.330224 4.203932 5.167918 10 N 9.352401 11.782784 12.260386 11.749230 12.726659 11 C 6.836852 6.576202 4.511505 4.002034 3.132335 12 C 6.901031 6.797425 3.013334 4.231652 3.727853 13 C 4.671951 6.140824 2.758308 2.414702 2.476512 14 C 3.356644 4.911289 2.959899 1.379209 1.913936 15 C 3.718801 3.692600 2.416279 2.485773 2.959133 16 C 3.616265 2.337382 3.602184 2.807889 3.191630 17 C 4.736467 1.344537 3.988220 4.126593 4.399245 18 C 5.665595 2.402249 3.558983 5.044647 5.344057 19 C 5.851972 3.582187 2.340037 4.856492 5.126547 20 C 5.129618 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873236 3.241230 2.400861 3.215016 22 C 1.743846 5.045213 4.666400 2.908898 3.875517 23 C 1.715031 6.072717 7.061669 4.514348 5.441289 24 C 2.543270 6.206703 6.654326 4.946138 5.920546 25 C 3.989323 7.224217 7.701194 6.400718 7.377530 26 C 4.705945 8.070555 9.034676 7.372546 8.335849 27 C 6.079798 9.156756 10.074785 8.703152 9.672939 28 C 6.767746 9.481579 9.963867 9.170441 10.148176 29 C 6.299427 8.779806 8.778469 8.418299 9.386522 30 C 4.984027 7.641319 7.569147 7.034648 8.002331 31 C 8.197326 10.738453 11.218640 10.596532 11.574143 32 H 7.351808 6.869615 5.485842 4.583909 3.632898 33 H 7.406731 7.254383 2.735848 4.923135 4.572845 34 H 3.017691 2.587305 4.481237 2.440353 2.839841 35 H 6.313071 2.662673 4.490376 6.026129 6.370778 36 H 3.734066 5.618583 3.033868 3.327350 4.060819 37 H 2.444776 6.687317 8.098558 5.282319 6.154101 38 H 4.431794 8.054443 9.373157 7.234162 8.165294 39 H 6.775813 9.898852 11.087523 9.497672 10.454935 40 H 7.123167 9.272820 8.919006 9.030479 9.980813 41 H 4.918316 7.248892 6.647728 6.580812 7.521121 42 H 5.268351 6.497234 2.224436 3.351889 3.512467 43 H 4.667079 6.968247 3.799081 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630796 6.149638 0.000000 10 N 15.700086 14.237180 13.664708 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201551 14.603338 13 C 3.608974 2.433222 1.453643 4.891519 12.322273 14 C 4.483402 2.890711 2.442641 3.774998 11.368310 15 C 4.966187 3.797462 3.315753 3.605304 10.973519 16 C 5.589395 4.292458 4.233200 4.026345 11.131487 17 C 6.173283 5.240934 5.159067 4.839090 11.392800 18 C 6.439099 5.905148 5.525944 5.124993 11.274085 19 C 5.693685 5.403460 4.756963 5.071812 11.463967 20 C 4.805054 4.318277 3.555082 4.523856 11.465630 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187360 7.247057 7.169026 2.303136 7.766413 24 C 9.310730 7.570254 7.251713 1.377638 6.860399 25 C 10.641959 8.983435 8.579010 2.458567 5.385952 26 C 11.818002 10.044658 9.751694 3.743064 4.826412 27 C 13.053036 11.344691 10.983428 4.878416 3.505829 28 C 13.233964 11.694340 11.182581 5.072164 2.591219 29 C 12.203709 10.805770 10.184405 4.219818 3.506383 30 C 10.876508 9.433842 8.845790 2.835659 4.827577 31 C 14.593096 13.098943 12.550484 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197463 33 H 2.149049 3.226985 2.129020 7.346410 14.521550 34 H 5.902280 4.281499 4.497594 4.105147 11.208063 35 H 7.472416 6.986925 6.609105 5.580751 11.050830 36 H 6.048108 4.897399 4.045267 2.566003 9.703496 37 H 10.040379 8.016914 8.055383 3.346183 7.734631 38 H 11.857684 9.960253 9.809188 4.102894 5.626935 39 H 13.960909 12.182278 11.890212 5.843238 3.488146 40 H 12.523117 11.279119 10.552434 4.848434 3.489157 41 H 10.101781 8.806676 8.111396 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953973 12.122449 43 H 4.151282 2.777997 2.083207 5.076900 12.376344 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722387 4.145093 2.695377 1.567214 0.000000 16 C 5.119115 5.058557 3.898470 2.589745 1.478807 17 C 5.840241 5.742630 4.984930 3.820047 2.449963 18 C 6.404636 5.876227 5.301486 4.368021 2.816774 19 C 5.879503 4.964883 4.502340 3.883117 2.436574 20 C 4.945183 3.923185 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870908 2.617309 2.687445 23 C 8.502749 8.397951 6.064490 4.789599 4.902266 24 C 8.809125 8.383294 6.024077 4.833443 4.741528 25 C 10.211659 9.655737 7.300494 6.185182 5.973806 26 C 11.292596 10.882780 8.498288 7.339368 7.182930 27 C 12.585343 12.073095 9.696022 8.585196 8.356591 28 C 12.903629 12.176259 9.858068 8.844193 8.509077 29 C 11.978361 11.101000 8.854025 7.920750 7.523660 30 C 10.614373 9.797959 7.527573 6.552804 6.198308 31 C 14.300183 13.511616 11.214436 10.236634 9.864594 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054568 4.431670 34 H 5.195891 5.483392 4.174777 2.766820 2.218762 35 H 7.461608 6.923776 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267811 9.315378 7.002115 5.728810 5.881811 38 H 11.217757 11.003844 8.617473 7.404306 7.351750 39 H 13.433023 13.014275 10.620004 9.482268 9.289082 40 H 12.408875 11.374635 9.222751 8.393192 7.925101 41 H 9.943200 8.982212 6.796801 5.918971 5.502714 42 H 4.148554 2.668222 1.085169 2.174632 2.906551 43 H 3.892870 3.180836 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639134 3.742174 4.081578 3.659906 2.647776 22 C 3.118962 4.178457 4.709146 4.631643 3.880466 23 C 4.785134 5.668895 6.416713 6.694773 6.158036 24 C 4.863306 5.629831 6.078368 6.235076 5.775621 25 C 6.109134 6.701968 6.964738 7.140285 6.829934 26 C 7.157688 7.722939 8.095699 8.395576 8.120346 27 C 8.362803 8.826816 9.066967 9.361572 9.176817 28 C 8.660497 9.039380 9.057528 9.244950 9.132612 29 C 7.824134 8.191386 8.068049 8.127039 8.012962 30 C 6.522374 6.990570 6.963782 6.999165 6.783702 31 C 10.020150 10.327407 10.262211 10.451523 10.408342 32 H 5.667120 6.319755 7.009591 6.635766 5.801747 33 H 5.513834 6.104636 5.988971 4.901061 3.914421 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478052 4.396280 4.401356 3.723678 2.718980 37 H 5.620591 6.454100 7.289132 7.668450 7.171266 38 H 7.193177 7.819301 8.373690 8.754121 8.428557 39 H 9.210364 9.666784 9.977681 10.339365 10.163853 40 H 8.327844 8.616869 8.316805 8.281058 8.233427 41 H 5.995811 6.453155 6.283383 6.169563 5.937901 42 H 4.304063 5.235826 5.257136 4.249771 2.949833 43 H 4.681011 5.871121 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343034 9.050653 9.479270 10.912338 33 H 5.011421 6.459032 8.787384 8.609848 9.786638 34 H 2.953467 3.075175 4.323898 4.700226 6.035534 35 H 4.926033 5.369075 6.841643 6.419978 7.126864 36 H 1.084759 2.125343 4.475127 3.907341 4.938966 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725780 4.038933 2.673717 2.143445 42 H 2.760064 4.148675 6.475677 6.206998 7.351045 43 H 3.057451 4.072795 6.035225 6.085988 7.359069 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926716 13.248395 13.644699 12.777357 11.402820 33 H 11.074527 12.194880 12.175701 11.024134 9.776410 34 H 6.941764 8.218867 8.687016 7.990281 6.669781 35 H 8.193515 9.051905 8.975012 8.017393 7.039116 36 H 6.269782 7.328702 7.303788 6.204599 4.915552 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631306 9.739461 9.746855 8.640152 7.374343 43 H 8.484756 9.690251 9.914099 8.977517 7.664043 31 32 33 34 35 31 C 0.000000 32 H 15.055506 0.000000 33 H 13.462527 4.166214 0.000000 34 H 10.077479 5.610829 6.084718 0.000000 35 H 10.094073 8.033227 6.981920 4.187721 0.000000 36 H 8.617838 6.902242 4.883701 3.962511 5.179998 37 H 6.628637 9.736494 9.759991 5.033674 7.658877 38 H 4.579181 11.773216 11.295935 6.817620 8.522583 39 H 2.673493 14.053227 13.177075 8.986824 9.937780 40 H 2.673744 13.256421 11.197350 8.613164 8.210501 41 H 4.593721 10.783828 8.886299 6.289770 6.408402 42 H 11.049293 5.198523 2.576441 4.789095 6.246650 43 H 11.269326 4.796671 3.546155 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633194 2.243272 0.000000 39 H 8.332292 4.693942 2.450941 0.000000 40 H 6.513253 6.336644 4.950816 4.297747 0.000000 41 H 4.096862 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477380 8.881634 10.716327 8.886706 43 H 3.193495 6.906274 8.548527 10.574677 9.391828 41 42 43 41 H 0.000000 42 H 6.536001 0.000000 43 H 7.008071 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200921 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3201635160 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000016 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3045 3002. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2245 200. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000967 0.000000072 -0.000000460 2 9 0.000000748 0.000001988 -0.000000410 3 9 0.000001215 -0.000000204 0.000000694 4 8 -0.000000486 -0.000000067 -0.000000209 5 1 -0.000000447 0.000000070 -0.000000191 6 7 0.000000825 -0.000000176 0.000000379 7 7 0.000000126 -0.000000027 0.000000133 8 7 0.000000409 -0.000000572 0.000000323 9 7 -0.000000364 -0.000000165 -0.000000047 10 7 -0.000000703 -0.000000414 0.000000066 11 6 0.000000295 -0.000000029 0.000000166 12 6 0.000000856 -0.000000517 0.000000724 13 6 0.000000287 -0.000000699 0.000000276 14 6 0.000000129 -0.000000223 0.000000117 15 6 0.000000612 0.000000365 0.000000055 16 6 0.000000326 0.000000874 -0.000000228 17 6 0.000000476 0.000001388 -0.000000228 18 6 0.000001377 0.000001245 0.000000122 19 6 0.000001657 0.000000704 0.000000449 20 6 0.000001165 0.000000397 0.000000294 21 6 0.000000109 -0.000000231 0.000000151 22 6 -0.000000346 -0.000000171 -0.000000071 23 6 -0.000001172 0.000000062 -0.000000547 24 6 -0.000000710 -0.000000147 -0.000000330 25 6 -0.000000703 -0.000000206 -0.000000260 26 6 -0.000001176 -0.000000117 -0.000000422 27 6 -0.000001109 -0.000000042 -0.000000413 28 6 -0.000000705 -0.000000285 -0.000000066 29 6 -0.000000315 -0.000000531 0.000000168 30 6 -0.000000234 -0.000000306 0.000000072 31 6 -0.000000497 -0.000000623 -0.000000497 32 1 0.000000142 0.000000258 -0.000000044 33 1 0.000001272 -0.000000704 0.000000826 34 1 -0.000000125 0.000000885 -0.000000400 35 1 0.000001522 0.000001589 0.000000104 36 1 0.000000378 -0.000000565 0.000000396 37 1 -0.000001571 0.000000203 -0.000000791 38 1 -0.000001524 0.000000049 -0.000000720 39 1 -0.000001491 -0.000000081 -0.000000673 40 1 0.000000154 -0.000000616 0.000000281 41 1 0.000000126 -0.000000471 0.000000227 42 1 0.000000609 -0.000000904 0.000000627 43 1 -0.000000170 -0.000001055 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001988 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 0.000000266 RMS 0.000000077 Search for a local minimum. Step number 194 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -7.73D-12 DEPred=-2.88D-11 R= 2.68D-01 Trust test= 2.68D-01 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.42709687D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26513 0.73487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 -0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 -0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73351 0.00000 -0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 0.00000 0.00000 2.08083 A30 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 0.00000 2.09987 A34 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 0.00000 2.05395 A42 2.11432 0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 -0.00000 0.00000 0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 0.00000 2.02652 A46 2.14695 0.00000 -0.00000 0.00000 0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00001 -0.00001 -0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00001 -0.00000 1.73458 D7 2.95564 -0.00000 0.00001 -0.00001 -0.00000 2.95564 D8 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 -0.00000 0.00001 0.00000 -0.87137 D21 -3.02773 0.00000 -0.00000 0.00001 0.00000 -3.02772 D22 1.18529 0.00000 -0.00000 0.00000 0.00000 1.18529 D23 2.25164 -0.00000 -0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 -0.00000 0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 -0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 0.00000 0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 0.00000 -0.00000 -0.00000 -0.03862 D40 -2.56382 -0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 0.00000 0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 0.00000 0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 -0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07712 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56587 0.00000 0.00000 -0.00000 0.00000 -2.56587 D61 2.31372 0.00000 -0.00000 0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 0.00000 0.00000 -0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 0.00000 0.00000 2.92332 D67 -2.84763 -0.00000 -0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 -0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 -0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09332 0.00000 0.00002 -0.00003 -0.00001 -0.09332 D76 3.02135 0.00000 0.00002 -0.00003 -0.00001 3.02135 D77 1.24516 0.00000 0.00002 -0.00003 -0.00001 1.24515 D78 -1.92336 0.00000 0.00002 -0.00003 -0.00001 -1.92337 D79 -2.68964 0.00000 0.00002 -0.00003 -0.00001 -2.68965 D80 0.42502 0.00000 0.00002 -0.00003 -0.00001 0.42502 D81 0.00549 -0.00000 -0.00000 0.00000 0.00000 0.00549 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14029 D84 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13930 0.00000 0.00000 0.00002 0.00002 -3.13928 D86 0.00229 0.00000 0.00000 0.00001 0.00002 0.00231 D87 0.00175 0.00000 0.00000 0.00002 0.00002 0.00177 D88 -3.13985 0.00000 0.00001 0.00002 0.00002 -3.13983 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14106 D93 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 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 0.000011 0.000004 NO Predicted change in Energy=-1.013302D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728866 5.277920 7.316791 2 9 0 -1.125665 7.880345 3.771405 3 9 0 3.832382 9.717967 3.954481 4 8 0 3.138742 5.678172 4.877463 5 1 0 3.377154 5.429820 3.958299 6 7 0 5.322721 7.403090 0.970470 7 7 0 4.498307 5.999971 2.520843 8 7 0 4.998401 7.112419 3.111053 9 7 0 2.015998 7.547898 8.471432 10 7 0 -0.444601 9.372479 15.439478 11 6 0 4.713117 6.224592 1.238913 12 6 0 5.480121 7.934846 2.169650 13 6 0 4.933352 7.261382 4.555579 14 6 0 3.529283 6.988477 5.058570 15 6 0 2.380160 8.045001 4.919177 16 6 0 1.043553 7.521106 4.564370 17 6 0 0.089443 8.349185 4.105294 18 6 0 0.282158 9.779916 4.196216 19 6 0 1.557744 10.217361 4.183396 20 6 0 2.589057 9.396522 4.382487 21 6 0 3.037560 7.616452 6.290603 22 6 0 2.288307 6.928968 7.362208 23 6 0 1.086634 5.483340 8.893709 24 6 0 1.331618 6.744123 9.356562 25 6 0 0.942205 7.293462 10.668426 26 6 0 0.248470 6.521589 11.607203 27 6 0 -0.110346 7.050896 12.833838 28 6 0 0.222747 8.373323 13.143666 29 6 0 0.915578 9.154616 12.215013 30 6 0 1.269279 8.614601 10.990463 31 6 0 -0.146592 8.926244 14.413871 32 1 0 4.420029 5.514109 0.479326 33 1 0 5.925480 8.891623 2.398533 34 1 0 0.837036 6.467203 4.690634 35 1 0 -0.579568 10.399898 4.437335 36 1 0 3.644172 8.421684 6.691008 37 1 0 0.576002 4.668831 9.384845 38 1 0 -0.017320 5.494945 11.384288 39 1 0 -0.647558 6.444878 13.553975 40 1 0 1.173564 10.179495 12.455439 41 1 0 1.805865 9.213415 10.265653 42 1 0 5.276797 8.258749 4.810323 43 1 0 5.594749 6.525085 5.018710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243160 0.000000 3 F 5.953480 5.290803 0.000000 4 O 2.845747 4.925251 4.201544 0.000000 5 H 3.744249 5.129852 4.312245 0.981520 0.000000 6 N 7.596574 7.046609 4.060061 4.796843 4.075064 7 N 5.585004 6.060426 4.040083 2.739640 1.910061 8 N 5.634136 6.207251 2.976550 2.938639 2.485440 9 N 2.562897 5.663110 5.330225 4.203932 5.167917 10 N 9.352401 11.782793 12.260387 11.749230 12.726658 11 C 6.836852 6.576200 4.511504 4.002034 3.132335 12 C 6.901032 6.797426 3.013335 4.231653 3.727854 13 C 4.671953 6.140825 2.758309 2.414702 2.476512 14 C 3.356645 4.911289 2.959899 1.379210 1.913936 15 C 3.718800 3.692600 2.416279 2.485772 2.959131 16 C 3.616263 2.337382 3.602184 2.807890 3.191629 17 C 4.736464 1.344537 3.988220 4.126594 4.399244 18 C 5.665591 2.402249 3.558983 5.044647 5.344057 19 C 5.851968 3.582187 2.340037 4.856492 5.126546 20 C 5.129616 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873236 3.241230 2.400860 3.215016 22 C 1.743846 5.045214 4.666400 2.908898 3.875517 23 C 1.715031 6.072718 7.061669 4.514348 5.441288 24 C 2.543270 6.206708 6.654326 4.946138 5.920545 25 C 3.989323 7.224224 7.701195 6.400718 7.377530 26 C 4.705945 8.070576 9.034679 7.372545 8.335848 27 C 6.079799 9.156776 10.074788 8.703151 9.672938 28 C 6.767746 9.481588 9.963868 9.170440 10.148175 29 C 6.299427 8.779803 8.778468 8.418299 9.386522 30 C 4.984027 7.641314 7.569145 7.034648 8.002331 31 C 8.197326 10.738462 11.218641 10.596531 11.574142 32 H 7.351808 6.869613 5.485841 4.583909 3.632898 33 H 7.406732 7.254385 2.735851 4.923136 4.572846 34 H 3.017691 2.587305 4.481237 2.440354 2.839838 35 H 6.313065 2.662673 4.490376 6.026129 6.370777 36 H 3.734067 5.618582 3.033867 3.327350 4.060819 37 H 2.444776 6.687316 8.098558 5.282319 6.154101 38 H 4.431794 8.054474 9.373162 7.234161 8.165293 39 H 6.775813 9.898879 11.087527 9.497671 10.454934 40 H 7.123167 9.272809 8.919003 9.030479 9.980812 41 H 4.918316 7.248875 6.647724 6.580812 7.521120 42 H 5.268353 6.497234 2.224436 3.351889 3.512468 43 H 4.667082 6.968247 3.799081 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630795 6.149637 0.000000 10 N 15.700085 14.237179 13.664707 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432669 12 C 1.321201 2.197963 1.339657 7.201551 14.603337 13 C 3.608974 2.433222 1.453643 4.891518 12.322271 14 C 4.483402 2.890711 2.442641 3.774998 11.368309 15 C 4.966187 3.797460 3.315752 3.605307 10.973522 16 C 5.589394 4.292455 4.233199 4.026350 11.131493 17 C 6.173283 5.240932 5.159068 4.839094 11.392807 18 C 6.439101 5.905147 5.525945 5.124995 11.274090 19 C 5.693687 5.403459 4.756964 5.071813 11.463969 20 C 4.805055 4.318276 3.555082 4.523857 11.465632 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247057 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251713 1.377638 6.860399 25 C 10.641959 8.983434 8.579009 2.458567 5.385952 26 C 11.818002 10.044657 9.751692 3.743064 4.826412 27 C 13.053037 11.344690 10.983426 4.878416 3.505829 28 C 13.233964 11.694339 11.182580 5.072164 2.591219 29 C 12.203709 10.805769 10.184405 4.219818 3.506383 30 C 10.876507 9.433841 8.845790 2.835659 4.827577 31 C 14.593095 13.098942 12.550483 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590077 16.197462 33 H 2.149049 3.226985 2.129020 7.346411 14.521549 34 H 5.902277 4.281495 4.497593 4.105153 11.208071 35 H 7.472418 6.986924 6.609106 5.580753 11.050835 36 H 6.048108 4.897399 4.045268 2.566001 9.703494 37 H 10.040379 8.016915 8.055384 3.346183 7.734631 38 H 11.857684 9.960251 9.809185 4.102894 5.626935 39 H 13.960910 12.182276 11.890210 5.843237 3.488146 40 H 12.523117 11.279119 10.552435 4.848434 3.489157 41 H 10.101781 8.806676 8.111398 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953972 12.122447 43 H 4.151282 2.777998 2.083207 5.076898 12.376340 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722386 4.145093 2.695377 1.567214 0.000000 16 C 5.119112 5.058557 3.898470 2.589745 1.478807 17 C 5.840240 5.742631 4.984930 3.820048 2.449963 18 C 6.404636 5.876229 5.301487 4.368021 2.816773 19 C 5.879503 4.964886 4.502340 3.883116 2.436574 20 C 4.945182 3.923187 3.175611 2.672040 1.469111 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870908 2.617309 2.687446 23 C 8.502749 8.397951 6.064491 4.789599 4.902267 24 C 8.809125 8.383294 6.024076 4.833443 4.741530 25 C 10.211659 9.655737 7.300492 6.185181 5.973808 26 C 11.292596 10.882779 8.498284 7.339367 7.182936 27 C 12.585343 12.073094 9.696018 8.585195 8.356597 28 C 12.903628 12.176259 9.858066 8.844193 8.509080 29 C 11.978360 11.101001 8.854026 7.920750 7.523660 30 C 10.614372 9.797959 7.527574 6.552804 6.198307 31 C 14.300183 13.511615 11.214434 10.236633 9.864597 32 H 1.080583 3.137030 4.464561 4.892512 5.502614 33 H 3.150809 1.079886 2.880078 4.054569 4.431672 34 H 5.195887 5.483391 4.174777 2.766821 2.218763 35 H 7.461608 6.923778 6.344805 5.376466 3.812833 36 H 5.974546 4.904121 2.751063 2.175347 2.208846 37 H 9.267811 9.315379 7.002116 5.728811 5.881810 38 H 11.217757 11.003843 8.617467 7.404306 7.351759 39 H 13.433023 13.014273 10.619998 9.482267 9.289090 40 H 12.408874 11.374636 9.222754 8.393192 7.925098 41 H 9.943199 8.982214 6.796805 5.918972 5.502709 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639134 3.742174 4.081576 3.659905 2.647775 22 C 3.118964 4.178458 4.709145 4.631641 3.880466 23 C 4.785135 5.668895 6.416712 6.694771 6.158036 24 C 4.863310 5.629835 6.078370 6.235076 5.775622 25 C 6.109140 6.701974 6.964741 7.140287 6.829936 26 C 7.157701 7.722955 8.095713 8.395585 8.120353 27 C 8.362815 8.826831 9.066980 9.361580 9.176823 28 C 8.660503 9.039387 9.057532 9.244952 9.132614 29 C 7.824133 8.191383 8.068043 8.127034 8.012960 30 C 6.522373 6.990565 6.963774 6.999158 6.783699 31 C 10.020156 10.327413 10.262215 10.451525 10.408344 32 H 5.667117 6.319753 7.009590 6.635766 5.801746 33 H 5.513835 6.104638 5.988974 4.901065 3.914424 34 H 1.081342 2.107931 3.395056 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396279 4.401353 3.723675 2.718979 37 H 5.620591 6.454099 7.289129 7.668447 7.171265 38 H 7.193196 7.819325 8.373712 8.754136 8.428567 39 H 9.210380 9.666804 9.977700 10.339378 10.163861 40 H 8.327839 8.616860 8.316792 8.281047 8.233422 41 H 5.995803 6.453140 6.283364 6.169548 5.937892 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871122 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332615 7.343033 9.050653 9.479269 10.912338 33 H 5.011422 6.459033 8.787385 8.609849 9.786638 34 H 2.953469 3.075178 4.323902 4.700232 6.035541 35 H 4.926031 5.369073 6.841640 6.419978 7.126867 36 H 1.084759 2.125343 4.475127 3.907339 4.938964 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148675 6.475678 6.206998 7.351043 43 H 3.057452 4.072795 6.035226 6.085986 7.359066 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926717 13.248396 13.644699 12.777356 11.402819 33 H 11.074526 12.194879 12.175701 11.024135 9.776411 34 H 6.941779 8.218881 8.687024 7.990283 6.669782 35 H 8.193530 9.051920 8.975016 8.017385 7.039105 36 H 6.269780 7.328699 7.303786 6.204599 4.915552 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631302 9.739456 9.746853 8.640152 7.374344 43 H 8.484748 9.690243 9.914096 8.977519 7.664046 31 32 33 34 35 31 C 0.000000 32 H 15.055506 0.000000 33 H 13.462526 4.166214 0.000000 34 H 10.077487 5.610824 6.084719 0.000000 35 H 10.094078 8.033227 6.981924 4.187721 0.000000 36 H 8.617836 6.902242 4.883702 3.962512 5.179995 37 H 6.628637 9.736493 9.759992 5.033676 7.658872 38 H 4.579181 11.773217 11.295933 6.817640 8.522608 39 H 2.673493 14.053228 13.177074 8.986841 9.937802 40 H 2.673744 13.256419 11.197352 8.613162 8.210484 41 H 4.593721 10.783826 8.886301 6.289765 6.408379 42 H 11.049291 5.198523 2.576441 4.789096 6.246651 43 H 11.269322 4.796671 3.546154 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633191 2.243273 0.000000 39 H 8.332288 4.693942 2.450941 0.000000 40 H 6.513254 6.336644 4.950816 4.297747 0.000000 41 H 4.096864 4.789742 4.289799 4.949459 2.475536 42 H 2.495794 7.477381 8.881628 10.716322 8.886708 43 H 3.193496 6.906275 8.548515 10.574667 9.391833 41 42 43 41 H 0.000000 42 H 6.536006 0.000000 43 H 7.008078 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200919 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3200941695 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2686. 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 3.22D-15 for 63. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1162 218. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000993 0.000000133 -0.000000513 2 9 0.000000549 0.000001918 -0.000000497 3 9 0.000001407 -0.000000102 0.000000632 4 8 -0.000000466 0.000000031 -0.000000150 5 1 -0.000000405 0.000000043 -0.000000244 6 7 0.000000851 -0.000000212 0.000000535 7 7 0.000000015 -0.000000221 0.000000064 8 7 0.000000403 -0.000000427 0.000000404 9 7 -0.000000283 -0.000000229 -0.000000110 10 7 -0.000000604 -0.000000504 -0.000000088 11 6 0.000000375 0.000000065 0.000000114 12 6 0.000000893 -0.000000500 0.000000465 13 6 0.000000231 -0.000000735 0.000000440 14 6 -0.000000007 -0.000000260 0.000000120 15 6 0.000000441 0.000000267 0.000000111 16 6 0.000000345 0.000000918 -0.000000175 17 6 0.000000923 0.000001361 -0.000000132 18 6 0.000001351 0.000001256 0.000000093 19 6 0.000001486 0.000000788 0.000000369 20 6 0.000001052 0.000000202 0.000000461 21 6 0.000000108 -0.000000221 0.000000076 22 6 -0.000000310 -0.000000138 -0.000000071 23 6 -0.000001185 0.000000043 -0.000000564 24 6 -0.000000720 -0.000000100 -0.000000263 25 6 -0.000000726 -0.000000197 -0.000000239 26 6 -0.000001211 -0.000000078 -0.000000473 27 6 -0.000001134 -0.000000154 -0.000000474 28 6 -0.000000659 -0.000000335 -0.000000146 29 6 -0.000000190 -0.000000504 0.000000092 30 6 -0.000000210 -0.000000338 0.000000078 31 6 -0.000000633 -0.000000456 -0.000000145 32 1 0.000000171 0.000000268 -0.000000009 33 1 0.000001245 -0.000000731 0.000000836 34 1 -0.000000103 0.000001003 -0.000000413 35 1 0.000001543 0.000001598 0.000000083 36 1 0.000000374 -0.000000593 0.000000392 37 1 -0.000001609 0.000000193 -0.000000786 38 1 -0.000001591 0.000000074 -0.000000741 39 1 -0.000001537 -0.000000070 -0.000000666 40 1 0.000000202 -0.000000617 0.000000321 41 1 0.000000140 -0.000000477 0.000000249 42 1 0.000000604 -0.000000899 0.000000610 43 1 -0.000000132 -0.000001062 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 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 0.000000086 RMS 0.000000024 Search for a local minimum. Step number 195 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 7.28D-12 DEPred=-1.01D-11 R=-7.18D-01 Trust test=-7.18D-01 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-9.34253794D-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: 0.77430 0.22570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96160 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 -0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11431 A43 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 -0.00000 0.00000 0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 -0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00000 -3.02773 D22 1.18529 -0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 0.00000 -0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 -0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 0.00000 0.00000 -3.12561 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 -0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 -0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 0.00000 -0.00000 1.54945 D39 -0.03862 0.00000 0.00000 0.00000 0.00000 -0.03862 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 -0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07712 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 -0.00000 0.00000 -0.00000 -2.56587 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13344 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09332 -0.00000 0.00000 0.00001 0.00001 -0.09331 D76 3.02135 -0.00000 0.00000 0.00001 0.00001 3.02135 D77 1.24515 -0.00000 0.00000 0.00001 0.00001 1.24516 D78 -1.92337 -0.00000 0.00000 0.00001 0.00001 -1.92336 D79 -2.68965 -0.00000 0.00000 0.00001 0.00001 -2.68964 D80 0.42502 -0.00000 0.00000 0.00001 0.00001 0.42503 D81 0.00549 0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14029 0.00000 -0.00000 0.00000 -0.00000 3.14029 D84 -0.00079 0.00000 -0.00000 0.00000 0.00000 -0.00079 D85 -3.13928 -0.00000 -0.00000 -0.00000 -0.00001 -3.13929 D86 0.00231 -0.00000 -0.00000 -0.00000 -0.00001 0.00230 D87 0.00177 -0.00000 -0.00000 -0.00000 -0.00001 0.00176 D88 -3.13983 -0.00000 -0.00000 -0.00000 -0.00001 -3.13984 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 -0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000007 0.000004 NO Predicted change in Energy=-5.369747D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728883 5.277914 7.316797 2 9 0 -1.125665 7.880349 3.771419 3 9 0 3.832384 9.717966 3.954483 4 8 0 3.138742 5.678172 4.877462 5 1 0 3.377153 5.429819 3.958297 6 7 0 5.322712 7.403091 0.970465 7 7 0 4.498303 5.999970 2.520840 8 7 0 4.998398 7.112418 3.111049 9 7 0 2.016000 7.547898 8.471431 10 7 0 -0.444616 9.372484 15.439470 11 6 0 4.713109 6.224593 1.238909 12 6 0 5.480115 7.934847 2.169645 13 6 0 4.933353 7.261379 4.555575 14 6 0 3.529285 6.988475 5.058570 15 6 0 2.380162 8.045001 4.919181 16 6 0 1.043555 7.521108 4.564378 17 6 0 0.089444 8.349188 4.105304 18 6 0 0.282162 9.779919 4.196224 19 6 0 1.557748 10.217363 4.183400 20 6 0 2.589060 9.396523 4.382490 21 6 0 3.037566 7.616450 6.290604 22 6 0 2.288315 6.928965 7.362210 23 6 0 1.086648 5.483335 8.893714 24 6 0 1.331624 6.744121 9.356563 25 6 0 0.942206 7.293461 10.668425 26 6 0 0.248467 6.521589 11.607200 27 6 0 -0.110353 7.050898 12.833833 28 6 0 0.222739 8.373325 13.143662 29 6 0 0.915574 9.154617 12.215010 30 6 0 1.269279 8.614601 10.990462 31 6 0 -0.146604 8.926247 14.413865 32 1 0 4.420020 5.514111 0.479322 33 1 0 5.925474 8.891624 2.398528 34 1 0 0.837036 6.467206 4.690644 35 1 0 -0.579564 10.399901 4.437343 36 1 0 3.644180 8.421681 6.691008 37 1 0 0.576021 4.668824 9.384851 38 1 0 -0.017325 5.494946 11.384285 39 1 0 -0.647569 6.444881 13.553968 40 1 0 1.173560 10.179496 12.455437 41 1 0 1.805868 9.213414 10.265653 42 1 0 5.276799 8.258746 4.810320 43 1 0 5.594751 6.525082 5.018704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243170 0.000000 3 F 5.953481 5.290804 0.000000 4 O 2.845745 4.925250 4.201544 0.000000 5 H 3.744248 5.129853 4.312245 0.981520 0.000000 6 N 7.596573 7.046608 4.060060 4.796842 4.075063 7 N 5.585003 6.060429 4.040084 2.739640 1.910061 8 N 5.634133 6.207251 2.976550 2.938639 2.485439 9 N 2.562897 5.663100 5.330223 4.203932 5.167918 10 N 9.352401 11.782772 12.260384 11.749230 12.726659 11 C 6.836851 6.576201 4.511505 4.002034 3.132334 12 C 6.901029 6.797424 3.013333 4.231652 3.727853 13 C 4.671949 6.140825 2.758308 2.414702 2.476512 14 C 3.356644 4.911289 2.959899 1.379209 1.913936 15 C 3.718804 3.692600 2.416279 2.485773 2.959133 16 C 3.616269 2.337382 3.602184 2.807890 3.191630 17 C 4.736473 1.344537 3.988221 4.126593 4.399245 18 C 5.665600 2.402249 3.558983 5.044647 5.344057 19 C 5.851976 3.582187 2.340037 4.856493 5.126547 20 C 5.129620 4.058494 1.353651 3.791211 4.066419 21 C 2.869577 4.873236 3.241229 2.400861 3.215016 22 C 1.743846 5.045213 4.666399 2.908898 3.875517 23 C 1.715031 6.072719 7.061669 4.514347 5.441288 24 C 2.543270 6.206700 6.654325 4.946138 5.920546 25 C 3.989324 7.224211 7.701193 6.400718 7.377530 26 C 4.705945 8.070560 9.034676 7.372546 8.335848 27 C 6.079799 9.156758 10.074785 8.703152 9.672939 28 C 6.767746 9.481569 9.963865 9.170441 10.148176 29 C 6.299428 8.779787 8.778465 8.418299 9.386522 30 C 4.984027 7.641300 7.569143 7.034648 8.002331 31 C 8.197326 10.738442 11.218638 10.596532 11.574142 32 H 7.351808 6.869615 5.485842 4.583909 3.632898 33 H 7.406729 7.254382 2.735848 4.923135 4.572844 34 H 3.017695 2.587305 4.481237 2.440354 2.839841 35 H 6.313077 2.662673 4.490376 6.026129 6.370778 36 H 3.734066 5.618582 3.033866 3.327351 4.060819 37 H 2.444776 6.687320 8.098558 5.282318 6.154100 38 H 4.431794 8.054458 9.373159 7.234161 8.165293 39 H 6.775813 9.898860 11.087524 9.497671 10.454934 40 H 7.123167 9.272793 8.919000 9.030480 9.980813 41 H 4.918317 7.248864 6.647722 6.580813 7.521121 42 H 5.268349 6.497234 2.224436 3.351889 3.512467 43 H 4.667075 6.968247 3.799081 2.601766 2.691059 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630796 6.149638 0.000000 10 N 15.700085 14.237180 13.664709 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831661 15.432669 12 C 1.321201 2.197962 1.339657 7.201551 14.603338 13 C 3.608974 2.433222 1.453643 4.891521 12.322276 14 C 4.483401 2.890712 2.442641 3.774998 11.368310 15 C 4.966186 3.797462 3.315752 3.605303 10.973516 16 C 5.589394 4.292458 4.233200 4.026342 11.131480 17 C 6.173282 5.240934 5.159067 4.839086 11.392790 18 C 6.439098 5.905148 5.525943 5.124989 11.274076 19 C 5.693684 5.403460 4.756963 5.071809 11.463960 20 C 4.805053 4.318277 3.555082 4.523854 11.465626 21 C 5.794074 4.354065 3.769415 2.409212 9.945400 22 C 7.091316 5.402402 5.044857 1.299078 8.870277 23 C 9.187359 7.247056 7.169025 2.303136 7.766413 24 C 9.310729 7.570254 7.251713 1.377638 6.860398 25 C 10.641958 8.983435 8.579010 2.458567 5.385952 26 C 11.818001 10.044658 9.751693 3.743064 4.826412 27 C 13.053036 11.344691 10.983427 4.878416 3.505828 28 C 13.233963 11.694341 11.182581 5.072164 2.591219 29 C 12.203708 10.805771 10.184407 4.219818 3.506383 30 C 10.876507 9.433843 8.845792 2.835659 4.827576 31 C 14.593095 13.098943 12.550485 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590077 16.197461 33 H 2.149049 3.226985 2.129020 7.346410 14.521551 34 H 5.902280 4.281500 4.497595 4.105143 11.208056 35 H 7.472414 6.986925 6.609105 5.580748 11.050818 36 H 6.048108 4.897399 4.045267 2.566004 9.703497 37 H 10.040378 8.016914 8.055382 3.346183 7.734631 38 H 11.857683 9.960251 9.809186 4.102894 5.626935 39 H 13.960909 12.182277 11.890211 5.843237 3.488146 40 H 12.523117 11.279121 10.552438 4.848434 3.489157 41 H 10.101781 8.806677 8.111399 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953974 12.122452 43 H 4.151282 2.777997 2.083207 5.076902 12.376349 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722387 4.145092 2.695377 1.567214 0.000000 16 C 5.119114 5.058557 3.898470 2.589745 1.478807 17 C 5.840240 5.742629 4.984930 3.820047 2.449962 18 C 6.404635 5.876226 5.301486 4.368021 2.816773 19 C 5.879503 4.964882 4.502340 3.883117 2.436574 20 C 4.945182 3.923184 3.175611 2.672040 1.469110 21 C 5.501304 4.801013 2.594304 1.467668 1.580075 22 C 6.623488 6.177549 3.870908 2.617309 2.687445 23 C 8.502748 8.397950 6.064489 4.789598 4.902267 24 C 8.809125 8.383293 6.024077 4.833443 4.741528 25 C 10.211659 9.655737 7.300495 6.185181 5.973804 26 C 11.292596 10.882780 8.498286 7.339367 7.182932 27 C 12.585343 12.073095 9.696022 8.585196 8.356592 28 C 12.903628 12.176260 9.858070 8.844194 8.509075 29 C 11.978360 11.101001 8.854030 7.920751 7.523655 30 C 10.614372 9.797960 7.527577 6.552805 6.198303 31 C 14.300183 13.511616 11.214439 10.236634 9.864591 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054567 4.431669 34 H 5.195891 5.483392 4.174778 2.766820 2.218762 35 H 7.461607 6.923775 6.344805 5.376466 3.812834 36 H 5.974545 4.904119 2.751062 2.175347 2.208846 37 H 9.267810 9.315377 7.002114 5.728810 5.881812 38 H 11.217756 11.003842 8.617469 7.404305 7.351754 39 H 13.433022 13.014274 10.620002 9.482267 9.289084 40 H 12.408875 11.374637 9.222758 8.393193 7.925093 41 H 9.943200 8.982214 6.796808 5.918972 5.502705 42 H 4.148554 2.668223 1.085169 2.174632 2.906552 43 H 3.892870 3.180836 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639134 3.742174 4.081578 3.659907 2.647775 22 C 3.118962 4.178457 4.709146 4.631643 3.880466 23 C 4.785135 5.668897 6.416716 6.694775 6.158037 24 C 4.863304 5.629829 6.078367 6.235075 5.775620 25 C 6.109131 6.701964 6.964734 7.140283 6.829932 26 C 7.157691 7.722943 8.095704 8.395580 8.120348 27 C 8.362804 8.826817 9.066969 9.361573 9.176818 28 C 8.660491 9.039373 9.057521 9.244945 9.132608 29 C 7.824123 8.191370 8.068033 8.127027 8.012955 30 C 6.522364 6.990555 6.963766 6.999153 6.783695 31 C 10.020144 10.327398 10.262202 10.451517 10.408338 32 H 5.667120 6.319755 7.009590 6.635765 5.801746 33 H 5.513833 6.104635 5.988969 4.901060 3.914420 34 H 1.081342 2.107931 3.395055 3.852324 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478051 4.396279 4.401355 3.723677 2.718980 37 H 5.620593 6.454104 7.289135 7.668452 7.171268 38 H 7.193186 7.819313 8.373703 8.754131 8.428563 39 H 9.210368 9.666790 9.977688 10.339370 10.163856 40 H 8.327829 8.616847 8.316781 8.281040 8.233417 41 H 5.995795 6.453131 6.283358 6.169544 5.937889 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332615 7.343033 9.050653 9.479269 10.912337 33 H 5.011420 6.459032 8.787383 8.609848 9.786638 34 H 2.953466 3.075174 4.323899 4.700223 6.035530 35 H 4.926033 5.369075 6.841647 6.419976 7.126860 36 H 1.084759 2.125343 4.475127 3.907341 4.938967 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725781 4.038933 2.673717 2.143445 42 H 2.760064 4.148675 6.475676 6.206999 7.351046 43 H 3.057452 4.072795 6.035224 6.085988 7.359071 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926716 13.248395 13.644698 12.777355 11.402819 33 H 11.074526 12.194879 12.175702 11.024136 9.776411 34 H 6.941766 8.218867 8.687010 7.990271 6.669771 35 H 8.193521 9.051907 8.975003 8.017373 7.039097 36 H 6.269782 7.328702 7.303789 6.204602 4.915555 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631305 9.739460 9.746858 8.640157 7.374348 43 H 8.484754 9.690250 9.914103 8.977526 7.664051 31 32 33 34 35 31 C 0.000000 32 H 15.055505 0.000000 33 H 13.462528 4.166214 0.000000 34 H 10.077473 5.610829 6.084718 0.000000 35 H 10.094062 8.033226 6.981918 4.187721 0.000000 36 H 8.617839 6.902242 4.883700 3.962510 5.179998 37 H 6.628637 9.736493 9.759989 5.033675 7.658881 38 H 4.579181 11.773216 11.295933 6.817628 8.522599 39 H 2.673493 14.053227 13.177074 8.986827 9.937789 40 H 2.673744 13.256419 11.197353 8.613150 8.210472 41 H 4.593721 10.783827 8.886302 6.289755 6.408372 42 H 11.049296 5.198523 2.576442 4.789095 6.246651 43 H 11.269330 4.796671 3.546156 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633193 2.243273 0.000000 39 H 8.332291 4.693942 2.450941 0.000000 40 H 6.513257 6.336644 4.950816 4.297747 0.000000 41 H 4.096867 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477379 8.881630 10.716326 8.886713 43 H 3.193496 6.906271 8.548520 10.574673 9.391840 41 42 43 41 H 0.000000 42 H 6.536009 0.000000 43 H 7.008083 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200922 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3202833949 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 418. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1155 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2939 854. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001080 0.000000171 -0.000000531 2 9 0.000000552 0.000001910 -0.000000516 3 9 0.000001410 -0.000000117 0.000000644 4 8 -0.000000454 -0.000000038 -0.000000168 5 1 -0.000000420 0.000000056 -0.000000218 6 7 0.000000892 -0.000000277 0.000000583 7 7 -0.000000049 -0.000000229 0.000000035 8 7 0.000000421 -0.000000440 0.000000401 9 7 -0.000000100 -0.000000291 -0.000000020 10 7 -0.000000599 -0.000000467 0.000000036 11 6 0.000000398 0.000000059 0.000000097 12 6 0.000000899 -0.000000426 0.000000434 13 6 0.000000212 -0.000000716 0.000000423 14 6 0.000000052 -0.000000160 0.000000120 15 6 0.000000412 0.000000188 0.000000179 16 6 0.000000340 0.000000928 -0.000000213 17 6 0.000000906 0.000001327 -0.000000147 18 6 0.000001302 0.000001345 0.000000086 19 6 0.000001481 0.000000706 0.000000398 20 6 0.000001133 0.000000289 0.000000451 21 6 0.000000067 -0.000000225 0.000000114 22 6 -0.000000353 -0.000000101 -0.000000128 23 6 -0.000001242 0.000000058 -0.000000563 24 6 -0.000000743 -0.000000097 -0.000000279 25 6 -0.000000721 -0.000000197 -0.000000254 26 6 -0.000001203 -0.000000094 -0.000000475 27 6 -0.000001133 -0.000000121 -0.000000440 28 6 -0.000000655 -0.000000322 -0.000000116 29 6 -0.000000216 -0.000000503 0.000000129 30 6 -0.000000234 -0.000000344 0.000000055 31 6 -0.000000616 -0.000000519 -0.000000314 32 1 0.000000171 0.000000251 0.000000000 33 1 0.000001255 -0.000000723 0.000000854 34 1 -0.000000104 0.000000979 -0.000000431 35 1 0.000001548 0.000001578 0.000000085 36 1 0.000000370 -0.000000586 0.000000382 37 1 -0.000001621 0.000000197 -0.000000788 38 1 -0.000001565 0.000000068 -0.000000738 39 1 -0.000001499 -0.000000079 -0.000000659 40 1 0.000000192 -0.000000624 0.000000311 41 1 0.000000120 -0.000000470 0.000000229 42 1 0.000000615 -0.000000878 0.000000610 43 1 -0.000000141 -0.000001063 0.000000339 ------------------------------------------------------------------- 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 0.000000253 RMS 0.000000054 Search for a local minimum. Step number 196 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 Trust test= 0.00D+00 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-6.73625208D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52582 0.47418 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 -0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08084 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10876 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00001 -0.00001 -0.81311 D6 1.73458 -0.00000 -0.00000 -0.00001 -0.00001 1.73457 D7 2.95564 0.00000 -0.00000 -0.00001 -0.00001 2.95563 D8 -0.00823 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 -0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00001 -0.87137 D21 -3.02773 -0.00000 0.00000 0.00000 0.00001 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18530 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 -0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 -0.00000 0.00000 0.00000 -0.54577 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85795 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00000 -0.00001 -0.00001 -0.03863 D40 -2.56382 -0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 -0.00001 -0.00001 2.45077 D42 -0.07442 0.00000 -0.00000 -0.00000 -0.00000 -0.07443 D43 0.10018 0.00000 0.00000 0.00001 0.00001 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 0.00001 0.00001 -2.36107 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 -0.00000 0.00000 0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 -0.00000 0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 -0.00000 0.00000 -0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 0.00000 -0.00000 0.00000 1.19642 D58 -2.07713 -0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 -0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 -0.00000 0.00000 0.00000 -0.25823 D72 2.69313 0.00000 -0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00000 2.76419 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24085 D75 -0.09331 -0.00000 -0.00000 -0.00004 -0.00005 -0.09335 D76 3.02135 -0.00000 -0.00000 -0.00004 -0.00004 3.02131 D77 1.24516 -0.00000 -0.00000 -0.00004 -0.00004 1.24512 D78 -1.92336 -0.00000 -0.00000 -0.00003 -0.00004 -1.92340 D79 -2.68964 -0.00000 -0.00000 -0.00004 -0.00004 -2.68968 D80 0.42503 -0.00000 -0.00000 -0.00003 -0.00004 0.42499 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13929 0.00000 0.00000 -0.00001 -0.00000 -3.13929 D86 0.00230 0.00000 0.00000 -0.00001 -0.00001 0.00229 D87 0.00176 0.00000 0.00000 -0.00001 -0.00001 0.00176 D88 -3.13984 -0.00000 0.00000 -0.00001 -0.00001 -3.13984 D89 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D94 0.00005 0.00000 -0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000041 0.000004 NO Predicted change in Energy=-2.531190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728815 5.277941 7.316775 2 9 0 -1.125663 7.880309 3.771341 3 9 0 3.832364 9.717973 3.954477 4 8 0 3.138745 5.678178 4.877473 5 1 0 3.377164 5.429823 3.958311 6 7 0 5.322752 7.403089 0.970490 7 7 0 4.498327 5.999975 2.520862 8 7 0 4.998411 7.112428 3.111071 9 7 0 2.015984 7.547906 8.471432 10 7 0 -0.444529 9.372457 15.439516 11 6 0 4.713149 6.224591 1.238932 12 6 0 5.480137 7.934852 2.169669 13 6 0 4.933346 7.261398 4.555596 14 6 0 3.529274 6.988486 5.058575 15 6 0 2.380143 8.045000 4.919163 16 6 0 1.043546 7.521092 4.564340 17 6 0 0.089435 8.349161 4.105246 18 6 0 0.282137 9.779894 4.196163 19 6 0 1.557719 10.217349 4.183359 20 6 0 2.589037 9.396520 4.382468 21 6 0 3.037532 7.616466 6.290598 22 6 0 2.288279 6.928981 7.362202 23 6 0 1.086592 5.483357 8.893698 24 6 0 1.331597 6.744133 9.356560 25 6 0 0.942202 7.293466 10.668432 26 6 0 0.248449 6.521598 11.607201 27 6 0 -0.110348 7.050899 12.833844 28 6 0 0.222781 8.373313 13.143688 29 6 0 0.915629 9.154600 12.215043 30 6 0 1.269311 8.614592 10.990484 31 6 0 -0.146538 8.926227 14.413902 32 1 0 4.420071 5.514102 0.479346 33 1 0 5.925491 8.891631 2.398552 34 1 0 0.837035 6.467189 4.690606 35 1 0 -0.579598 10.399869 4.437265 36 1 0 3.644133 8.421705 6.691004 37 1 0 0.575953 4.668851 9.384830 38 1 0 -0.017370 5.494965 11.384273 39 1 0 -0.647574 6.444887 13.553975 40 1 0 1.173644 10.179469 12.455482 41 1 0 1.805910 9.213401 10.265680 42 1 0 5.276782 8.258769 4.810338 43 1 0 5.594743 6.525108 5.018739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243136 0.000000 3 F 5.953474 5.290802 0.000000 4 O 2.845749 4.925250 4.201544 0.000000 5 H 3.744249 5.129843 4.312244 0.981520 0.000000 6 N 7.596576 7.046599 4.060064 4.796844 4.075066 7 N 5.585008 6.060414 4.040083 2.739640 1.910062 8 N 5.634141 6.207244 2.976552 2.938640 2.485441 9 N 2.562897 5.663153 5.330226 4.203929 5.167916 10 N 9.352401 11.782902 12.260396 11.749226 12.726656 11 C 6.836854 6.576186 4.511505 4.002036 3.132337 12 C 6.901036 6.797420 3.013339 4.231655 3.727856 13 C 4.671962 6.140823 2.758308 2.414702 2.476514 14 C 3.356648 4.911289 2.959897 1.379210 1.913936 15 C 3.718788 3.692600 2.416279 2.485772 2.959128 16 C 3.616244 2.337382 3.602184 2.807889 3.191622 17 C 4.736442 1.344537 3.988220 4.126593 4.399237 18 C 5.665570 2.402249 3.558983 5.044647 5.344051 19 C 5.851951 3.582186 2.340037 4.856492 5.126542 20 C 5.129604 4.058493 1.353651 3.791211 4.066417 21 C 2.869578 4.873240 3.241227 2.400860 3.215015 22 C 1.743845 5.045226 4.666397 2.908897 3.875516 23 C 1.715031 6.072726 7.061666 4.514349 5.441289 24 C 2.543270 6.206747 6.654326 4.946136 5.920544 25 C 3.989323 7.224287 7.701199 6.400716 7.377528 26 C 4.705945 8.070625 9.034680 7.372544 8.335847 27 C 6.079798 9.156842 10.074791 8.703149 9.672937 28 C 6.767746 9.481680 9.963875 9.170437 10.148173 29 C 6.299427 8.779909 8.778478 8.418295 9.386519 30 C 4.984027 7.641408 7.569154 7.034644 8.002328 31 C 8.197326 10.738564 11.218650 10.596527 11.574139 32 H 7.351807 6.869595 5.485842 4.583910 3.632899 33 H 7.406738 7.254385 2.735859 4.923138 4.572848 34 H 3.017672 2.587304 4.481236 2.440353 2.839830 35 H 6.313042 2.662673 4.490376 6.026129 6.370771 36 H 3.734071 5.618586 3.033862 3.327350 4.060818 37 H 2.444776 6.687318 8.098554 5.282321 6.154102 38 H 4.431794 8.054497 9.373159 7.234161 8.165293 39 H 6.775813 9.898936 11.087528 9.497670 10.454933 40 H 7.123166 9.272931 8.919016 9.030474 9.980809 41 H 4.918316 7.248979 6.647735 6.580808 7.521117 42 H 5.268361 6.497234 2.224436 3.351889 3.512469 43 H 4.667097 6.968245 3.799081 2.601764 2.691062 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630792 6.149633 0.000000 10 N 15.700084 14.237172 13.664695 7.611655 0.000000 11 C 1.353711 1.319070 2.091538 7.831661 15.432669 12 C 1.321201 2.197963 1.339657 7.201549 14.603329 13 C 3.608974 2.433222 1.453643 4.891510 12.322250 14 C 4.483402 2.890710 2.442641 3.774996 11.368305 15 C 4.966187 3.797457 3.315753 3.605320 10.973547 16 C 5.589390 4.292448 4.233197 4.026378 11.131548 17 C 6.173277 5.240923 5.159063 4.839130 11.392890 18 C 6.439096 5.905140 5.525942 5.125029 11.274176 19 C 5.693686 5.403454 4.756963 5.071835 11.464027 20 C 4.805055 4.318273 3.555083 4.523869 11.465662 21 C 5.794075 4.354064 3.769415 2.409212 9.945399 22 C 7.091318 5.402401 5.044857 1.299078 8.870277 23 C 9.187363 7.247058 7.169028 2.303136 7.766413 24 C 9.310731 7.570252 7.251710 1.377638 6.860398 25 C 10.641959 8.983431 8.579004 2.458567 5.385952 26 C 11.818003 10.044655 9.751689 3.743064 4.826412 27 C 13.053037 11.344687 10.983420 4.878415 3.505829 28 C 13.233963 11.694334 11.182570 5.072164 2.591219 29 C 12.203707 10.805763 10.184394 4.219818 3.506383 30 C 10.876507 9.433836 8.845781 2.835659 4.827576 31 C 14.593094 13.098936 12.550472 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197466 33 H 2.149049 3.226986 2.129020 7.346409 14.521539 34 H 5.902273 4.281487 4.497590 4.105182 11.208125 35 H 7.472413 6.986916 6.609104 5.580792 11.050943 36 H 6.048108 4.897398 4.045268 2.565993 9.703482 37 H 10.040382 8.016917 8.055387 3.346183 7.734631 38 H 11.857686 9.960251 9.809185 4.102894 5.626936 39 H 13.960910 12.182274 11.890206 5.843237 3.488146 40 H 12.523115 11.279112 10.552421 4.848434 3.489156 41 H 10.101780 8.806669 8.111386 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953962 12.122422 43 H 4.151282 2.778000 2.083207 5.076882 12.376300 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722383 4.145095 2.695378 1.567214 0.000000 16 C 5.119105 5.058556 3.898469 2.589745 1.478807 17 C 5.840229 5.742628 4.984929 3.820047 2.449963 18 C 6.404628 5.876228 5.301487 4.368021 2.816774 19 C 5.879499 4.964887 4.502340 3.883116 2.436574 20 C 4.945180 3.923189 3.175611 2.672039 1.469111 21 C 5.501303 4.801015 2.594305 1.467668 1.580074 22 C 6.623488 6.177551 3.870907 2.617309 2.687448 23 C 8.502751 8.397954 6.064493 4.789600 4.902266 24 C 8.809126 8.383293 6.024070 4.833443 4.741539 25 C 10.211660 9.655734 7.300481 6.185180 5.973823 26 C 11.292597 10.882778 8.498276 7.339366 7.182946 27 C 12.585344 12.073091 9.696007 8.585194 8.356611 28 C 12.903628 12.176253 9.858048 8.844190 8.509102 29 C 11.978360 11.100993 8.854004 7.920746 7.523687 30 C 10.614372 9.797953 7.527555 6.552801 6.198332 31 C 14.300183 13.511608 11.214414 10.236629 9.864621 32 H 1.080583 3.137030 4.464561 4.892511 5.502611 33 H 3.150809 1.079886 2.880078 4.054570 4.431677 34 H 5.195879 5.483389 4.174777 2.766821 2.218763 35 H 7.461599 6.923777 6.344806 5.376466 3.812834 36 H 5.974545 4.904121 2.751064 2.175347 2.208846 37 H 9.267813 9.315382 7.002119 5.728813 5.881808 38 H 11.217758 11.003843 8.617465 7.404306 7.351761 39 H 13.433024 13.014271 10.619989 9.482266 9.289101 40 H 12.408873 11.374627 9.222727 8.393188 7.925131 41 H 9.943198 8.982206 6.796781 5.918967 5.502740 42 H 4.148554 2.668222 1.085169 2.174632 2.906554 43 H 3.892872 3.180835 1.092735 2.117184 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639136 3.742176 4.081578 3.659904 2.647773 22 C 3.118972 4.178467 4.709152 4.631644 3.880467 23 C 4.785139 5.668900 6.416713 6.694769 6.158034 24 C 4.863333 5.629865 6.078397 6.235092 5.775630 25 C 6.109175 6.702023 6.964788 7.140317 6.829952 26 C 7.157727 7.722992 8.095747 8.395606 8.120363 27 C 8.362849 8.826881 9.067028 9.361611 9.176839 28 C 8.660551 9.039458 9.057605 9.245001 9.132639 29 C 7.824191 8.191467 8.068131 8.127094 8.012992 30 C 6.522426 6.990642 6.963853 6.999212 6.783728 31 C 10.020209 10.327492 10.262296 10.451579 10.408373 32 H 5.667107 6.319740 7.009579 6.635759 5.801742 33 H 5.513838 6.104640 5.988978 4.901071 3.914430 34 H 1.081342 2.107930 3.395056 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478054 4.396281 4.401355 3.723674 2.718976 37 H 5.620591 6.454098 7.289126 7.668442 7.171261 38 H 7.193206 7.819340 8.373724 8.754141 8.428569 39 H 9.210409 9.666846 9.977739 10.339402 10.163873 40 H 8.327905 8.616959 8.316898 8.281121 8.233462 41 H 5.995864 6.453228 6.283457 6.169614 5.937929 42 H 4.304064 5.235828 5.257139 4.249773 2.949835 43 H 4.681010 5.871120 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484393 1.398604 31 C 8.822803 7.722940 6.621678 5.702905 4.228453 32 H 6.332613 7.343032 9.050654 9.479271 10.912340 33 H 5.011425 6.459035 8.787388 8.609848 9.786634 34 H 2.953472 3.075189 4.323908 4.700257 6.035577 35 H 4.926033 5.369082 6.841642 6.420011 7.126924 36 H 1.084759 2.125341 4.475127 3.907335 4.938956 37 H 4.931742 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228562 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760066 4.148674 6.475679 6.206991 7.351031 43 H 3.057453 4.072793 6.035228 6.085974 7.359045 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716964 2.452499 1.433720 2.452618 3.717733 32 H 11.926719 13.248398 13.644702 12.777359 11.402822 33 H 11.074524 12.194875 12.175693 11.024126 9.776403 34 H 6.941807 8.218916 8.687072 7.990338 6.669833 35 H 8.193572 9.051979 8.975107 8.017495 7.039201 36 H 6.269774 7.328692 7.303775 6.204585 4.915538 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631294 9.739444 9.746834 8.640128 7.374323 43 H 8.484734 9.690221 9.914063 8.977479 7.664010 31 32 33 34 35 31 C 0.000000 32 H 15.055509 0.000000 33 H 13.462517 4.166214 0.000000 34 H 10.077538 5.610814 6.084720 0.000000 35 H 10.094179 8.033215 6.981928 4.187721 0.000000 36 H 8.617824 6.902240 4.883704 3.962515 5.179998 37 H 6.628636 9.736495 9.759995 5.033679 7.658868 38 H 4.579181 11.773219 11.295934 6.817654 8.522623 39 H 2.673493 14.053231 13.177071 8.986872 9.937852 40 H 2.673744 13.256423 11.197340 8.613224 8.210617 41 H 4.593721 10.783829 8.886292 6.289821 6.408492 42 H 11.049269 5.198522 2.576441 4.789097 6.246654 43 H 11.269285 4.796673 3.546153 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633189 2.243272 0.000000 39 H 8.332282 4.693942 2.450941 0.000000 40 H 6.513237 6.336644 4.950816 4.297747 0.000000 41 H 4.096847 4.789743 4.289799 4.949459 2.475536 42 H 2.495795 7.477385 8.881626 10.716312 8.886678 43 H 3.193498 6.906280 8.548511 10.574649 9.391785 41 42 43 41 H 0.000000 42 H 6.535979 0.000000 43 H 7.008036 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200906 0.0637570 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3192321380 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000024 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1500. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2229 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1500. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1162 218. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001027 -0.000000018 -0.000000484 2 9 0.000000641 0.000001911 -0.000000436 3 9 0.000001147 -0.000000162 0.000000728 4 8 -0.000000441 0.000000017 -0.000000328 5 1 -0.000000401 -0.000000010 -0.000000138 6 7 0.000000896 -0.000000089 0.000000207 7 7 0.000000156 0.000000001 0.000000100 8 7 0.000000303 -0.000000408 0.000000304 9 7 -0.000000384 -0.000000216 -0.000000063 10 7 -0.000000505 -0.000000736 -0.000000588 11 6 0.000000241 -0.000000154 0.000000327 12 6 0.000000904 -0.000000703 0.000000879 13 6 0.000000201 -0.000000690 0.000000349 14 6 -0.000000142 -0.000000409 0.000000036 15 6 0.000000768 0.000000615 0.000000005 16 6 0.000000256 0.000000932 -0.000000139 17 6 0.000000652 0.000001387 -0.000000245 18 6 0.000001379 0.000001143 0.000000108 19 6 0.000001702 0.000000774 0.000000369 20 6 0.000001125 0.000000325 0.000000303 21 6 0.000000244 -0.000000319 0.000000319 22 6 -0.000000355 -0.000000113 -0.000000039 23 6 -0.000001037 0.000000163 -0.000000619 24 6 -0.000000775 -0.000000109 -0.000000250 25 6 -0.000000691 -0.000000134 -0.000000243 26 6 -0.000001123 -0.000000049 -0.000000599 27 6 -0.000001136 -0.000000057 -0.000000404 28 6 -0.000000722 -0.000000459 -0.000000154 29 6 -0.000000213 -0.000000421 0.000000130 30 6 -0.000000242 -0.000000553 -0.000000013 31 6 -0.000000735 -0.000000148 0.000000437 32 1 0.000000166 0.000000285 -0.000000094 33 1 0.000001218 -0.000000673 0.000000822 34 1 -0.000000121 0.000000873 -0.000000423 35 1 0.000001539 0.000001655 0.000000119 36 1 0.000000384 -0.000000543 0.000000394 37 1 -0.000001596 0.000000185 -0.000000807 38 1 -0.000001574 0.000000047 -0.000000734 39 1 -0.000001518 -0.000000075 -0.000000650 40 1 0.000000169 -0.000000621 0.000000319 41 1 0.000000141 -0.000000452 0.000000220 42 1 0.000000581 -0.000000907 0.000000620 43 1 -0.000000075 -0.000001085 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 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 0.000000566 RMS 0.000000064 Search for a local minimum. Step number 197 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 8.64D-12 DEPred=-2.53D-11 R=-3.41D-01 Trust test=-3.41D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.08701033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.46037179D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009916 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 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55815 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 -0.00000 2.18735 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96160 0.00000 0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00001 0.00001 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 -0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 -0.00000 1.90184 A18 1.96128 0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15127 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08084 -0.00000 0.00000 -0.00001 -0.00001 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 -0.00000 2.05394 A42 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10876 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 -0.00000 0.00933 D2 3.12548 -0.00000 0.00000 -0.00001 -0.00001 3.12547 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13973 D5 -0.81311 0.00000 0.00000 0.00002 0.00002 -0.81309 D6 1.73457 -0.00000 0.00000 0.00002 0.00002 1.73459 D7 2.95563 0.00000 0.00000 0.00002 0.00002 2.95565 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D18 -3.12968 0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00001 -0.00001 0.00972 D20 -0.87137 -0.00000 0.00000 -0.00002 -0.00002 -0.87138 D21 -3.02772 0.00000 0.00000 -0.00002 -0.00002 -3.02774 D22 1.18530 0.00000 0.00000 -0.00001 -0.00001 1.18528 D23 2.25165 -0.00000 0.00000 -0.00001 -0.00001 2.25163 D24 0.09529 0.00000 0.00000 -0.00001 -0.00001 0.09528 D25 -1.97488 0.00000 0.00000 -0.00001 -0.00001 -1.97489 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00001 0.00001 -3.12561 D28 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54577 0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92430 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00001 0.00001 -0.03862 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00001 0.00001 2.45078 D42 -0.07443 0.00000 0.00000 0.00000 0.00000 -0.07443 D43 0.10018 0.00000 0.00000 -0.00001 -0.00001 0.10017 D44 2.67303 0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36107 0.00000 0.00000 -0.00001 -0.00001 -2.36108 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21178 D47 -2.85492 -0.00000 0.00000 -0.00001 -0.00001 -2.85493 D48 0.30108 -0.00000 0.00000 -0.00001 -0.00001 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 0.00000 -0.00000 -0.00000 -0.80856 D53 0.03502 -0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 -0.00001 -0.00001 -2.51651 D56 0.49314 0.00000 0.00000 -0.00000 -0.00000 0.49313 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07712 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00001 0.00001 -2.56587 D61 2.31373 0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84762 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25823 -0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76419 0.00000 0.00000 0.00001 0.00001 2.76420 D74 -0.24085 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09335 0.00000 0.00000 0.00006 0.00006 -0.09329 D76 3.02131 0.00000 0.00000 0.00005 0.00005 3.02137 D77 1.24512 0.00000 0.00000 0.00006 0.00006 1.24518 D78 -1.92340 0.00000 0.00000 0.00005 0.00005 -1.92335 D79 -2.68968 0.00000 0.00000 0.00005 0.00005 -2.68963 D80 0.42499 0.00000 0.00000 0.00004 0.00004 0.42503 D81 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D82 -3.13558 -0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.14028 0.00000 0.00000 0.00001 0.00001 3.14030 D84 -0.00079 0.00000 0.00000 0.00001 0.00001 -0.00078 D85 -3.13929 0.00000 0.00000 0.00011 0.00011 -3.13918 D86 0.00229 0.00000 0.00000 0.00012 0.00012 0.00241 D87 0.00176 0.00000 0.00000 0.00012 0.00012 0.00188 D88 -3.13984 0.00000 0.00000 0.00012 0.00012 -3.13972 D89 -3.14139 0.00000 0.00000 0.00001 0.00001 -3.14138 D90 0.00052 0.00000 0.00000 0.00001 0.00001 0.00053 D91 0.00021 -0.00000 0.00000 0.00001 0.00001 0.00022 D92 -3.14107 -0.00000 0.00000 0.00001 0.00001 -3.14105 D93 -3.14153 -0.00000 0.00000 -0.00001 -0.00001 -3.14153 D94 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D95 0.00006 -0.00000 0.00000 -0.00001 -0.00001 0.00006 D96 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00001 -0.00001 3.14098 D100 -0.00040 0.00000 0.00000 -0.00001 -0.00001 -0.00040 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000557 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-3.517910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728871 5.277908 7.316790 2 9 0 -1.125658 7.880427 3.771439 3 9 0 3.832424 9.717961 3.954505 4 8 0 3.138716 5.678167 4.877448 5 1 0 3.377130 5.429814 3.958285 6 7 0 5.322705 7.403077 0.970461 7 7 0 4.498291 5.999953 2.520831 8 7 0 4.998393 7.112396 3.111044 9 7 0 2.016002 7.547888 8.471430 10 7 0 -0.444648 9.372490 15.439452 11 6 0 4.713095 6.224580 1.238901 12 6 0 5.480113 7.934825 2.169644 13 6 0 4.933353 7.261348 4.555571 14 6 0 3.529281 6.988463 5.058566 15 6 0 2.380177 8.045009 4.919186 16 6 0 1.043559 7.521142 4.564385 17 6 0 0.089461 8.349242 4.105323 18 6 0 0.282204 9.779969 4.196256 19 6 0 1.557797 10.217393 4.183430 20 6 0 2.589095 9.396532 4.382509 21 6 0 3.037576 7.616436 6.290607 22 6 0 2.288314 6.928956 7.362208 23 6 0 1.086638 5.483330 8.893707 24 6 0 1.331621 6.744113 9.356560 25 6 0 0.942202 7.293455 10.668421 26 6 0 0.248573 6.521545 11.607246 27 6 0 -0.110254 7.050858 12.833876 28 6 0 0.222723 8.373326 13.143651 29 6 0 0.915451 9.154655 12.214952 30 6 0 1.269164 8.614634 10.990407 31 6 0 -0.146628 8.926253 14.413851 32 1 0 4.420000 5.514104 0.479310 33 1 0 5.925476 8.891599 2.398531 34 1 0 0.837024 6.467242 4.690640 35 1 0 -0.579510 10.399965 4.437386 36 1 0 3.644203 8.421655 6.691015 37 1 0 0.575996 4.668824 9.384838 38 1 0 -0.017120 5.494866 11.384376 39 1 0 -0.647383 6.444811 13.554050 40 1 0 1.173349 10.179565 12.455337 41 1 0 1.805671 9.213476 10.265561 42 1 0 5.276815 8.258708 4.810322 43 1 0 5.594741 6.525037 5.018693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243182 0.000000 3 F 5.953484 5.290806 0.000000 4 O 2.845745 4.925251 4.201546 0.000000 5 H 3.744248 5.129865 4.312252 0.981520 0.000000 6 N 7.596570 7.046611 4.060067 4.796839 4.075061 7 N 5.585003 6.060446 4.040097 2.739641 1.910061 8 N 5.634130 6.207254 2.976555 2.938638 2.485437 9 N 2.562898 5.663084 5.330217 4.203932 5.167919 10 N 9.352402 11.782723 12.260371 11.749232 12.726661 11 C 6.836850 6.576217 4.511518 4.002032 3.132333 12 C 6.901025 6.797420 3.013334 4.231648 3.727849 13 C 4.671945 6.140825 2.758310 2.414702 2.476510 14 C 3.356643 4.911289 2.959900 1.379209 1.913938 15 C 3.718811 3.692600 2.416278 2.485773 2.959138 16 C 3.616281 2.337382 3.602185 2.807890 3.191639 17 C 4.736484 1.344537 3.988222 4.126594 4.399256 18 C 5.665609 2.402249 3.558982 5.044647 5.344066 19 C 5.851985 3.582189 2.340036 4.856495 5.126557 20 C 5.129626 4.058494 1.353651 3.791212 4.066426 21 C 2.869577 4.873235 3.241229 2.400861 3.215018 22 C 1.743846 5.045208 4.666397 2.908898 3.875518 23 C 1.715030 6.072722 7.061668 4.514347 5.441288 24 C 2.543271 6.206690 6.654321 4.946138 5.920546 25 C 3.989324 7.224192 7.701187 6.400719 7.377531 26 C 4.705946 8.070622 9.034684 7.372544 8.335848 27 C 6.079800 9.156800 10.074789 8.703151 9.672939 28 C 6.767747 9.481532 9.963855 9.170443 10.148178 29 C 6.299429 8.779675 8.778441 8.418303 9.386525 30 C 4.984028 7.641186 7.569118 7.034652 8.002334 31 C 8.197328 10.738397 11.218626 10.596534 11.574145 32 H 7.351809 6.869638 5.485858 4.583909 3.632898 33 H 7.406722 7.254367 2.735835 4.923129 4.572839 34 H 3.017710 2.587305 4.481238 2.440353 2.839848 35 H 6.313086 2.662674 4.490375 6.026129 6.370787 36 H 3.734065 5.618579 3.033863 3.327352 4.060820 37 H 2.444775 6.687321 8.098557 5.282317 6.154099 38 H 4.431795 8.054599 9.373180 7.234156 8.165292 39 H 6.775814 9.898950 11.087535 9.497669 10.454933 40 H 7.123167 9.272624 8.918964 9.030485 9.980816 41 H 4.918318 7.248678 6.647681 6.580820 7.521125 42 H 5.268344 6.497233 2.224434 3.351889 3.512466 43 H 4.667068 6.968248 3.799081 2.601767 2.691055 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184438 1.354984 0.000000 9 N 8.198767 6.630798 6.149638 0.000000 10 N 15.700084 14.237184 13.664713 7.611656 0.000000 11 C 1.353712 1.319069 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339656 7.201548 14.603338 13 C 3.608974 2.433221 1.453642 4.891522 12.322284 14 C 4.483400 2.890715 2.442641 3.774998 11.368311 15 C 4.966183 3.797469 3.315751 3.605300 10.973506 16 C 5.589393 4.292470 4.233200 4.026333 11.131457 17 C 6.173284 5.240950 5.159070 4.839072 11.392752 18 C 6.439101 5.905164 5.525946 5.124973 11.274033 19 C 5.693688 5.403475 4.756966 5.071800 11.463929 20 C 4.805055 4.318290 3.555084 4.523848 11.465608 21 C 5.794073 4.354069 3.769414 2.409212 9.945400 22 C 7.091315 5.402404 5.044856 1.299078 8.870277 23 C 9.187356 7.247056 7.169022 2.303135 7.766413 24 C 9.310727 7.570255 7.251712 1.377638 6.860399 25 C 10.641957 8.983437 8.579010 2.458567 5.385952 26 C 11.817999 10.044655 9.751684 3.743064 4.826411 27 C 13.053035 11.344690 10.983420 4.878416 3.505827 28 C 13.233962 11.694345 11.182584 5.072165 2.591219 29 C 12.203707 10.805779 10.184418 4.219818 3.506384 30 C 10.876506 9.433850 8.845803 2.835659 4.827577 31 C 14.593094 13.098947 12.550489 6.472189 1.157498 32 H 2.150424 2.099997 3.132906 8.590079 16.197463 33 H 2.149050 3.226985 2.129019 7.346404 14.521548 34 H 5.902275 4.281507 4.497592 4.105138 11.208038 35 H 7.472419 6.986941 6.609107 5.580728 11.050762 36 H 6.048108 4.897402 4.045267 2.566006 9.703502 37 H 10.040375 8.016913 8.055379 3.346183 7.734632 38 H 11.857682 9.960245 9.809169 4.102894 5.626934 39 H 13.960907 12.182273 11.890199 5.843237 3.488144 40 H 12.523116 11.279132 10.552455 4.848434 3.489158 41 H 10.101780 8.806690 8.111420 2.457098 5.644322 42 H 3.934304 3.309055 2.068598 4.953975 12.122460 43 H 4.151282 2.777991 2.083206 5.076907 12.376365 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481911 2.538734 0.000000 14 C 4.071213 3.612093 1.516208 0.000000 15 C 4.722390 4.145084 2.695375 1.567213 0.000000 16 C 5.119122 5.058550 3.898469 2.589744 1.478807 17 C 5.840254 5.742624 4.984930 3.820047 2.449962 18 C 6.404650 5.876221 5.301485 4.368020 2.816772 19 C 5.879517 4.964878 4.502341 3.883118 2.436575 20 C 4.945193 3.923180 3.175611 2.672041 1.469110 21 C 5.501305 4.801010 2.594302 1.467668 1.580077 22 C 6.623488 6.177546 3.870907 2.617309 2.687447 23 C 8.502747 8.397945 6.064486 4.789597 4.902271 24 C 8.809125 8.383290 6.024077 4.833443 4.741528 25 C 10.211659 9.655734 7.300496 6.185181 5.973802 26 C 11.292596 10.882771 8.498270 7.339364 7.182954 27 C 12.585344 12.073088 9.696010 8.585194 8.356608 28 C 12.903629 12.176259 9.858075 8.844195 8.509067 29 C 11.978361 11.101006 8.854053 7.920754 7.523625 30 C 10.614372 9.797964 7.527601 6.552808 6.198269 31 C 14.300184 13.511615 11.214446 10.236635 9.864583 32 H 1.080583 3.137030 4.464560 4.892515 5.502623 33 H 3.150809 1.079886 2.880078 4.054561 4.431654 34 H 5.195894 5.483383 4.174776 2.766819 2.218762 35 H 7.461622 6.923770 6.344804 5.376464 3.812832 36 H 5.974548 4.904117 2.751061 2.175348 2.208846 37 H 9.267808 9.315372 7.002111 5.728808 5.881815 38 H 11.217758 11.003829 8.617436 7.404300 7.351798 39 H 13.433024 13.014263 10.619979 9.482263 9.289113 40 H 12.408874 11.374646 9.222794 8.393198 7.925045 41 H 9.943200 8.982224 6.796851 5.918979 5.502645 42 H 4.148555 2.668223 1.085169 2.174631 2.906549 43 H 3.892866 3.180837 1.092735 2.117186 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411945 1.446512 0.000000 19 C 2.771162 2.377415 1.348571 0.000000 20 C 2.436976 2.724302 2.345946 1.333050 0.000000 21 C 2.639134 3.742173 4.081575 3.659907 2.647776 22 C 3.118960 4.178453 4.709141 4.631642 3.880465 23 C 4.785140 5.668901 6.416717 6.694778 6.158038 24 C 4.863301 5.629822 6.078358 6.235070 5.775617 25 C 6.109122 6.701948 6.964716 7.140271 6.829925 26 C 7.157730 7.722995 8.095754 8.395618 8.120371 27 C 8.362831 8.826853 9.067003 9.361600 9.176834 28 C 8.660474 9.039343 9.057487 9.244921 9.132595 29 C 7.824062 8.191278 8.067930 8.126952 8.012911 30 C 6.522299 6.990459 6.963662 6.999077 6.783649 31 C 10.020123 10.327363 10.262162 10.451489 10.408322 32 H 5.667132 6.319775 7.009611 6.635785 5.801761 33 H 5.513818 6.104618 5.988951 4.901043 3.914405 34 H 1.081343 2.107931 3.395055 3.852326 3.427162 35 H 3.307280 2.182487 1.088618 2.160070 3.324146 36 H 3.478050 4.396276 4.401350 3.723674 2.718978 37 H 5.620596 6.454105 7.289135 7.668454 7.171268 38 H 7.193268 7.819427 8.373814 8.754213 8.428612 39 H 9.210421 9.666863 9.977761 10.339425 10.163888 40 H 8.327736 8.616707 8.316624 8.280922 8.233349 41 H 5.995684 6.452970 6.283179 6.169409 5.937809 42 H 4.304061 5.235825 5.257133 4.249769 2.949831 43 H 4.681012 5.871122 6.284428 5.534264 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890042 2.424737 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539099 1.474585 0.000000 26 C 6.102784 4.727248 3.023828 2.507612 1.399414 27 C 7.283068 5.975545 4.406203 3.776880 2.419858 28 C 7.447181 6.306977 5.211569 4.269198 2.794734 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772867 2.484392 1.398604 31 C 8.822804 7.722941 6.621680 5.702906 4.228454 32 H 6.332619 7.343036 9.050654 9.479271 10.912339 33 H 5.011413 6.459025 8.787375 8.609842 9.786632 34 H 2.953468 3.075175 4.323906 4.700223 6.035525 35 H 4.926030 5.369069 6.841647 6.419964 7.126837 36 H 1.084759 2.125344 4.475125 3.907341 4.938968 37 H 4.931740 3.482996 1.079530 2.208754 2.944551 38 H 6.307036 4.852780 2.724306 2.737107 2.160512 39 H 8.228562 6.869616 5.064589 4.650264 3.402033 40 H 6.931730 6.144068 5.894688 4.629233 3.402371 41 H 4.457397 3.725780 4.038933 2.673717 2.143445 42 H 2.760062 4.148674 6.475672 6.206998 7.351047 43 H 3.057451 4.072796 6.035220 6.085990 7.359076 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420971 1.397437 0.000000 30 C 2.408966 2.783266 2.406186 1.384285 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926722 13.248400 13.644700 12.777353 11.402816 33 H 11.074512 12.194868 12.175698 11.024140 9.776415 34 H 6.941806 8.218895 8.686998 7.990219 6.669715 35 H 8.193580 9.051948 8.974960 8.017246 7.038969 36 H 6.269773 7.328695 7.303792 6.204615 4.915570 37 H 2.911851 4.247456 5.289311 5.314833 4.315987 38 H 1.083667 2.128575 3.382027 3.866988 3.397453 39 H 2.144451 1.083721 2.155152 3.402776 3.866982 40 H 3.867244 3.402901 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631287 9.739447 9.746864 8.640182 7.374374 43 H 8.484724 9.690229 9.914116 8.977570 7.664098 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462525 4.166214 0.000000 34 H 10.077457 5.610837 6.084703 0.000000 35 H 10.094011 8.033250 6.981900 4.187722 0.000000 36 H 8.617843 6.902246 4.883695 3.962510 5.179991 37 H 6.628639 9.736493 9.759982 5.033680 7.658880 38 H 4.579182 11.773227 11.295913 6.817711 8.522731 39 H 2.673493 14.053235 13.177058 8.986879 9.937877 40 H 2.673744 13.256414 11.197363 8.613071 8.210276 41 H 4.593721 10.783821 8.886314 6.289661 6.408157 42 H 11.049303 5.198524 2.576442 4.789093 6.246647 43 H 11.269345 4.796666 3.546161 4.769363 7.312616 36 37 38 39 40 36 H 0.000000 37 H 5.545658 0.000000 38 H 6.633175 2.243275 0.000000 39 H 8.332279 4.693944 2.450941 0.000000 40 H 6.513277 6.336644 4.950816 4.297746 0.000000 41 H 4.096897 4.789743 4.289799 4.949458 2.475536 42 H 2.495792 7.477376 8.881596 10.716301 8.886753 43 H 3.193496 6.906268 8.548458 10.574632 9.391909 41 42 43 41 H 0.000000 42 H 6.536058 0.000000 43 H 7.008165 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200924 0.0637574 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3205433221 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000058 0.000057 -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= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 374. 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 3.89D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1031 316. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000839 0.000000391 -0.000000471 2 9 0.000000791 0.000002133 -0.000000459 3 9 0.000001450 -0.000000219 0.000000593 4 8 -0.000000590 0.000000062 0.000000257 5 1 -0.000000390 0.000000183 -0.000000467 6 7 0.000000703 -0.000000527 0.000001153 7 7 -0.000000185 -0.000000446 0.000000106 8 7 0.000000453 -0.000000684 0.000000454 9 7 -0.000000091 -0.000000170 -0.000000054 10 7 -0.000000935 0.000000166 0.000001268 11 6 0.000000611 0.000000480 -0.000000377 12 6 0.000000929 -0.000000002 -0.000000050 13 6 0.000000573 -0.000000737 0.000000454 14 6 0.000000413 -0.000000393 0.000000041 15 6 0.000000197 0.000000187 0.000000663 16 6 0.000000548 0.000000566 -0.000000267 17 6 0.000000523 0.000001364 -0.000000227 18 6 0.000001202 0.000001603 0.000000086 19 6 0.000001299 0.000000345 0.000000546 20 6 0.000001432 0.000000459 0.000000321 21 6 -0.000000225 0.000000012 -0.000000426 22 6 -0.000000421 -0.000000158 -0.000000155 23 6 -0.000001530 -0.000000206 -0.000000297 24 6 -0.000000679 -0.000000259 -0.000000392 25 6 -0.000000777 -0.000000414 -0.000000279 26 6 -0.000001376 -0.000000199 -0.000000135 27 6 -0.000001210 -0.000000647 -0.000000779 28 6 -0.000000476 -0.000000031 -0.000000285 29 6 -0.000000077 -0.000000619 -0.000000207 30 6 -0.000000115 0.000000250 0.000000266 31 6 -0.000000414 -0.000001175 -0.000001373 32 1 0.000000141 0.000000190 0.000000134 33 1 0.000001330 -0.000000784 0.000000818 34 1 -0.000000103 0.000001067 -0.000000326 35 1 0.000001509 0.000001483 -0.000000001 36 1 0.000000435 -0.000000712 0.000000389 37 1 -0.000001598 0.000000277 -0.000000771 38 1 -0.000001579 0.000000164 -0.000000724 39 1 -0.000001556 -0.000000085 -0.000000651 40 1 0.000000240 -0.000000541 0.000000329 41 1 0.000000099 -0.000000534 0.000000344 42 1 0.000000636 -0.000000905 0.000000577 43 1 -0.000000348 -0.000000936 0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002133 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001537 RMS 0.000000158 Search for a local minimum. Step number 198 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -2.05D-11 DEPred=-3.52D-11 R= 5.82D-01 Trust test= 5.82D-01 RLast= 2.78D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.45588171D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33079 0.66921 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55815 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 -0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18735 0.00000 0.00000 -0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 -0.00000 0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 0.00000 -0.00000 2.28035 A8 1.95493 0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90184 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 -0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 -0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 -0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15127 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 -0.00000 0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 0.00000 -0.00000 0.00000 2.08083 A30 2.10299 0.00000 -0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 -0.00000 0.00000 2.08275 A33 2.09987 0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05394 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 -0.00000 0.00000 2.11431 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 -0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 -0.00000 0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 0.00000 2.19497 A51 2.09899 0.00000 -0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 0.00000 1.99339 A56 2.07766 0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 -0.00000 0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 -0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 -0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 0.00000 -0.00000 2.09028 A71 2.09355 0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 -0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 0.00000 3.14186 D1 0.00933 0.00000 0.00000 -0.00000 0.00000 0.00934 D2 3.12547 0.00000 0.00001 -0.00000 0.00001 3.12548 D3 -0.00799 -0.00000 -0.00000 0.00000 -0.00000 -0.00799 D4 3.13973 -0.00000 0.00001 0.00000 0.00001 3.13974 D5 -0.81309 -0.00000 -0.00001 0.00000 -0.00001 -0.81310 D6 1.73459 0.00000 -0.00001 0.00000 -0.00001 1.73458 D7 2.95565 -0.00000 -0.00001 0.00000 -0.00001 2.95564 D8 -0.00823 -0.00000 -0.00000 0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D17 3.13427 0.00000 0.00000 -0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 0.00000 -3.12968 D19 0.00972 0.00000 0.00000 -0.00000 0.00000 0.00973 D20 -0.87138 0.00000 0.00001 -0.00000 0.00001 -0.87137 D21 -3.02774 0.00000 0.00001 -0.00000 0.00001 -3.02773 D22 1.18528 -0.00000 0.00001 -0.00000 0.00001 1.18529 D23 2.25163 0.00000 0.00001 0.00000 0.00001 2.25164 D24 0.09528 -0.00000 0.00001 0.00000 0.00001 0.09529 D25 -1.97489 -0.00000 0.00001 0.00000 0.00001 -1.97488 D26 -0.00793 -0.00000 -0.00000 0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00001 0.00000 -0.00001 -3.12561 D28 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14929 0.00000 0.00000 -0.00000 0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 -0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 0.00000 -0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 -0.00000 0.00000 -0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00001 0.00000 -0.00000 -0.03862 D40 -2.56382 0.00000 -0.00000 0.00000 0.00000 -2.56382 D41 2.45078 0.00000 -0.00001 0.00000 -0.00000 2.45077 D42 -0.07443 0.00000 -0.00000 0.00000 0.00000 -0.07442 D43 0.10017 -0.00000 0.00001 -0.00000 0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 0.00001 -0.00000 0.00000 -2.36108 D46 0.21178 -0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85493 0.00000 0.00000 0.00000 0.00001 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00001 0.30108 D49 -0.25974 -0.00000 -0.00000 0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80856 0.00000 0.00000 0.00000 0.00001 -0.80855 D53 0.03502 0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51651 0.00000 0.00001 -0.00000 0.00001 -2.51650 D56 0.49313 -0.00000 0.00000 -0.00000 0.00000 0.49314 D57 1.19642 0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07712 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 -0.00000 -0.00000 -0.00000 -2.56587 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 0.00000 -0.00000 3.13344 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 0.00000 0.00000 -0.00000 0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 0.00000 2.69313 D73 2.76420 -0.00000 -0.00001 -0.00000 -0.00001 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 -0.00000 -0.24084 D75 -0.09329 -0.00000 -0.00004 0.00002 -0.00002 -0.09332 D76 3.02137 -0.00000 -0.00004 0.00002 -0.00002 3.02135 D77 1.24518 -0.00000 -0.00004 0.00002 -0.00002 1.24516 D78 -1.92335 -0.00000 -0.00003 0.00002 -0.00002 -1.92337 D79 -2.68963 -0.00000 -0.00003 0.00002 -0.00002 -2.68964 D80 0.42503 -0.00000 -0.00003 0.00002 -0.00001 0.42502 D81 0.00549 0.00000 0.00000 -0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00001 -0.00000 0.00000 -3.13558 D83 3.14030 0.00000 -0.00001 -0.00000 -0.00001 3.14029 D84 -0.00078 -0.00000 -0.00001 0.00000 -0.00001 -0.00079 D85 -3.13918 -0.00000 -0.00008 -0.00001 -0.00008 -3.13926 D86 0.00241 -0.00000 -0.00008 -0.00001 -0.00008 0.00233 D87 0.00188 -0.00000 -0.00008 -0.00001 -0.00009 0.00179 D88 -3.13972 -0.00000 -0.00008 -0.00001 -0.00009 -3.13981 D89 -3.14138 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00053 -0.00000 -0.00001 -0.00000 -0.00001 0.00052 D91 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14105 -0.00000 -0.00001 -0.00000 -0.00001 -3.14106 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14098 0.00000 0.00001 0.00000 0.00001 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000340 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-5.691735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728863 5.277920 7.316790 2 9 0 -1.125663 7.880359 3.771403 3 9 0 3.832389 9.717966 3.954485 4 8 0 3.138735 5.678173 4.877461 5 1 0 3.377149 5.429819 3.958298 6 7 0 5.322723 7.403086 0.970471 7 7 0 4.498306 5.999967 2.520844 8 7 0 4.998400 7.112415 3.111054 9 7 0 2.015995 7.547898 8.471431 10 7 0 -0.444599 9.372477 15.439479 11 6 0 4.713117 6.224589 1.238913 12 6 0 5.480122 7.934842 2.169651 13 6 0 4.933351 7.261376 4.555580 14 6 0 3.529280 6.988475 5.058570 15 6 0 2.380160 8.045004 4.919178 16 6 0 1.043553 7.521113 4.564371 17 6 0 0.089445 8.349195 4.105293 18 6 0 0.282165 9.779925 4.196213 19 6 0 1.557752 10.217367 4.183394 20 6 0 2.589063 9.396525 4.382487 21 6 0 3.037559 7.616452 6.290603 22 6 0 2.288305 6.928968 7.362207 23 6 0 1.086631 5.483340 8.893708 24 6 0 1.331615 6.744122 9.356562 25 6 0 0.942203 7.293461 10.668426 26 6 0 0.248489 6.521580 11.607212 27 6 0 -0.110327 7.050887 12.833847 28 6 0 0.222747 8.373321 13.143667 29 6 0 0.915558 9.154622 12.215005 30 6 0 1.269258 8.614607 10.990454 31 6 0 -0.146591 8.926242 14.413873 32 1 0 4.420029 5.514106 0.479325 33 1 0 5.925481 8.891618 2.398535 34 1 0 0.837032 6.467211 4.690635 35 1 0 -0.579559 10.399910 4.437330 36 1 0 3.644174 8.421681 6.691009 37 1 0 0.575998 4.668831 9.384843 38 1 0 -0.017285 5.494931 11.384305 39 1 0 -0.647523 6.444864 13.553991 40 1 0 1.173529 10.179506 12.455424 41 1 0 1.805829 9.213427 10.265637 42 1 0 5.276798 8.258743 4.810325 43 1 0 5.594745 6.525078 5.018711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243165 0.000000 3 F 5.953480 5.290803 0.000000 4 O 2.845746 4.925250 4.201544 0.000000 5 H 3.744248 5.129853 4.312245 0.981520 0.000000 6 N 7.596573 7.046608 4.060062 4.796842 4.075063 7 N 5.585004 6.060429 4.040085 2.739640 1.910061 8 N 5.634134 6.207250 2.976551 2.938639 2.485439 9 N 2.562897 5.663110 5.330224 4.203932 5.167918 10 N 9.352401 11.782796 12.260387 11.749230 12.726659 11 C 6.836852 6.576202 4.511507 4.002034 3.132334 12 C 6.901030 6.797424 3.013335 4.231652 3.727853 13 C 4.671951 6.140824 2.758308 2.414702 2.476512 14 C 3.356644 4.911289 2.959899 1.379209 1.913936 15 C 3.718802 3.692600 2.416279 2.485773 2.959133 16 C 3.616266 2.337382 3.602184 2.807889 3.191631 17 C 4.736469 1.344537 3.988221 4.126593 4.399245 18 C 5.665597 2.402249 3.558983 5.044647 5.344057 19 C 5.851973 3.582187 2.340037 4.856492 5.126547 20 C 5.129618 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873237 3.241229 2.400861 3.215016 22 C 1.743846 5.045216 4.666399 2.908898 3.875517 23 C 1.715030 6.072723 7.061669 4.514347 5.441288 24 C 2.543270 6.206711 6.654326 4.946137 5.920545 25 C 3.989324 7.224227 7.701195 6.400717 7.377530 26 C 4.705945 8.070594 9.034681 7.372545 8.335848 27 C 6.079799 9.156792 10.074790 8.703151 9.672938 28 C 6.767746 9.481591 9.963867 9.170440 10.148176 29 C 6.299428 8.779792 8.778465 8.418299 9.386522 30 C 4.984027 7.641301 7.569142 7.034648 8.002331 31 C 8.197327 10.738465 11.218641 10.596531 11.574142 32 H 7.351808 6.869616 5.485844 4.583910 3.632898 33 H 7.406730 7.254381 2.735848 4.923135 4.572844 34 H 3.017692 2.587305 4.481237 2.440353 2.839841 35 H 6.313073 2.662673 4.490376 6.026129 6.370778 36 H 3.734067 5.618583 3.033866 3.327351 4.060819 37 H 2.444776 6.687322 8.098558 5.282318 6.154100 38 H 4.431794 8.054505 9.373166 7.234159 8.165293 39 H 6.775813 9.898904 11.087530 9.497670 10.454933 40 H 7.123167 9.272788 8.918998 9.030480 9.980813 41 H 4.918317 7.248848 6.647718 6.580813 7.521122 42 H 5.268350 6.497234 2.224436 3.351889 3.512467 43 H 4.667078 6.968247 3.799081 2.601766 2.691059 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630795 6.149637 0.000000 10 N 15.700086 14.237179 13.664706 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339657 7.201550 14.603337 13 C 3.608974 2.433222 1.453643 4.891518 12.322271 14 C 4.483402 2.890712 2.442641 3.774997 11.368309 15 C 4.966187 3.797463 3.315753 3.605306 10.973522 16 C 5.589395 4.292459 4.233200 4.026349 11.131493 17 C 6.173283 5.240935 5.159067 4.839094 11.392809 18 C 6.439099 5.905149 5.525944 5.124997 11.274096 19 C 5.693685 5.403461 4.756963 5.071815 11.463974 20 C 4.805055 4.318279 3.555082 4.523857 11.465633 21 C 5.794075 4.354066 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187360 7.247057 7.169025 2.303136 7.766413 24 C 9.310729 7.570253 7.251712 1.377638 6.860399 25 C 10.641959 8.983434 8.579009 2.458567 5.385952 26 C 11.818001 10.044656 9.751690 3.743064 4.826412 27 C 13.053036 11.344689 10.983424 4.878416 3.505828 28 C 13.233964 11.694340 11.182579 5.072164 2.591219 29 C 12.203709 10.805771 10.184407 4.219818 3.506383 30 C 10.876508 9.433843 8.845792 2.835659 4.827577 31 C 14.593096 13.098942 12.550483 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197464 33 H 2.149049 3.226985 2.129020 7.346409 14.521548 34 H 5.902280 4.281500 4.497594 4.105150 11.208068 35 H 7.472416 6.986926 6.609105 5.580757 11.050843 36 H 6.048108 4.897399 4.045267 2.566002 9.703495 37 H 10.040378 8.016914 8.055382 3.346183 7.734631 38 H 11.857684 9.960249 9.809181 4.102894 5.626935 39 H 13.960909 12.182275 11.890206 5.843237 3.488146 40 H 12.523117 11.279122 10.552438 4.848434 3.489157 41 H 10.101782 8.806679 8.111401 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953971 12.122446 43 H 4.151282 2.777997 2.083207 5.076898 12.376339 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722388 4.145093 2.695377 1.567214 0.000000 16 C 5.119116 5.058557 3.898470 2.589745 1.478807 17 C 5.840242 5.742629 4.984930 3.820047 2.449963 18 C 6.404637 5.876226 5.301486 4.368021 2.816773 19 C 5.879504 4.964883 4.502340 3.883117 2.436574 20 C 4.945184 3.923185 3.175611 2.672040 1.469110 21 C 5.501304 4.801013 2.594303 1.467668 1.580075 22 C 6.623488 6.177549 3.870907 2.617309 2.687446 23 C 8.502749 8.397950 6.064489 4.789598 4.902268 24 C 8.809125 8.383293 6.024075 4.833443 4.741531 25 C 10.211659 9.655736 7.300491 6.185181 5.973808 26 C 11.292596 10.882777 8.498279 7.339366 7.182941 27 C 12.585344 12.073093 9.696015 8.585195 8.356601 28 C 12.903629 12.176259 9.858065 8.844193 8.509080 29 C 11.978361 11.101001 8.854029 7.920751 7.523656 30 C 10.614373 9.797960 7.527577 6.552805 6.198302 31 C 14.300184 13.511615 11.214434 10.236633 9.864597 32 H 1.080583 3.137030 4.464560 4.892513 5.502617 33 H 3.150809 1.079886 2.880078 4.054567 4.431669 34 H 5.195891 5.483391 4.174777 2.766820 2.218762 35 H 7.461608 6.923775 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267810 9.315377 7.002114 5.728810 5.881812 38 H 11.217757 11.003839 8.617459 7.404304 7.351767 39 H 13.433023 13.014271 10.619992 9.482266 9.289096 40 H 12.408875 11.374638 9.222759 8.393193 7.925091 41 H 9.943200 8.982216 6.796812 5.918973 5.502699 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180836 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724303 2.345947 1.333049 0.000000 21 C 2.639134 3.742174 4.081578 3.659907 2.647775 22 C 3.118964 4.178459 4.709148 4.631644 3.880467 23 C 4.785137 5.668900 6.416718 6.694776 6.158038 24 C 4.863311 5.629838 6.078375 6.235080 5.775624 25 C 6.109140 6.701977 6.964746 7.140291 6.829937 26 C 7.157710 7.722970 8.095730 8.395599 8.120359 27 C 8.362822 8.826844 9.066996 9.361593 9.176830 28 C 8.660503 9.039389 9.057538 9.244957 9.132615 29 C 7.824125 8.191374 8.068036 8.127029 8.012956 30 C 6.522363 6.990555 6.963766 6.999152 6.783694 31 C 10.020156 10.327416 10.262221 10.451530 10.408346 32 H 5.667121 6.319756 7.009592 6.635768 5.801748 33 H 5.513833 6.104634 5.988969 4.901060 3.914420 34 H 1.081343 2.107931 3.395056 3.852323 3.427163 35 H 3.307281 2.182487 1.088618 2.160071 3.324147 36 H 3.478052 4.396280 4.401356 3.723677 2.718980 37 H 5.620593 6.454104 7.289136 7.668452 7.171267 38 H 7.193211 7.819350 8.373739 8.754156 8.428578 39 H 9.210392 9.666825 9.977723 10.339395 10.163870 40 H 8.327826 8.616843 8.316776 8.281035 8.233414 41 H 5.995785 6.453117 6.283342 6.169532 5.937881 42 H 4.304063 5.235827 5.257136 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343034 9.050653 9.479270 10.912339 33 H 5.011420 6.459032 8.787383 8.609847 9.786636 34 H 2.953467 3.075176 4.323902 4.700230 6.035539 35 H 4.926034 5.369077 6.841649 6.419986 7.126875 36 H 1.084759 2.125343 4.475127 3.907340 4.938965 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725781 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475676 6.206997 7.351042 43 H 3.057451 4.072794 6.035222 6.085984 7.359065 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248397 13.644700 12.777356 11.402819 33 H 11.074522 12.194876 12.175700 11.024136 9.776411 34 H 6.941785 8.218885 8.687022 7.990274 6.669771 35 H 8.193553 9.051941 8.975024 8.017378 7.039096 36 H 6.269778 7.328698 7.303787 6.204601 4.915555 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631298 9.739452 9.746853 8.640156 7.374348 43 H 8.484740 9.690236 9.914095 8.977524 7.664052 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462525 4.166214 0.000000 34 H 10.077484 5.610830 6.084717 0.000000 35 H 10.094086 8.033229 6.981918 4.187722 0.000000 36 H 8.617837 6.902242 4.883700 3.962511 5.179998 37 H 6.628637 9.736494 9.759989 5.033676 7.658881 38 H 4.579181 11.773219 11.295929 6.817653 8.522642 39 H 2.673493 14.053230 13.177070 8.986850 9.937832 40 H 2.673744 13.256420 11.197353 8.613148 8.210465 41 H 4.593721 10.783827 8.886303 6.289747 6.408353 42 H 11.049291 5.198523 2.576442 4.789095 6.246651 43 H 11.269321 4.796670 3.546156 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633187 2.243273 0.000000 39 H 8.332286 4.693942 2.450941 0.000000 40 H 6.513258 6.336644 4.950816 4.297747 0.000000 41 H 4.096870 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477379 8.881620 10.716315 8.886714 43 H 3.193495 6.906271 8.548501 10.574655 9.391842 41 42 43 41 H 0.000000 42 H 6.536014 0.000000 43 H 7.008091 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200918 0.0637572 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3199926105 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000055 -0.000046 0.000029 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2243 180. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001012 0.000000137 -0.000000491 2 9 0.000000622 0.000001943 -0.000000475 3 9 0.000001404 -0.000000134 0.000000649 4 8 -0.000000467 -0.000000024 -0.000000150 5 1 -0.000000427 0.000000056 -0.000000232 6 7 0.000000844 -0.000000240 0.000000556 7 7 0.000000006 -0.000000203 0.000000074 8 7 0.000000423 -0.000000480 0.000000362 9 7 -0.000000229 -0.000000236 -0.000000019 10 7 -0.000000630 -0.000000458 0.000000004 11 6 0.000000366 0.000000040 0.000000083 12 6 0.000000906 -0.000000414 0.000000511 13 6 0.000000257 -0.000000717 0.000000394 14 6 0.000000089 -0.000000194 0.000000104 15 6 0.000000425 0.000000208 0.000000126 16 6 0.000000384 0.000000870 -0.000000198 17 6 0.000000775 0.000001390 -0.000000170 18 6 0.000001315 0.000001276 0.000000123 19 6 0.000001474 0.000000775 0.000000400 20 6 0.000001134 0.000000280 0.000000414 21 6 0.000000060 -0.000000245 0.000000090 22 6 -0.000000346 -0.000000131 -0.000000112 23 6 -0.000001231 0.000000049 -0.000000544 24 6 -0.000000719 -0.000000107 -0.000000290 25 6 -0.000000721 -0.000000210 -0.000000243 26 6 -0.000001199 -0.000000078 -0.000000495 27 6 -0.000001180 -0.000000236 -0.000000490 28 6 -0.000000632 -0.000000340 -0.000000211 29 6 -0.000000161 -0.000000459 0.000000043 30 6 -0.000000212 -0.000000356 0.000000059 31 6 -0.000000649 -0.000000460 -0.000000132 32 1 0.000000159 0.000000252 -0.000000004 33 1 0.000001255 -0.000000731 0.000000837 34 1 -0.000000107 0.000000984 -0.000000409 35 1 0.000001549 0.000001571 0.000000067 36 1 0.000000385 -0.000000573 0.000000389 37 1 -0.000001598 0.000000202 -0.000000789 38 1 -0.000001554 0.000000074 -0.000000720 39 1 -0.000001509 -0.000000076 -0.000000640 40 1 0.000000176 -0.000000600 0.000000323 41 1 0.000000118 -0.000000471 0.000000249 42 1 0.000000618 -0.000000882 0.000000615 43 1 -0.000000161 -0.000001052 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 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 0.000000098 RMS 0.000000019 Search for a local minimum. Step number 199 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 1.91D-11 DEPred=-5.69D-11 R=-3.36D-01 Trust test=-3.36D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-4.57972025D-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: 0.77750 0.22250 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 -0.00000 2.60336 R15 2.18736 0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 0.00000 -0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 -0.00000 0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 0.00000 1.99797 A10 2.15933 0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 0.00000 1.94635 A29 2.08083 0.00000 -0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 -0.00000 0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11431 0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 0.00000 -0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 -0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 -0.00000 0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 -0.00000 0.00000 0.00000 2.19497 A51 2.09899 0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 0.00000 2.12028 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 0.00000 -0.00000 0.00000 2.10877 A62 2.10150 0.00000 0.00000 -0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 -0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13973 D5 -0.81310 -0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 -0.00000 0.00000 0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 -0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 -0.00000 -0.00000 0.00000 0.00000 -3.02773 D22 1.18529 -0.00000 -0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 -0.00000 0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 -0.00000 0.00000 -0.00000 0.09529 D25 -1.97488 -0.00000 -0.00000 0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12561 0.00000 0.00000 -0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 -0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 -0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 0.00000 0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 0.00000 0.00000 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 0.00000 0.21177 D47 -2.85492 0.00000 -0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 -0.00000 0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 0.00000 -0.00000 0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 0.00000 0.00000 -0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 0.00000 -0.00000 -2.51650 D56 0.49314 0.00000 -0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 -0.00000 0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 0.00000 2.92332 D67 -2.84763 0.00000 -0.00000 0.00000 0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 -0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 -0.00000 0.00000 0.00000 2.69313 D73 2.76420 0.00000 0.00000 -0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09332 -0.00000 0.00001 -0.00002 -0.00001 -0.09333 D76 3.02135 -0.00000 0.00000 -0.00001 -0.00001 3.02134 D77 1.24516 0.00000 0.00000 -0.00001 -0.00001 1.24515 D78 -1.92337 -0.00000 0.00000 -0.00001 -0.00001 -1.92337 D79 -2.68964 0.00000 0.00000 -0.00001 -0.00001 -2.68965 D80 0.42502 -0.00000 0.00000 -0.00001 -0.00001 0.42501 D81 0.00550 0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D84 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00078 D85 -3.13926 0.00000 0.00002 0.00000 0.00002 -3.13924 D86 0.00233 0.00000 0.00002 0.00000 0.00002 0.00235 D87 0.00179 0.00000 0.00002 0.00000 0.00002 0.00181 D88 -3.13981 0.00000 0.00002 0.00000 0.00002 -3.13978 D89 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00053 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D93 -3.14153 0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00005 0.00000 -0.00000 0.00000 -0.00000 0.00005 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000013 0.000004 NO Predicted change in Energy=-3.695993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728842 5.277926 7.316783 2 9 0 -1.125660 7.880362 3.771386 3 9 0 3.832392 9.717966 3.954489 4 8 0 3.138732 5.678173 4.877462 5 1 0 3.377147 5.429819 3.958298 6 7 0 5.322730 7.403084 0.970477 7 7 0 4.498307 5.999966 2.520847 8 7 0 4.998403 7.112413 3.111058 9 7 0 2.015993 7.547898 8.471432 10 7 0 -0.444585 9.372473 15.439487 11 6 0 4.713122 6.224588 1.238917 12 6 0 5.480127 7.934840 2.169657 13 6 0 4.933350 7.261374 4.555584 14 6 0 3.529278 6.988475 5.058571 15 6 0 2.380159 8.045004 4.919175 16 6 0 1.043552 7.521114 4.564362 17 6 0 0.089447 8.349197 4.105281 18 6 0 0.282168 9.779928 4.196203 19 6 0 1.557755 10.217369 4.183390 20 6 0 2.589064 9.396525 4.382486 21 6 0 3.037553 7.616452 6.290602 22 6 0 2.288296 6.928969 7.362205 23 6 0 1.086613 5.483345 8.893703 24 6 0 1.331609 6.744124 9.356561 25 6 0 0.942202 7.293461 10.668427 26 6 0 0.248506 6.521574 11.607222 27 6 0 -0.110305 7.050879 12.833859 28 6 0 0.222754 8.373319 13.143671 29 6 0 0.915547 9.154625 12.215001 30 6 0 1.269243 8.614612 10.990449 31 6 0 -0.146580 8.926239 14.413879 32 1 0 4.420034 5.514106 0.479328 33 1 0 5.925488 8.891615 2.398543 34 1 0 0.837030 6.467213 4.690625 35 1 0 -0.579558 10.399913 4.437316 36 1 0 3.644167 8.421681 6.691009 37 1 0 0.575972 4.668839 9.384834 38 1 0 -0.017254 5.494919 11.384321 39 1 0 -0.647486 6.444851 13.554009 40 1 0 1.173506 10.179514 12.455415 41 1 0 1.805800 9.213436 10.265626 42 1 0 5.276798 8.258740 4.810331 43 1 0 5.594742 6.525075 5.018717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243157 0.000000 3 F 5.953478 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129851 4.312246 0.981520 0.000000 6 N 7.596574 7.046603 4.060063 4.796842 4.075064 7 N 5.585005 6.060425 4.040086 2.739640 1.910062 8 N 5.634136 6.207248 2.976552 2.938639 2.485439 9 N 2.562897 5.663122 5.330223 4.203931 5.167917 10 N 9.352401 11.782820 12.260386 11.749229 12.726658 11 C 6.836853 6.576196 4.511508 4.002035 3.132335 12 C 6.901032 6.797421 3.013336 4.231652 3.727853 13 C 4.671954 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911289 2.959898 1.379209 1.913936 15 C 3.718798 3.692600 2.416279 2.485772 2.959132 16 C 3.616260 2.337382 3.602184 2.807889 3.191628 17 C 4.736462 1.344537 3.988221 4.126593 4.399243 18 C 5.665589 2.402249 3.558983 5.044647 5.344056 19 C 5.851967 3.582187 2.340037 4.856493 5.126546 20 C 5.129614 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743846 5.045219 4.666398 2.908898 3.875517 23 C 1.715030 6.072724 7.061668 4.514348 5.441289 24 C 2.543270 6.206721 6.654325 4.946137 5.920545 25 C 3.989323 7.224243 7.701194 6.400717 7.377529 26 C 4.705945 8.070624 9.034682 7.372544 8.335847 27 C 6.079799 9.156823 10.074791 8.703150 9.672938 28 C 6.767746 9.481612 9.963867 9.170440 10.148175 29 C 6.299428 8.779801 8.778462 8.418299 9.386522 30 C 4.984027 7.641306 7.569138 7.034648 8.002331 31 C 8.197327 10.738488 11.218640 10.596531 11.574142 32 H 7.351808 6.869609 5.485846 4.583910 3.632898 33 H 7.406732 7.254379 2.735850 4.923135 4.572845 34 H 3.017687 2.587305 4.481237 2.440353 2.839838 35 H 6.313064 2.662673 4.490376 6.026129 6.370777 36 H 3.734068 5.618584 3.033863 3.327350 4.060819 37 H 2.444776 6.687319 8.098556 5.282319 6.154101 38 H 4.431794 8.054544 9.373169 7.234158 8.165292 39 H 6.775813 9.898943 11.087533 9.497669 10.454933 40 H 7.123167 9.272790 8.918994 9.030480 9.980813 41 H 4.918317 7.248841 6.647712 6.580814 7.521121 42 H 5.268354 6.497234 2.224435 3.351889 3.512467 43 H 4.667084 6.968246 3.799081 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630795 6.149636 0.000000 10 N 15.700085 14.237178 13.664704 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603335 13 C 3.608974 2.433222 1.453643 4.891516 12.322266 14 C 4.483401 2.890712 2.442641 3.774997 11.368308 15 C 4.966186 3.797461 3.315752 3.605310 10.973527 16 C 5.589392 4.292456 4.233199 4.026357 11.131506 17 C 6.173279 5.240932 5.159065 4.839105 11.392827 18 C 6.439096 5.905147 5.525943 5.125006 11.274113 19 C 5.693684 5.403460 4.756963 5.071820 11.463984 20 C 4.805054 4.318278 3.555082 4.523860 11.465638 21 C 5.794074 4.354066 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187360 7.247058 7.169026 2.303136 7.766413 24 C 9.310729 7.570253 7.251711 1.377638 6.860399 25 C 10.641959 8.983434 8.579007 2.458567 5.385952 26 C 11.818001 10.044655 9.751687 3.743064 4.826412 27 C 13.053036 11.344688 10.983421 4.878416 3.505829 28 C 13.233963 11.694339 11.182577 5.072164 2.591219 29 C 12.203708 10.805770 10.184406 4.219818 3.506383 30 C 10.876507 9.433843 8.845792 2.835659 4.827577 31 C 14.593095 13.098941 12.550481 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197464 33 H 2.149049 3.226985 2.129020 7.346408 14.521545 34 H 5.902276 4.281496 4.497592 4.105159 11.208082 35 H 7.472413 6.986923 6.609104 5.580767 11.050864 36 H 6.048108 4.897399 4.045267 2.566000 9.703492 37 H 10.040379 8.016915 8.055384 3.346183 7.734632 38 H 11.857684 9.960248 9.809178 4.102894 5.626936 39 H 13.960909 12.182273 11.890203 5.843237 3.488146 40 H 12.523116 11.279121 10.552438 4.848434 3.489157 41 H 10.101780 8.806679 8.111402 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953969 12.122441 43 H 4.151282 2.777997 2.083207 5.076894 12.376331 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722386 4.145092 2.695377 1.567214 0.000000 16 C 5.119112 5.058555 3.898470 2.589745 1.478807 17 C 5.840237 5.742626 4.984929 3.820047 2.449963 18 C 6.404634 5.876225 5.301486 4.368021 2.816773 19 C 5.879503 4.964882 4.502340 3.883117 2.436574 20 C 4.945183 3.923185 3.175611 2.672040 1.469110 21 C 5.501304 4.801013 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870907 2.617309 2.687447 23 C 8.502749 8.397951 6.064490 4.789599 4.902268 24 C 8.809125 8.383293 6.024074 4.833443 4.741533 25 C 10.211659 9.655735 7.300489 6.185181 5.973813 26 C 11.292597 10.882776 8.498274 7.339365 7.182949 27 C 12.585344 12.073091 9.696009 8.585194 8.356609 28 C 12.903629 12.176257 9.858061 8.844192 8.509085 29 C 11.978360 11.101000 8.854028 7.920750 7.523657 30 C 10.614372 9.797959 7.527577 6.552805 6.198302 31 C 14.300183 13.511613 11.214430 10.236632 9.864603 32 H 1.080583 3.137030 4.464560 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054567 4.431670 34 H 5.195887 5.483389 4.174777 2.766820 2.218762 35 H 7.461605 6.923774 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267811 9.315378 7.002116 5.728811 5.881810 38 H 11.217758 11.003837 8.617452 7.404303 7.351777 39 H 13.433024 13.014268 10.619985 9.482265 9.289106 40 H 12.408874 11.374637 9.222759 8.393193 7.925090 41 H 9.943199 8.982216 6.796815 5.918973 5.502695 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639135 3.742175 4.081578 3.659906 2.647774 22 C 3.118966 4.178461 4.709149 4.631644 3.880466 23 C 4.785138 5.668900 6.416717 6.694774 6.158036 24 C 4.863318 5.629846 6.078381 6.235084 5.775625 25 C 6.109150 6.701989 6.964757 7.140298 6.829940 26 C 7.157727 7.722994 8.095752 8.395613 8.120367 27 C 8.362839 8.826868 9.067019 9.361607 9.176837 28 C 8.660514 9.039406 9.057553 9.244966 9.132620 29 C 7.824130 8.191380 8.068041 8.127031 8.012956 30 C 6.522366 6.990558 6.963767 6.999152 6.783693 31 C 10.020168 10.327433 10.262237 10.451540 10.408350 32 H 5.667117 6.319751 7.009588 6.635766 5.801747 33 H 5.513832 6.104633 5.988968 4.901060 3.914421 34 H 1.081342 2.107931 3.395055 3.852324 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478052 4.396280 4.401355 3.723676 2.718978 37 H 5.620592 6.454101 7.289131 7.668448 7.171265 38 H 7.193234 7.819381 8.373768 8.754176 8.428589 39 H 9.210413 9.666855 9.977752 10.339414 10.163881 40 H 8.327827 8.616843 8.316774 8.281032 8.233411 41 H 5.995780 6.453109 6.283331 6.169522 5.937874 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228454 32 H 6.332615 7.343034 9.050654 9.479270 10.912339 33 H 5.011421 6.459032 8.787384 8.609847 9.786635 34 H 2.953469 3.075180 4.323904 4.700238 6.035550 35 H 4.926034 5.369079 6.841648 6.419993 7.126888 36 H 1.084759 2.125342 4.475127 3.907338 4.938962 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725781 4.038933 2.673717 2.143445 42 H 2.760065 4.148674 6.475677 6.206995 7.351039 43 H 3.057452 4.072794 6.035225 6.085982 7.359060 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248399 13.644700 12.777356 11.402819 33 H 11.074520 12.194873 12.175697 11.024134 9.776411 34 H 6.941803 8.218903 8.687034 7.990280 6.669776 35 H 8.193580 9.051969 8.975043 8.017384 7.039099 36 H 6.269774 7.328694 7.303784 6.204600 4.915554 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631292 9.739446 9.746849 8.640154 7.374348 43 H 8.484730 9.690225 9.914088 8.977522 7.664052 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462523 4.166214 0.000000 34 H 10.077498 5.610824 6.084716 0.000000 35 H 10.094106 8.033224 6.981918 4.187721 0.000000 36 H 8.617834 6.902242 4.883701 3.962512 5.179998 37 H 6.628637 9.736494 9.759991 5.033676 7.658876 38 H 4.579181 11.773222 11.295926 6.817677 8.522677 39 H 2.673493 14.053232 13.177066 8.986872 9.937868 40 H 2.673744 13.256418 11.197352 8.613150 8.210464 41 H 4.593721 10.783825 8.886304 6.289744 6.408342 42 H 11.049286 5.198523 2.576442 4.789095 6.246652 43 H 11.269314 4.796671 3.546156 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633183 2.243273 0.000000 39 H 8.332281 4.693942 2.450941 0.000000 40 H 6.513257 6.336644 4.950816 4.297747 0.000000 41 H 4.096871 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477381 8.881612 10.716308 8.886714 43 H 3.193496 6.906275 8.548487 10.574642 9.391844 41 42 43 41 H 0.000000 42 H 6.536017 0.000000 43 H 7.008097 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200915 0.0637572 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3198349176 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000022 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3322 3215. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1177 245. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000973 0.000000077 -0.000000497 2 9 0.000000615 0.000001945 -0.000000461 3 9 0.000001377 -0.000000134 0.000000630 4 8 -0.000000481 -0.000000008 -0.000000192 5 1 -0.000000413 0.000000044 -0.000000221 6 7 0.000000874 -0.000000175 0.000000417 7 7 0.000000074 -0.000000090 0.000000099 8 7 0.000000378 -0.000000485 0.000000340 9 7 -0.000000338 -0.000000206 -0.000000054 10 7 -0.000000662 -0.000000436 0.000000063 11 6 0.000000309 -0.000000039 0.000000166 12 6 0.000000879 -0.000000512 0.000000673 13 6 0.000000274 -0.000000703 0.000000356 14 6 0.000000048 -0.000000263 0.000000098 15 6 0.000000525 0.000000262 0.000000176 16 6 0.000000337 0.000000867 -0.000000190 17 6 0.000000761 0.000001385 -0.000000186 18 6 0.000001341 0.000001301 0.000000106 19 6 0.000001461 0.000000734 0.000000381 20 6 0.000001131 0.000000303 0.000000394 21 6 0.000000111 -0.000000231 0.000000111 22 6 -0.000000351 -0.000000123 -0.000000073 23 6 -0.000001170 0.000000060 -0.000000537 24 6 -0.000000712 -0.000000107 -0.000000329 25 6 -0.000000721 -0.000000207 -0.000000258 26 6 -0.000001223 -0.000000085 -0.000000443 27 6 -0.000001157 -0.000000045 -0.000000455 28 6 -0.000000682 -0.000000305 -0.000000091 29 6 -0.000000231 -0.000000553 0.000000182 30 6 -0.000000199 -0.000000320 0.000000102 31 6 -0.000000533 -0.000000592 -0.000000468 32 1 0.000000162 0.000000258 -0.000000042 33 1 0.000001250 -0.000000718 0.000000821 34 1 -0.000000108 0.000000973 -0.000000412 35 1 0.000001558 0.000001581 0.000000092 36 1 0.000000381 -0.000000575 0.000000390 37 1 -0.000001584 0.000000194 -0.000000788 38 1 -0.000001613 0.000000083 -0.000000756 39 1 -0.000001561 -0.000000056 -0.000000697 40 1 0.000000232 -0.000000646 0.000000323 41 1 0.000000184 -0.000000492 0.000000262 42 1 0.000000601 -0.000000911 0.000000617 43 1 -0.000000149 -0.000001051 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 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 0.000000267 RMS 0.000000050 Search for a local minimum. Step number 200 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -4.87D-11 DEPred=-3.70D-12 R= 1.32D+01 Trust test= 1.32D+01 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-6.99333487D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15967 0.84033 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 0.00000 -0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 0.00000 2.79454 R24 2.77622 0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 0.00000 2.79165 R33 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 -0.00000 1.90778 A6 2.09494 0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 -0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 -0.00000 0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 0.00000 2.06208 A39 2.17257 0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 0.00000 2.05395 A42 2.11432 0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 0.00000 -0.00000 2.10718 A44 2.18920 0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 0.00000 -0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 -0.00000 0.00000 -0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 0.00000 -0.00799 D4 3.13973 -0.00000 0.00000 -0.00000 0.00000 3.13973 D5 -0.81310 0.00000 0.00000 -0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 -0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 0.00000 -0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 -0.00000 0.00000 0.00000 -3.02773 D22 1.18529 -0.00000 -0.00000 0.00000 0.00000 1.18529 D23 2.25164 -0.00000 0.00000 0.00000 0.00000 2.25164 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 0.00000 -0.00000 -0.00000 -3.12561 D28 0.00156 0.00000 0.00000 -0.00000 0.00000 0.00156 D29 -3.14051 0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 -0.00000 0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 -0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00000 0.00000 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 0.00000 -0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 -0.00000 0.00000 -0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 0.00000 -0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 0.00000 -0.00000 0.49314 D57 1.19642 0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 -0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 0.00000 -0.03863 D63 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 -0.00000 0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 0.00000 0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09333 -0.00000 0.00001 -0.00001 0.00000 -0.09332 D76 3.02134 0.00000 0.00001 -0.00001 0.00000 3.02134 D77 1.24515 -0.00000 0.00001 -0.00001 0.00000 1.24515 D78 -1.92337 0.00000 0.00001 -0.00001 0.00000 -1.92337 D79 -2.68965 -0.00000 0.00001 -0.00001 0.00000 -2.68965 D80 0.42501 -0.00000 0.00001 -0.00001 0.00000 0.42501 D81 0.00550 0.00000 -0.00000 0.00000 -0.00000 0.00550 D82 -3.13558 -0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14029 D84 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13924 -0.00000 -0.00002 0.00000 -0.00002 -3.13926 D86 0.00235 -0.00000 -0.00002 0.00000 -0.00002 0.00233 D87 0.00181 -0.00000 -0.00002 0.00000 -0.00002 0.00179 D88 -3.13978 -0.00000 -0.00002 0.00000 -0.00002 -3.13980 D89 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D99 3.14098 0.00000 0.00000 -0.00000 0.00000 3.14098 D100 -0.00040 0.00000 0.00000 -0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.732436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728850 5.277924 7.316786 2 9 0 -1.125662 7.880354 3.771389 3 9 0 3.832387 9.717967 3.954486 4 8 0 3.138735 5.678173 4.877463 5 1 0 3.377150 5.429820 3.958299 6 7 0 5.322728 7.403086 0.970475 7 7 0 4.498309 5.999968 2.520847 8 7 0 4.998402 7.112416 3.111057 9 7 0 2.015993 7.547899 8.471432 10 7 0 -0.444586 9.372473 15.439486 11 6 0 4.713122 6.224589 1.238917 12 6 0 5.480125 7.934843 2.169655 13 6 0 4.933350 7.261378 4.555583 14 6 0 3.529279 6.988476 5.058571 15 6 0 2.380158 8.045004 4.919175 16 6 0 1.043552 7.521111 4.564364 17 6 0 0.089445 8.349191 4.105283 18 6 0 0.282163 9.779922 4.196203 19 6 0 1.557750 10.217365 4.183388 20 6 0 2.589060 9.396524 4.382485 21 6 0 3.037554 7.616453 6.290602 22 6 0 2.288299 6.928970 7.362206 23 6 0 1.086620 5.483344 8.893705 24 6 0 1.331611 6.744124 9.356561 25 6 0 0.942203 7.293461 10.668427 26 6 0 0.248490 6.521580 11.607214 27 6 0 -0.110322 7.050886 12.833851 28 6 0 0.222753 8.373319 13.143671 29 6 0 0.915563 9.154620 12.215008 30 6 0 1.269259 8.614607 10.990456 31 6 0 -0.146581 8.926239 14.413878 32 1 0 4.420035 5.514106 0.479329 33 1 0 5.925484 8.891619 2.398540 34 1 0 0.837032 6.467209 4.690629 35 1 0 -0.579563 10.399906 4.437317 36 1 0 3.644167 8.421684 6.691008 37 1 0 0.575983 4.668836 9.384838 38 1 0 -0.017285 5.494931 11.384306 39 1 0 -0.647516 6.444862 13.553995 40 1 0 1.173535 10.179504 12.455428 41 1 0 1.805828 9.213427 10.265638 42 1 0 5.276796 8.258745 4.810329 43 1 0 5.594744 6.525080 5.018717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243159 0.000000 3 F 5.953479 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129851 4.312246 0.981520 0.000000 6 N 7.596574 7.046605 4.060063 4.796842 4.075064 7 N 5.585005 6.060425 4.040086 2.739640 1.910062 8 N 5.634136 6.207248 2.976552 2.938639 2.485439 9 N 2.562897 5.663120 5.330223 4.203931 5.167917 10 N 9.352401 11.782817 12.260387 11.749229 12.726658 11 C 6.836852 6.576197 4.511508 4.002035 3.132335 12 C 6.901031 6.797422 3.013336 4.231652 3.727853 13 C 4.671954 6.140824 2.758308 2.414702 2.476512 14 C 3.356645 4.911289 2.959898 1.379209 1.913936 15 C 3.718799 3.692600 2.416279 2.485773 2.959132 16 C 3.616261 2.337382 3.602184 2.807889 3.191629 17 C 4.736463 1.344537 3.988221 4.126593 4.399243 18 C 5.665591 2.402249 3.558983 5.044647 5.344056 19 C 5.851968 3.582187 2.340037 4.856492 5.126546 20 C 5.129615 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873237 3.241228 2.400860 3.215016 22 C 1.743846 5.045218 4.666398 2.908898 3.875517 23 C 1.715031 6.072724 7.061668 4.514348 5.441289 24 C 2.543270 6.206719 6.654325 4.946137 5.920545 25 C 3.989323 7.224240 7.701194 6.400717 7.377530 26 C 4.705945 8.070608 9.034681 7.372544 8.335848 27 C 6.079799 9.156809 10.074790 8.703150 9.672938 28 C 6.767746 9.481609 9.963867 9.170440 10.148175 29 C 6.299427 8.779809 8.778465 8.418299 9.386522 30 C 4.984027 7.641316 7.569141 7.034648 8.002331 31 C 8.197327 10.738485 11.218641 10.596531 11.574142 32 H 7.351808 6.869610 5.485845 4.583910 3.632898 33 H 7.406732 7.254381 2.735850 4.923135 4.572845 34 H 3.017688 2.587305 4.481237 2.440353 2.839839 35 H 6.313066 2.662673 4.490376 6.026129 6.370777 36 H 3.734068 5.618584 3.033864 3.327350 4.060819 37 H 2.444776 6.687320 8.098556 5.282319 6.154101 38 H 4.431794 8.054518 9.373166 7.234159 8.165293 39 H 6.775813 9.898921 11.087530 9.497670 10.454933 40 H 7.123167 9.272806 8.918998 9.030479 9.980813 41 H 4.918317 7.248862 6.647717 6.580813 7.521121 42 H 5.268353 6.497234 2.224435 3.351889 3.512467 43 H 4.667083 6.968246 3.799081 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630795 6.149636 0.000000 10 N 15.700085 14.237178 13.664704 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603335 13 C 3.608974 2.433222 1.453643 4.891517 12.322267 14 C 4.483401 2.890711 2.442641 3.774997 11.368308 15 C 4.966187 3.797461 3.315753 3.605309 10.973527 16 C 5.589393 4.292456 4.233199 4.026355 11.131504 17 C 6.173280 5.240932 5.159066 4.839102 11.392825 18 C 6.439097 5.905146 5.525943 5.125004 11.274111 19 C 5.693684 5.403459 4.756963 5.071819 11.463984 20 C 4.805054 4.318278 3.555082 4.523860 11.465638 21 C 5.794074 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187360 7.247057 7.169026 2.303136 7.766413 24 C 9.310729 7.570253 7.251712 1.377638 6.860399 25 C 10.641959 8.983434 8.579008 2.458567 5.385952 26 C 11.818001 10.044656 9.751689 3.743064 4.826412 27 C 13.053036 11.344688 10.983422 4.878416 3.505829 28 C 13.233963 11.694339 11.182578 5.072164 2.591219 29 C 12.203708 10.805770 10.184405 4.219818 3.506383 30 C 10.876507 9.433842 8.845791 2.835659 4.827577 31 C 14.593095 13.098941 12.550481 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197464 33 H 2.149049 3.226985 2.129020 7.346409 14.521546 34 H 5.902277 4.281497 4.497593 4.105157 11.208079 35 H 7.472413 6.986923 6.609104 5.580765 11.050863 36 H 6.048108 4.897399 4.045267 2.566000 9.703492 37 H 10.040379 8.016915 8.055383 3.346183 7.734631 38 H 11.857684 9.960249 9.809181 4.102894 5.626936 39 H 13.960909 12.182274 11.890205 5.843237 3.488146 40 H 12.523116 11.279120 10.552436 4.848434 3.489157 41 H 10.101781 8.806677 8.111400 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953970 12.122442 43 H 4.151282 2.777997 2.083207 5.076895 12.376332 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722387 4.145093 2.695377 1.567214 0.000000 16 C 5.119112 5.058556 3.898470 2.589745 1.478807 17 C 5.840238 5.742627 4.984929 3.820047 2.449963 18 C 6.404634 5.876225 5.301486 4.368021 2.816773 19 C 5.879503 4.964883 4.502340 3.883117 2.436574 20 C 4.945183 3.923186 3.175611 2.672040 1.469110 21 C 5.501304 4.801013 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870907 2.617309 2.687446 23 C 8.502749 8.397951 6.064490 4.789599 4.902267 24 C 8.809125 8.383293 6.024074 4.833443 4.741533 25 C 10.211659 9.655736 7.300489 6.185181 5.973812 26 C 11.292597 10.882777 8.498277 7.339366 7.182944 27 C 12.585344 12.073092 9.696012 8.585194 8.356605 28 C 12.903629 12.176257 9.858062 8.844192 8.509084 29 C 11.978360 11.101000 8.854026 7.920750 7.523660 30 C 10.614372 9.797959 7.527574 6.552805 6.198306 31 C 14.300183 13.511613 11.214430 10.236632 9.864602 32 H 1.080583 3.137030 4.464560 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054568 4.431670 34 H 5.195888 5.483390 4.174777 2.766820 2.218762 35 H 7.461605 6.923774 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267811 9.315378 7.002116 5.728811 5.881811 38 H 11.217757 11.003839 8.617458 7.404304 7.351770 39 H 13.433024 13.014270 10.619990 9.482266 9.289100 40 H 12.408874 11.374636 9.222755 8.393193 7.925095 41 H 9.943199 8.982214 6.796809 5.918973 5.502702 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742175 4.081578 3.659906 2.647775 22 C 3.118965 4.178461 4.709149 4.631644 3.880467 23 C 4.785138 5.668900 6.416717 6.694775 6.158037 24 C 4.863316 5.629844 6.078380 6.235083 5.775625 25 C 6.109147 6.701987 6.964755 7.140297 6.829940 26 C 7.157718 7.722981 8.095740 8.395605 8.120362 27 C 8.362831 8.826857 9.067008 9.361600 9.176833 28 C 8.660512 9.039403 9.057551 9.244965 9.132619 29 C 7.824135 8.191387 8.068049 8.127038 8.012960 30 C 6.522372 6.990566 6.963777 6.999159 6.783697 31 C 10.020166 10.327431 10.262236 10.451539 10.408350 32 H 5.667117 6.319751 7.009588 6.635765 5.801747 33 H 5.513833 6.104634 5.988969 4.901061 3.914421 34 H 1.081342 2.107931 3.395055 3.852324 3.427163 35 H 3.307281 2.182487 1.088618 2.160071 3.324147 36 H 3.478052 4.396280 4.401356 3.723677 2.718979 37 H 5.620592 6.454102 7.289133 7.668450 7.171266 38 H 7.193218 7.819359 8.373747 8.754161 8.428580 39 H 9.210401 9.666838 9.977735 10.339403 10.163874 40 H 8.327835 8.616857 8.316790 8.281044 8.233418 41 H 5.995793 6.453128 6.283352 6.169538 5.937884 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332615 7.343033 9.050654 9.479270 10.912339 33 H 5.011421 6.459032 8.787384 8.609847 9.786636 34 H 2.953468 3.075179 4.323903 4.700236 6.035547 35 H 4.926034 5.369079 6.841648 6.419992 7.126886 36 H 1.084759 2.125342 4.475127 3.907339 4.938963 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725781 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475677 6.206996 7.351040 43 H 3.057452 4.072794 6.035224 6.085982 7.359061 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248398 13.644700 12.777356 11.402819 33 H 11.074522 12.194875 12.175698 11.024134 9.776410 34 H 6.941793 8.218894 8.687032 7.990283 6.669780 35 H 8.193565 9.051956 8.975041 8.017395 7.039110 36 H 6.269776 7.328696 7.303784 6.204599 4.915552 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631295 9.739449 9.746849 8.640152 7.374345 43 H 8.484736 9.690231 9.914089 8.977518 7.664047 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462523 4.166214 0.000000 34 H 10.077495 5.610826 6.084717 0.000000 35 H 10.094105 8.033224 6.981919 4.187721 0.000000 36 H 8.617834 6.902242 4.883701 3.962512 5.179999 37 H 6.628637 9.736494 9.759991 5.033676 7.658878 38 H 4.579181 11.773220 11.295928 6.817661 8.522652 39 H 2.673493 14.053231 13.177069 8.986860 9.937848 40 H 2.673744 13.256419 11.197351 8.613157 8.210484 41 H 4.593721 10.783826 8.886302 6.289755 6.408366 42 H 11.049287 5.198523 2.576442 4.789095 6.246652 43 H 11.269314 4.796671 3.546156 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633186 2.243273 0.000000 39 H 8.332284 4.693942 2.450941 0.000000 40 H 6.513255 6.336644 4.950816 4.297747 0.000000 41 H 4.096868 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477381 8.881618 10.716312 8.886710 43 H 3.193496 6.906274 8.548497 10.574650 9.391836 41 42 43 41 H 0.000000 42 H 6.536011 0.000000 43 H 7.008087 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200916 0.0637572 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3198570471 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000015 -0.000011 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3104 2922. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001017 0.000000113 -0.000000507 2 9 0.000000577 0.000001927 -0.000000477 3 9 0.000001353 -0.000000135 0.000000645 4 8 -0.000000470 -0.000000024 -0.000000207 5 1 -0.000000418 0.000000045 -0.000000206 6 7 0.000000869 -0.000000206 0.000000478 7 7 0.000000026 -0.000000169 0.000000068 8 7 0.000000407 -0.000000438 0.000000380 9 7 -0.000000249 -0.000000228 -0.000000034 10 7 -0.000000618 -0.000000494 -0.000000055 11 6 0.000000342 0.000000011 0.000000140 12 6 0.000000892 -0.000000504 0.000000563 13 6 0.000000234 -0.000000698 0.000000400 14 6 0.000000027 -0.000000218 0.000000106 15 6 0.000000489 0.000000265 0.000000143 16 6 0.000000353 0.000000893 -0.000000178 17 6 0.000000813 0.000001352 -0.000000176 18 6 0.000001313 0.000001302 0.000000088 19 6 0.000001511 0.000000752 0.000000380 20 6 0.000001150 0.000000273 0.000000425 21 6 0.000000108 -0.000000237 0.000000143 22 6 -0.000000345 -0.000000138 -0.000000113 23 6 -0.000001179 0.000000077 -0.000000563 24 6 -0.000000741 -0.000000112 -0.000000287 25 6 -0.000000719 -0.000000189 -0.000000247 26 6 -0.000001175 -0.000000084 -0.000000487 27 6 -0.000001148 -0.000000150 -0.000000454 28 6 -0.000000667 -0.000000354 -0.000000154 29 6 -0.000000205 -0.000000468 0.000000101 30 6 -0.000000233 -0.000000377 0.000000048 31 6 -0.000000623 -0.000000453 -0.000000171 32 1 0.000000165 0.000000260 -0.000000026 33 1 0.000001246 -0.000000721 0.000000837 34 1 -0.000000109 0.000000978 -0.000000424 35 1 0.000001551 0.000001589 0.000000093 36 1 0.000000376 -0.000000573 0.000000387 37 1 -0.000001596 0.000000195 -0.000000791 38 1 -0.000001577 0.000000074 -0.000000736 39 1 -0.000001526 -0.000000067 -0.000000661 40 1 0.000000196 -0.000000624 0.000000324 41 1 0.000000143 -0.000000475 0.000000246 42 1 0.000000605 -0.000000903 0.000000614 43 1 -0.000000131 -0.000001069 0.000000344 ------------------------------------------------------------------- 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 0.000000042 RMS 0.000000008 Search for a local minimum. Step number 201 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 3.05D-11 DEPred=-1.73D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 3.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-8.05461788D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.02500 -0.02500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 -0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 -0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 -0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 0.00000 -0.00000 2.03223 A27 2.15126 0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 -0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 -0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 -0.00000 0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D5 -0.81310 -0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 -0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25164 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 0.00000 -0.00000 -0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 0.00000 0.00000 -0.92431 D37 2.85795 -0.00000 -0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 0.00000 0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 0.00000 0.00000 2.92332 D67 -2.84763 -0.00000 -0.00000 0.00000 0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 -0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 -0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09332 -0.00000 0.00000 -0.00000 -0.00000 -0.09333 D76 3.02134 -0.00000 0.00000 -0.00000 -0.00000 3.02134 D77 1.24515 -0.00000 0.00000 -0.00000 -0.00000 1.24514 D78 -1.92337 -0.00000 0.00000 -0.00000 -0.00000 -1.92338 D79 -2.68965 -0.00000 0.00000 -0.00000 -0.00000 -2.68966 D80 0.42501 -0.00000 0.00000 -0.00000 -0.00000 0.42501 D81 0.00550 0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14029 D84 -0.00079 0.00000 -0.00000 0.00000 0.00000 -0.00079 D85 -3.13926 0.00000 -0.00000 0.00000 0.00000 -3.13926 D86 0.00233 -0.00000 -0.00000 0.00000 0.00000 0.00233 D87 0.00179 -0.00000 -0.00000 0.00000 0.00000 0.00179 D88 -3.13980 -0.00000 -0.00000 0.00000 -0.00000 -3.13980 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 -0.00000 -0.00000 0.00000 0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D100 -0.00040 0.00000 0.00000 -0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 -0.00000 0.00000 0.00000 0.00016 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000004 0.000004 NO Predicted change in Energy=-2.244681D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728842 5.277927 7.316784 2 9 0 -1.125662 7.880350 3.771380 3 9 0 3.832385 9.717967 3.954485 4 8 0 3.138735 5.678174 4.877464 5 1 0 3.377151 5.429820 3.958301 6 7 0 5.322733 7.403086 0.970478 7 7 0 4.498311 5.999968 2.520849 8 7 0 4.998404 7.112417 3.111060 9 7 0 2.015991 7.547900 8.471432 10 7 0 -0.444576 9.372470 15.439492 11 6 0 4.713126 6.224589 1.238919 12 6 0 5.480128 7.934843 2.169658 13 6 0 4.933349 7.261380 4.555586 14 6 0 3.529277 6.988478 5.058572 15 6 0 2.380156 8.045004 4.919174 16 6 0 1.043551 7.521109 4.564360 17 6 0 0.089444 8.349189 4.105276 18 6 0 0.282161 9.779920 4.196196 19 6 0 1.557747 10.217364 4.183383 20 6 0 2.589058 9.396524 4.382482 21 6 0 3.037550 7.616455 6.290602 22 6 0 2.288294 6.928972 7.362205 23 6 0 1.086614 5.483346 8.893703 24 6 0 1.331608 6.744125 9.356561 25 6 0 0.942202 7.293462 10.668428 26 6 0 0.248489 6.521581 11.607215 27 6 0 -0.110320 7.050886 12.833853 28 6 0 0.222758 8.373318 13.143674 29 6 0 0.915568 9.154619 12.215011 30 6 0 1.269262 8.614606 10.990458 31 6 0 -0.146574 8.926237 14.413883 32 1 0 4.420041 5.514106 0.479331 33 1 0 5.925487 8.891619 2.398543 34 1 0 0.837031 6.467208 4.690625 35 1 0 -0.579567 10.399903 4.437307 36 1 0 3.644162 8.421687 6.691008 37 1 0 0.575976 4.668839 9.384836 38 1 0 -0.017288 5.494932 11.384306 39 1 0 -0.647515 6.444862 13.553997 40 1 0 1.173542 10.179502 12.455433 41 1 0 1.805832 9.213426 10.265641 42 1 0 5.276794 8.258747 4.810331 43 1 0 5.594743 6.525083 5.018720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243156 0.000000 3 F 5.953478 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129849 4.312245 0.981520 0.000000 6 N 7.596574 7.046604 4.060063 4.796843 4.075064 7 N 5.585005 6.060423 4.040085 2.739640 1.910062 8 N 5.634137 6.207247 2.976551 2.938640 2.485440 9 N 2.562897 5.663126 5.330224 4.203931 5.167917 10 N 9.352401 11.782832 12.260389 11.749229 12.726658 11 C 6.836853 6.576195 4.511507 4.002035 3.132335 12 C 6.901032 6.797421 3.013336 4.231653 3.727854 13 C 4.671955 6.140823 2.758308 2.414702 2.476512 14 C 3.356645 4.911289 2.959898 1.379209 1.913936 15 C 3.718797 3.692600 2.416279 2.485772 2.959132 16 C 3.616258 2.337382 3.602184 2.807889 3.191628 17 C 4.736460 1.344537 3.988220 4.126593 4.399242 18 C 5.665588 2.402249 3.558983 5.044647 5.344055 19 C 5.851966 3.582187 2.340037 4.856492 5.126545 20 C 5.129613 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743845 5.045220 4.666398 2.908897 3.875517 23 C 1.715031 6.072725 7.061668 4.514348 5.441288 24 C 2.543270 6.206724 6.654325 4.946137 5.920545 25 C 3.989323 7.224249 7.701195 6.400717 7.377529 26 C 4.705945 8.070617 9.034681 7.372544 8.335847 27 C 6.079799 9.156819 10.074791 8.703150 9.672938 28 C 6.767746 9.481622 9.963869 9.170439 10.148175 29 C 6.299427 8.779823 8.778467 8.418298 9.386521 30 C 4.984027 7.641327 7.569143 7.034648 8.002331 31 C 8.197326 10.738499 11.218643 10.596530 11.574142 32 H 7.351808 6.869608 5.485844 4.583910 3.632899 33 H 7.406732 7.254381 2.735851 4.923136 4.572845 34 H 3.017685 2.587305 4.481237 2.440353 2.839838 35 H 6.313064 2.662673 4.490376 6.026129 6.370776 36 H 3.734068 5.618584 3.033864 3.327350 4.060819 37 H 2.444776 6.687321 8.098556 5.282319 6.154101 38 H 4.431794 8.054523 9.373166 7.234159 8.165293 39 H 6.775813 9.898931 11.087531 9.497670 10.454933 40 H 7.123167 9.272821 8.919000 9.030479 9.980812 41 H 4.918317 7.248874 6.647719 6.580812 7.521121 42 H 5.268354 6.497234 2.224435 3.351889 3.512467 43 H 4.667084 6.968245 3.799081 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630794 6.149636 0.000000 10 N 15.700085 14.237177 13.664703 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603334 13 C 3.608974 2.433222 1.453643 4.891515 12.322264 14 C 4.483402 2.890711 2.442641 3.774997 11.368308 15 C 4.966187 3.797461 3.315753 3.605311 10.973530 16 C 5.589393 4.292455 4.233199 4.026359 11.131511 17 C 6.173279 5.240930 5.159065 4.839108 11.392837 18 C 6.439096 5.905145 5.525942 5.125010 11.274124 19 C 5.693684 5.403458 4.756963 5.071823 11.463993 20 C 4.805054 4.318277 3.555082 4.523862 11.465643 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247057 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860399 25 C 10.641959 8.983433 8.579007 2.458567 5.385952 26 C 11.818002 10.044655 9.751688 3.743064 4.826412 27 C 13.053036 11.344688 10.983421 4.878416 3.505829 28 C 13.233963 11.694338 11.182576 5.072164 2.591219 29 C 12.203708 10.805769 10.184403 4.219818 3.506383 30 C 10.876507 9.433842 8.845790 2.835659 4.827576 31 C 14.593095 13.098940 12.550480 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197465 33 H 2.149049 3.226985 2.129020 7.346409 14.521545 34 H 5.902277 4.281496 4.497593 4.105161 11.208086 35 H 7.472413 6.986922 6.609104 5.580771 11.050878 36 H 6.048108 4.897399 4.045267 2.565999 9.703491 37 H 10.040379 8.016915 8.055384 3.346183 7.734631 38 H 11.857684 9.960249 9.809180 4.102894 5.626935 39 H 13.960909 12.182274 11.890204 5.843238 3.488146 40 H 12.523116 11.279119 10.552435 4.848434 3.489157 41 H 10.101781 8.806677 8.111399 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953968 12.122438 43 H 4.151282 2.777997 2.083207 5.076892 12.376326 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722386 4.145093 2.695377 1.567214 0.000000 16 C 5.119112 5.058556 3.898470 2.589745 1.478807 17 C 5.840236 5.742627 4.984929 3.820047 2.449963 18 C 6.404632 5.876225 5.301486 4.368021 2.816774 19 C 5.879502 4.964883 4.502340 3.883117 2.436574 20 C 4.945182 3.923186 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397951 6.064490 4.789599 4.902267 24 C 8.809125 8.383293 6.024073 4.833443 4.741534 25 C 10.211660 9.655735 7.300488 6.185181 5.973814 26 C 11.292597 10.882777 8.498276 7.339366 7.182946 27 C 12.585344 12.073091 9.696010 8.585194 8.356607 28 C 12.903629 12.176257 9.858059 8.844192 8.509087 29 C 11.978361 11.100999 8.854023 7.920749 7.523663 30 C 10.614372 9.797958 7.527572 6.552804 6.198309 31 C 14.300183 13.511612 11.214427 10.236632 9.864605 32 H 1.080583 3.137030 4.464561 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195887 5.483390 4.174777 2.766820 2.218762 35 H 7.461604 6.923774 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267811 9.315378 7.002116 5.728811 5.881810 38 H 11.217758 11.003839 8.617457 7.404304 7.351771 39 H 13.433024 13.014270 10.619988 9.482265 9.289102 40 H 12.408874 11.374635 9.222752 8.393192 7.925099 41 H 9.943199 8.982214 6.796807 5.918972 5.502706 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892871 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659906 2.647775 22 C 3.118966 4.178462 4.709150 4.631645 3.880467 23 C 4.785138 5.668901 6.416718 6.694775 6.158037 24 C 4.863319 5.629848 6.078384 6.235086 5.775626 25 C 6.109152 6.701994 6.964763 7.140302 6.829943 26 C 7.157722 7.722987 8.095746 8.395609 8.120365 27 C 8.362837 8.826865 9.067016 9.361605 9.176836 28 C 8.660519 9.039413 9.057562 9.244973 9.132623 29 C 7.824142 8.191398 8.068061 8.127046 8.012964 30 C 6.522378 6.990576 6.963787 6.999166 6.783701 31 C 10.020173 10.327442 10.262247 10.451547 10.408354 32 H 5.667116 6.319750 7.009586 6.635764 5.801746 33 H 5.513834 6.104635 5.988970 4.901062 3.914423 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396281 4.401356 3.723677 2.718978 37 H 5.620593 6.454103 7.289133 7.668449 7.171265 38 H 7.193221 7.819364 8.373752 8.754164 8.428582 39 H 9.210406 9.666845 9.977743 10.339408 10.163877 40 H 8.327843 8.616869 8.316804 8.281054 8.233424 41 H 5.995800 6.453138 6.283363 6.169546 5.937889 42 H 4.304063 5.235827 5.257137 4.249772 2.949834 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332615 7.343034 9.050654 9.479271 10.912340 33 H 5.011421 6.459032 8.787384 8.609847 9.786635 34 H 2.953469 3.075180 4.323904 4.700239 6.035552 35 H 4.926034 5.369080 6.841649 6.419997 7.126895 36 H 1.084759 2.125342 4.475127 3.907338 4.938962 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725781 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475677 6.206994 7.351038 43 H 3.057452 4.072794 6.035224 6.085980 7.359058 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248398 13.644701 12.777357 11.402820 33 H 11.074521 12.194874 12.175697 11.024133 9.776409 34 H 6.941798 8.218900 8.687038 7.990290 6.669786 35 H 8.193573 9.051966 8.975054 8.017409 7.039122 36 H 6.269775 7.328695 7.303783 6.204597 4.915551 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631294 9.739447 9.746847 8.640149 7.374342 43 H 8.484733 9.690227 9.914084 8.977513 7.664043 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462522 4.166214 0.000000 34 H 10.077502 5.610825 6.084718 0.000000 35 H 10.094119 8.033222 6.981920 4.187721 0.000000 36 H 8.617833 6.902242 4.883701 3.962512 5.179999 37 H 6.628637 9.736494 9.759991 5.033676 7.658878 38 H 4.579181 11.773221 11.295928 6.817664 8.522657 39 H 2.673493 14.053231 13.177068 8.986865 9.937857 40 H 2.673744 13.256420 11.197350 8.613165 8.210500 41 H 4.593721 10.783827 8.886301 6.289761 6.408380 42 H 11.049284 5.198523 2.576441 4.789096 6.246652 43 H 11.269309 4.796671 3.546155 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633186 2.243273 0.000000 39 H 8.332283 4.693942 2.450941 0.000000 40 H 6.513253 6.336644 4.950816 4.297747 0.000000 41 H 4.096866 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477381 8.881617 10.716311 8.886707 43 H 3.193496 6.906274 8.548496 10.574647 9.391830 41 42 43 41 H 0.000000 42 H 6.536008 0.000000 43 H 7.008082 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200914 0.0637571 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3197330551 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2717. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2717. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2335 1821. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 2 cycles NFock= 2 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 -0.000000981 0.000000123 -0.000000479 2 9 0.000000532 0.000001919 -0.000000476 3 9 0.000001350 -0.000000124 0.000000652 4 8 -0.000000459 -0.000000013 -0.000000198 5 1 -0.000000417 0.000000032 -0.000000212 6 7 0.000000824 -0.000000208 0.000000532 7 7 0.000000009 -0.000000250 0.000000050 8 7 0.000000432 -0.000000395 0.000000393 9 7 -0.000000289 -0.000000209 -0.000000094 10 7 -0.000000628 -0.000000506 -0.000000115 11 6 0.000000356 0.000000055 0.000000120 12 6 0.000000926 -0.000000504 0.000000487 13 6 0.000000225 -0.000000713 0.000000445 14 6 -0.000000015 -0.000000213 0.000000093 15 6 0.000000471 0.000000300 0.000000084 16 6 0.000000383 0.000000903 -0.000000177 17 6 0.000000877 0.000001341 -0.000000148 18 6 0.000001299 0.000001275 0.000000129 19 6 0.000001556 0.000000818 0.000000379 20 6 0.000001118 0.000000200 0.000000403 21 6 0.000000110 -0.000000263 0.000000161 22 6 -0.000000318 -0.000000139 -0.000000122 23 6 -0.000001164 0.000000057 -0.000000568 24 6 -0.000000753 -0.000000118 -0.000000251 25 6 -0.000000711 -0.000000183 -0.000000241 26 6 -0.000001178 -0.000000086 -0.000000488 27 6 -0.000001149 -0.000000128 -0.000000452 28 6 -0.000000677 -0.000000353 -0.000000153 29 6 -0.000000219 -0.000000475 0.000000107 30 6 -0.000000221 -0.000000383 0.000000052 31 6 -0.000000619 -0.000000440 -0.000000119 32 1 0.000000157 0.000000267 -0.000000015 33 1 0.000001241 -0.000000722 0.000000844 34 1 -0.000000113 0.000000994 -0.000000422 35 1 0.000001545 0.000001599 0.000000090 36 1 0.000000378 -0.000000580 0.000000382 37 1 -0.000001597 0.000000189 -0.000000784 38 1 -0.000001567 0.000000065 -0.000000733 39 1 -0.000001523 -0.000000071 -0.000000661 40 1 0.000000184 -0.000000619 0.000000316 41 1 0.000000142 -0.000000471 0.000000239 42 1 0.000000608 -0.000000896 0.000000607 43 1 -0.000000122 -0.000001074 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 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 0.000000103 RMS 0.000000026 Search for a local minimum. Step number 202 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 Trust test= 0.00D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.49923132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.46037184D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 -0.00000 2.18735 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15127 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 -0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 -0.00000 0.00933 D2 3.12548 0.00000 0.00000 -0.00000 -0.00000 3.12547 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13973 -0.00000 0.00000 -0.00001 -0.00001 3.13973 D5 -0.81310 0.00000 0.00000 0.00001 0.00001 -0.81309 D6 1.73458 0.00000 0.00000 0.00001 0.00001 1.73459 D7 2.95564 -0.00000 0.00000 0.00001 0.00001 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 0.00000 -0.00000 -0.00000 0.00972 D20 -0.87137 0.00000 0.00000 -0.00001 -0.00001 -0.87138 D21 -3.02772 0.00000 0.00000 -0.00001 -0.00001 -3.02773 D22 1.18529 0.00000 0.00000 -0.00001 -0.00001 1.18529 D23 2.25164 -0.00000 0.00000 -0.00001 -0.00001 2.25164 D24 0.09529 0.00000 0.00000 -0.00000 -0.00000 0.09528 D25 -1.97488 -0.00000 0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 -0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 -0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00001 0.00001 -0.03862 D40 -2.56382 -0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00001 0.00001 2.45078 D42 -0.07442 -0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 -0.00001 -0.00001 0.10017 D44 2.67303 0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 -0.00001 -0.00001 -2.36108 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89627 D51 2.31863 -0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 -0.00000 -0.00000 -2.51651 D56 0.49314 0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07712 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56587 D61 2.31373 0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 -0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09333 0.00000 0.00000 0.00004 0.00004 -0.09329 D76 3.02134 0.00000 0.00000 0.00003 0.00003 3.02137 D77 1.24514 0.00000 0.00000 0.00003 0.00003 1.24518 D78 -1.92338 0.00000 0.00000 0.00003 0.00003 -1.92335 D79 -2.68966 0.00000 0.00000 0.00003 0.00003 -2.68963 D80 0.42501 0.00000 0.00000 0.00003 0.00003 0.42504 D81 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D82 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14029 0.00000 0.00000 0.00001 0.00001 3.14030 D84 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00078 D85 -3.13926 -0.00000 0.00000 0.00005 0.00005 -3.13921 D86 0.00233 0.00000 0.00000 0.00005 0.00005 0.00238 D87 0.00179 0.00000 0.00000 0.00006 0.00006 0.00185 D88 -3.13980 0.00000 0.00000 0.00006 0.00006 -3.13975 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14138 D90 0.00052 0.00000 0.00000 0.00001 0.00001 0.00053 D91 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14106 -0.00000 0.00000 0.00001 0.00001 -3.14106 D93 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D100 -0.00040 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000282 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.092058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728883 5.277906 7.316795 2 9 0 -1.125660 7.880410 3.771445 3 9 0 3.832416 9.717961 3.954499 4 8 0 3.138723 5.678167 4.877450 5 1 0 3.377133 5.429815 3.958285 6 7 0 5.322703 7.403083 0.970459 7 7 0 4.498288 5.999959 2.520829 8 7 0 4.998393 7.112401 3.111042 9 7 0 2.016005 7.547888 8.471431 10 7 0 -0.444652 9.372494 15.439450 11 6 0 4.713092 6.224587 1.238898 12 6 0 5.480113 7.934830 2.169641 13 6 0 4.933354 7.261353 4.555569 14 6 0 3.529284 6.988464 5.058567 15 6 0 2.380176 8.045007 4.919188 16 6 0 1.043559 7.521134 4.564389 17 6 0 0.089458 8.349230 4.105326 18 6 0 0.282195 9.779957 4.196255 19 6 0 1.557787 10.217386 4.183428 20 6 0 2.589089 9.396529 4.382507 21 6 0 3.037578 7.616437 6.290607 22 6 0 2.288320 6.928956 7.362210 23 6 0 1.086647 5.483329 8.893711 24 6 0 1.331626 6.744113 9.356562 25 6 0 0.942204 7.293456 10.668422 26 6 0 0.248547 6.521556 11.607234 27 6 0 -0.110281 7.050868 12.833863 28 6 0 0.222721 8.373328 13.143650 29 6 0 0.915477 9.154647 12.214963 30 6 0 1.269190 8.614626 10.990419 31 6 0 -0.146631 8.926255 14.413849 32 1 0 4.419995 5.514112 0.479308 33 1 0 5.925478 8.891603 2.398528 34 1 0 0.837028 6.467234 4.690649 35 1 0 -0.579520 10.399951 4.437383 36 1 0 3.644205 8.421657 6.691014 37 1 0 0.576009 4.668821 9.384844 38 1 0 -0.017168 5.494885 11.384354 39 1 0 -0.647432 6.444829 13.554027 40 1 0 1.173393 10.179551 12.455357 41 1 0 1.805718 9.213461 10.265582 42 1 0 5.276813 8.258714 4.810320 43 1 0 5.594744 6.525044 5.018691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243182 0.000000 3 F 5.953484 5.290805 0.000000 4 O 2.845745 4.925250 4.201545 0.000000 5 H 3.744248 5.129861 4.312248 0.981520 0.000000 6 N 7.596572 7.046612 4.060063 4.796840 4.075062 7 N 5.585003 6.060440 4.040090 2.739641 1.910061 8 N 5.634131 6.207254 2.976552 2.938638 2.485437 9 N 2.562897 5.663082 5.330219 4.203933 5.167919 10 N 9.352402 11.782718 12.260373 11.749233 12.726661 11 C 6.836852 6.576212 4.511511 4.002033 3.132334 12 C 6.901027 6.797424 3.013333 4.231650 3.727851 13 C 4.671945 6.140825 2.758309 2.414702 2.476510 14 C 3.356643 4.911288 2.959899 1.379209 1.913937 15 C 3.718810 3.692600 2.416278 2.485773 2.959136 16 C 3.616279 2.337382 3.602185 2.807890 3.191636 17 C 4.736484 1.344537 3.988222 4.126593 4.399252 18 C 5.665611 2.402249 3.558983 5.044647 5.344063 19 C 5.851985 3.582188 2.340037 4.856494 5.126553 20 C 5.129626 4.058494 1.353651 3.791211 4.066423 21 C 2.869577 4.873235 3.241229 2.400861 3.215017 22 C 1.743846 5.045208 4.666398 2.908898 3.875518 23 C 1.715030 6.072719 7.061669 4.514347 5.441288 24 C 2.543271 6.206687 6.654322 4.946139 5.920547 25 C 3.989324 7.224187 7.701188 6.400719 7.377531 26 C 4.705946 8.070597 9.034681 7.372545 8.335848 27 C 6.079799 9.156777 10.074788 8.703152 9.672939 28 C 6.767747 9.481526 9.963856 9.170443 10.148178 29 C 6.299428 8.779688 8.778446 8.418303 9.386525 30 C 4.984027 7.641202 7.569124 7.034652 8.002334 31 C 8.197327 10.738392 11.218628 10.596534 11.574145 32 H 7.351810 6.869630 5.485850 4.583909 3.632898 33 H 7.406725 7.254375 2.735840 4.923132 4.572842 34 H 3.017707 2.587305 4.481238 2.440353 2.839847 35 H 6.313088 2.662673 4.490375 6.026129 6.370784 36 H 3.734064 5.618580 3.033865 3.327351 4.060819 37 H 2.444776 6.687319 8.098558 5.282318 6.154100 38 H 4.431795 8.054556 9.373174 7.234158 8.165293 39 H 6.775813 9.898915 11.087532 9.497670 10.454934 40 H 7.123167 9.272650 8.918971 9.030485 9.980816 41 H 4.918317 7.248712 6.647691 6.580819 7.521125 42 H 5.268344 6.497233 2.224435 3.351889 3.512466 43 H 4.667068 6.968248 3.799081 2.601767 2.691057 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184438 1.354985 0.000000 9 N 8.198768 6.630798 6.149639 0.000000 10 N 15.700085 14.237184 13.664714 7.611656 0.000000 11 C 1.353712 1.319069 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339656 7.201550 14.603340 13 C 3.608974 2.433222 1.453643 4.891523 12.322285 14 C 4.483401 2.890713 2.442641 3.774998 11.368311 15 C 4.966185 3.797466 3.315752 3.605298 10.973503 16 C 5.589395 4.292466 4.233201 4.026331 11.131453 17 C 6.173285 5.240944 5.159069 4.839071 11.392748 18 C 6.439100 5.905157 5.525945 5.124974 11.274031 19 C 5.693686 5.403468 4.756964 5.071800 11.463928 20 C 4.805054 4.318284 3.555082 4.523847 11.465607 21 C 5.794074 4.354067 3.769414 2.409212 9.945400 22 C 7.091315 5.402404 5.044857 1.299078 8.870277 23 C 9.187358 7.247057 7.169024 2.303136 7.766413 24 C 9.310728 7.570255 7.251713 1.377638 6.860399 25 C 10.641958 8.983437 8.579011 2.458567 5.385952 26 C 11.818000 10.044657 9.751688 3.743064 4.826412 27 C 13.053035 11.344691 10.983424 4.878416 3.505828 28 C 13.233963 11.694344 11.182585 5.072164 2.591219 29 C 12.203708 10.805777 10.184417 4.219818 3.506383 30 C 10.876506 9.433849 8.845802 2.835659 4.827577 31 C 14.593095 13.098947 12.550490 6.472189 1.157498 32 H 2.150424 2.099996 3.132906 8.590078 16.197461 33 H 2.149049 3.226985 2.129019 7.346407 14.521551 34 H 5.902280 4.281506 4.497595 4.105133 11.208031 35 H 7.472417 6.986934 6.609106 5.580730 11.050761 36 H 6.048107 4.897400 4.045266 2.566007 9.703503 37 H 10.040377 8.016914 8.055381 3.346183 7.734632 38 H 11.857683 9.960247 9.809174 4.102894 5.626935 39 H 13.960908 12.182275 11.890203 5.843237 3.488145 40 H 12.523116 11.279130 10.552453 4.848434 3.489158 41 H 10.101781 8.806687 8.111416 2.457099 5.644321 42 H 3.934303 3.309055 2.068598 4.953976 12.122462 43 H 4.151282 2.777994 2.083206 5.076908 12.376368 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481911 2.538734 0.000000 14 C 4.071213 3.612095 1.516208 0.000000 15 C 4.722389 4.145088 2.695376 1.567214 0.000000 16 C 5.119120 5.058554 3.898470 2.589744 1.478807 17 C 5.840249 5.742627 4.984930 3.820047 2.449962 18 C 6.404644 5.876223 5.301486 4.368020 2.816773 19 C 5.879510 4.964880 4.502340 3.883118 2.436575 20 C 4.945188 3.923182 3.175611 2.672041 1.469110 21 C 5.501305 4.801011 2.594303 1.467668 1.580076 22 C 6.623489 6.177548 3.870907 2.617309 2.687445 23 C 8.502748 8.397947 6.064487 4.789597 4.902269 24 C 8.809125 8.383292 6.024078 4.833443 4.741526 25 C 10.211659 9.655736 7.300498 6.185182 5.973799 26 C 11.292597 10.882775 8.498276 7.339365 7.182945 27 C 12.585344 12.073091 9.696015 8.585195 8.356600 28 C 12.903629 12.176261 9.858077 8.844195 8.509064 29 C 11.978361 11.101006 8.854050 7.920754 7.523627 30 C 10.614372 9.797964 7.527598 6.552808 6.198273 31 C 14.300184 13.511617 11.214447 10.236635 9.864580 32 H 1.080583 3.137030 4.464560 4.892514 5.502621 33 H 3.150809 1.079886 2.880078 4.054564 4.431662 34 H 5.195896 5.483389 4.174777 2.766819 2.218762 35 H 7.461616 6.923772 6.344804 5.376465 3.812833 36 H 5.974546 4.904118 2.751061 2.175347 2.208846 37 H 9.267810 9.315375 7.002112 5.728809 5.881813 38 H 11.217758 11.003834 8.617446 7.404302 7.351785 39 H 13.433024 13.014267 10.619987 9.482265 9.289102 40 H 12.408874 11.374645 9.222789 8.393198 7.925052 41 H 9.943199 8.982223 6.796843 5.918978 5.502655 42 H 4.148555 2.668223 1.085169 2.174632 2.906550 43 H 3.892868 3.180837 1.092735 2.117186 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771162 2.377414 1.348571 0.000000 20 C 2.436976 2.724302 2.345946 1.333050 0.000000 21 C 2.639133 3.742173 4.081577 3.659908 2.647776 22 C 3.118959 4.178453 4.709142 4.631642 3.880465 23 C 4.785137 5.668899 6.416717 6.694777 6.158038 24 C 4.863297 5.629819 6.078357 6.235069 5.775617 25 C 6.109118 6.701945 6.964714 7.140270 6.829924 26 C 7.157714 7.722974 8.095735 8.395604 8.120363 27 C 8.362816 8.826834 9.066986 9.361588 9.176827 28 C 8.660469 9.039339 9.057485 9.244920 9.132594 29 C 7.824068 8.191289 8.067945 8.126963 8.012917 30 C 6.522307 6.990472 6.963678 6.999089 6.783657 31 C 10.020119 10.327359 10.262160 10.451487 10.408321 32 H 5.667129 6.319767 7.009602 6.635776 5.801754 33 H 5.513826 6.104627 5.988960 4.901050 3.914411 34 H 1.081342 2.107931 3.395055 3.852325 3.427162 35 H 3.307281 2.182487 1.088618 2.160071 3.324146 36 H 3.478050 4.396277 4.401353 3.723677 2.718979 37 H 5.620594 6.454104 7.289136 7.668454 7.171268 38 H 7.193243 7.819393 8.373782 8.754190 8.428598 39 H 9.210400 9.666835 9.977735 10.339406 10.163876 40 H 8.327750 8.616729 8.316651 8.280943 8.233361 41 H 5.995703 6.453000 6.283214 6.169436 5.937824 42 H 4.304062 5.235826 5.257135 4.249770 2.949832 43 H 4.681012 5.871122 6.284428 5.534264 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890043 2.424737 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727249 3.023828 2.507612 1.399414 27 C 7.283069 5.975545 4.406202 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794734 29 C 6.478225 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621680 5.702906 4.228454 32 H 6.332618 7.343035 9.050654 9.479271 10.912339 33 H 5.011416 6.459028 8.787379 8.609845 9.786635 34 H 2.953465 3.075171 4.323900 4.700217 6.035518 35 H 4.926032 5.369071 6.841648 6.419965 7.126836 36 H 1.084759 2.125344 4.475126 3.907342 4.938969 37 H 4.931740 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724306 2.737107 2.160512 39 H 8.228562 6.869616 5.064589 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457398 3.725781 4.038933 2.673717 2.143445 42 H 2.760063 4.148674 6.475674 6.207000 7.351049 43 H 3.057451 4.072796 6.035221 6.085992 7.359079 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420971 1.397437 0.000000 30 C 2.408966 2.783266 2.406186 1.384285 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926721 13.248399 13.644698 12.777353 11.402816 33 H 11.074518 12.194873 12.175701 11.024142 9.776416 34 H 6.941788 8.218879 8.686990 7.990222 6.669720 35 H 8.193559 9.051929 8.974958 8.017265 7.038990 36 H 6.269776 7.328699 7.303794 6.204614 4.915568 37 H 2.911851 4.247455 5.289310 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397453 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867244 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631294 9.739453 9.746865 8.640179 7.374371 43 H 8.484735 9.690239 9.914119 8.977565 7.664092 31 32 33 34 35 31 C 0.000000 32 H 15.055505 0.000000 33 H 13.462528 4.166214 0.000000 34 H 10.077450 5.610837 6.084711 0.000000 35 H 10.094010 8.033239 6.981909 4.187722 0.000000 36 H 8.617844 6.902244 4.883697 3.962509 5.179995 37 H 6.628638 9.736494 9.759986 5.033676 7.658881 38 H 4.579181 11.773224 11.295920 6.817683 8.522694 39 H 2.673493 14.053232 13.177064 8.986857 9.937847 40 H 2.673744 13.256414 11.197363 8.613080 8.210310 41 H 4.593721 10.783821 8.886313 6.289675 6.408200 42 H 11.049305 5.198523 2.576442 4.789094 6.246649 43 H 11.269348 4.796668 3.546158 4.769363 7.312616 36 37 38 39 40 36 H 0.000000 37 H 5.545658 0.000000 38 H 6.633181 2.243274 0.000000 39 H 8.332283 4.693943 2.450941 0.000000 40 H 6.513275 6.336644 4.950816 4.297746 0.000000 41 H 4.096892 4.789743 4.289799 4.949458 2.475536 42 H 2.495791 7.477377 8.881605 10.716309 8.886747 43 H 3.193495 6.906270 8.548476 10.574647 9.391899 41 42 43 41 H 0.000000 42 H 6.536049 0.000000 43 H 7.008150 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200926 0.0637574 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3206386978 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000018 0.000022 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2093 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3290 2631. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000949 0.000000243 -0.000000492 2 9 0.000000767 0.000002052 -0.000000456 3 9 0.000001417 -0.000000190 0.000000617 4 8 -0.000000547 -0.000000029 0.000000024 5 1 -0.000000424 0.000000139 -0.000000331 6 7 0.000000810 -0.000000366 0.000000754 7 7 -0.000000043 -0.000000200 0.000000125 8 7 0.000000443 -0.000000626 0.000000404 9 7 -0.000000176 -0.000000169 0.000000033 10 7 -0.000000810 -0.000000096 0.000000771 11 6 0.000000457 0.000000199 -0.000000109 12 6 0.000000849 -0.000000249 0.000000352 13 6 0.000000418 -0.000000721 0.000000332 14 6 0.000000345 -0.000000228 0.000000104 15 6 0.000000368 0.000000127 0.000000433 16 6 0.000000428 0.000000732 -0.000000248 17 6 0.000000518 0.000001403 -0.000000235 18 6 0.000001276 0.000001467 0.000000081 19 6 0.000001365 0.000000519 0.000000473 20 6 0.000001318 0.000000432 0.000000387 21 6 -0.000000066 -0.000000084 -0.000000184 22 6 -0.000000400 -0.000000187 -0.000000128 23 6 -0.000001385 -0.000000052 -0.000000419 24 6 -0.000000680 -0.000000207 -0.000000389 25 6 -0.000000753 -0.000000317 -0.000000282 26 6 -0.000001304 -0.000000152 -0.000000286 27 6 -0.000001184 -0.000000359 -0.000000610 28 6 -0.000000570 -0.000000153 -0.000000168 29 6 -0.000000156 -0.000000580 -0.000000010 30 6 -0.000000163 -0.000000019 0.000000177 31 6 -0.000000459 -0.000000934 -0.000001038 32 1 0.000000148 0.000000207 0.000000040 33 1 0.000001309 -0.000000745 0.000000828 34 1 -0.000000117 0.000000968 -0.000000369 35 1 0.000001541 0.000001509 0.000000034 36 1 0.000000397 -0.000000628 0.000000392 37 1 -0.000001580 0.000000247 -0.000000786 38 1 -0.000001578 0.000000125 -0.000000735 39 1 -0.000001542 -0.000000073 -0.000000670 40 1 0.000000231 -0.000000594 0.000000322 41 1 0.000000131 -0.000000515 0.000000297 42 1 0.000000626 -0.000000909 0.000000603 43 1 -0.000000277 -0.000000988 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 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 0.000000964 RMS 0.000000094 Search for a local minimum. Step number 203 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 2.96D-11 DEPred=-1.09D-11 R=-2.71D+00 Trust test=-2.71D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-7.13905397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20177 0.79823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 0.00000 -0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 -0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18735 0.00000 0.00000 -0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 0.00000 -0.00000 2.06497 R21 2.96160 0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R31 2.51910 0.00000 -0.00000 0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 -0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 -0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 -0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15127 -0.00000 -0.00000 0.00000 -0.00000 2.15126 A28 1.94635 0.00000 -0.00000 0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 -0.00000 0.00000 2.08083 A30 2.10299 0.00000 -0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 -0.00000 0.00000 2.08275 A33 2.09987 0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 -0.00000 0.00000 2.11431 A43 2.10718 -0.00000 -0.00000 0.00000 -0.00000 2.10718 A44 2.18920 0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 -0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 -0.00000 0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 0.00000 2.19497 A51 2.09899 0.00000 -0.00000 0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 -0.00000 0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 0.00000 -0.00000 2.09028 A71 2.09355 0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 0.00000 3.14186 D1 0.00933 0.00000 0.00000 -0.00000 0.00000 0.00933 D2 3.12547 0.00000 0.00000 -0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 0.00000 -0.00000 -0.00799 D4 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D5 -0.81309 -0.00000 -0.00001 0.00000 -0.00001 -0.81310 D6 1.73459 0.00000 -0.00001 0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00001 0.00000 -0.00001 2.95564 D8 -0.00823 -0.00000 -0.00000 0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 -0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 0.00000 -3.12968 D19 0.00972 0.00000 0.00000 -0.00000 0.00000 0.00973 D20 -0.87138 0.00000 0.00001 -0.00000 0.00001 -0.87137 D21 -3.02773 -0.00000 0.00001 -0.00000 0.00001 -3.02773 D22 1.18529 -0.00000 0.00000 0.00000 0.00001 1.18529 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25164 D24 0.09528 -0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 0.00000 0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 -0.00000 0.00000 0.76272 D35 -0.54578 0.00000 0.00000 -0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 -0.00000 0.00000 -0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00000 0.00000 -0.00000 -0.03862 D40 -2.56382 0.00000 -0.00000 0.00000 0.00000 -2.56382 D41 2.45078 0.00000 -0.00000 0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 0.00000 0.00000 -0.07442 D43 0.10017 -0.00000 0.00000 -0.00000 0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 -0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 -0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 0.00000 -0.00000 -0.25974 D50 2.89627 -0.00000 -0.00000 0.00000 -0.00000 2.89627 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51651 0.00000 0.00000 -0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 0.00000 -0.00000 1.19642 D58 -2.07712 -0.00000 -0.00000 0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 -0.00000 0.00000 -0.00000 -2.56587 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 0.00000 -0.00000 3.13344 D64 -0.20372 -0.00000 -0.00000 0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 0.00000 0.00000 -0.00000 0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 -0.00000 -0.24084 D75 -0.09329 -0.00000 -0.00003 0.00001 -0.00001 -0.09331 D76 3.02137 -0.00000 -0.00003 0.00001 -0.00001 3.02136 D77 1.24518 -0.00000 -0.00003 0.00001 -0.00001 1.24516 D78 -1.92335 -0.00000 -0.00002 0.00001 -0.00001 -1.92336 D79 -2.68963 -0.00000 -0.00002 0.00001 -0.00001 -2.68964 D80 0.42504 -0.00000 -0.00002 0.00001 -0.00001 0.42503 D81 0.00549 0.00000 0.00000 -0.00000 0.00000 0.00549 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14030 -0.00000 -0.00001 -0.00000 -0.00001 3.14029 D84 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D85 -3.13921 -0.00000 -0.00004 -0.00001 -0.00005 -3.13925 D86 0.00238 -0.00000 -0.00004 -0.00001 -0.00005 0.00233 D87 0.00185 -0.00000 -0.00004 -0.00001 -0.00005 0.00180 D88 -3.13975 -0.00000 -0.00004 -0.00001 -0.00005 -3.13980 D89 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D90 0.00053 -0.00000 -0.00001 -0.00000 -0.00001 0.00052 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 -0.00000 -0.00001 -3.14106 D93 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D94 0.00005 -0.00000 0.00000 -0.00000 0.00000 0.00005 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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 0.000199 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.269463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728876 5.277914 7.316794 2 9 0 -1.125663 7.880370 3.771421 3 9 0 3.832395 9.717964 3.954488 4 8 0 3.138734 5.678171 4.877458 5 1 0 3.377145 5.429819 3.958293 6 7 0 5.322714 7.403088 0.970466 7 7 0 4.498298 5.999967 2.520837 8 7 0 4.998397 7.112412 3.111048 9 7 0 2.016000 7.547895 8.471431 10 7 0 -0.444621 9.372485 15.439467 11 6 0 4.713106 6.224592 1.238906 12 6 0 5.480118 7.934840 2.169646 13 6 0 4.933352 7.261370 4.555575 14 6 0 3.529283 6.988472 5.058569 15 6 0 2.380166 8.045004 4.919183 16 6 0 1.043555 7.521117 4.564380 17 6 0 0.089449 8.349202 4.105306 18 6 0 0.282173 9.779932 4.196228 19 6 0 1.557761 10.217370 4.183406 20 6 0 2.589070 9.396525 4.382494 21 6 0 3.037567 7.616447 6.290605 22 6 0 2.288313 6.928963 7.362209 23 6 0 1.086642 5.483335 8.893711 24 6 0 1.331622 6.744119 9.356563 25 6 0 0.942205 7.293460 10.668425 26 6 0 0.248499 6.521576 11.607215 27 6 0 -0.110322 7.050885 12.833847 28 6 0 0.222736 8.373324 13.143660 29 6 0 0.915539 9.154628 12.214994 30 6 0 1.269245 8.614611 10.990446 31 6 0 -0.146608 8.926248 14.413863 32 1 0 4.420014 5.514112 0.479318 33 1 0 5.925481 8.891615 2.398532 34 1 0 0.837032 6.467216 4.690644 35 1 0 -0.579549 10.399919 4.437349 36 1 0 3.644186 8.421673 6.691010 37 1 0 0.576009 4.668826 9.384846 38 1 0 -0.017263 5.494922 11.384313 39 1 0 -0.647511 6.444860 13.553994 40 1 0 1.173498 10.179516 12.455408 41 1 0 1.805809 9.213433 10.265626 42 1 0 5.276803 8.258735 4.810322 43 1 0 5.594747 6.525069 5.018703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243172 0.000000 3 F 5.953482 5.290804 0.000000 4 O 2.845746 4.925249 4.201544 0.000000 5 H 3.744248 5.129854 4.312245 0.981520 0.000000 6 N 7.596573 7.046610 4.060061 4.796842 4.075064 7 N 5.585004 6.060430 4.040084 2.739640 1.910061 8 N 5.634133 6.207251 2.976550 2.938639 2.485439 9 N 2.562897 5.663099 5.330222 4.203932 5.167918 10 N 9.352401 11.782764 12.260382 11.749231 12.726660 11 C 6.836852 6.576203 4.511506 4.002034 3.132335 12 C 6.901030 6.797425 3.013334 4.231652 3.727853 13 C 4.671948 6.140825 2.758308 2.414702 2.476511 14 C 3.356643 4.911289 2.959899 1.379209 1.913936 15 C 3.718805 3.692600 2.416279 2.485773 2.959134 16 C 3.616271 2.337382 3.602184 2.807889 3.191631 17 C 4.736475 1.344537 3.988221 4.126593 4.399246 18 C 5.665603 2.402249 3.558983 5.044647 5.344058 19 C 5.851978 3.582187 2.340037 4.856492 5.126547 20 C 5.129621 4.058494 1.353651 3.791211 4.066420 21 C 2.869577 4.873236 3.241229 2.400861 3.215017 22 C 1.743846 5.045213 4.666399 2.908898 3.875517 23 C 1.715031 6.072720 7.061669 4.514348 5.441289 24 C 2.543270 6.206700 6.654324 4.946138 5.920546 25 C 3.989324 7.224210 7.701192 6.400718 7.377530 26 C 4.705945 8.070583 9.034680 7.372545 8.335848 27 C 6.079799 9.156776 10.074788 8.703152 9.672939 28 C 6.767746 9.481564 9.963863 9.170441 10.148176 29 C 6.299428 8.779759 8.778460 8.418301 9.386523 30 C 4.984027 7.641271 7.569137 7.034650 8.002332 31 C 8.197327 10.738435 11.218636 10.596532 11.574143 32 H 7.351809 6.869618 5.485843 4.583910 3.632898 33 H 7.406729 7.254383 2.735847 4.923135 4.572844 34 H 3.017697 2.587305 4.481237 2.440353 2.839843 35 H 6.313080 2.662673 4.490376 6.026129 6.370779 36 H 3.734065 5.618583 3.033866 3.327350 4.060819 37 H 2.444776 6.687320 8.098558 5.282319 6.154101 38 H 4.431794 8.054504 9.373166 7.234159 8.165293 39 H 6.775813 9.898892 11.087529 9.497671 10.454934 40 H 7.123167 9.272748 8.918991 9.030482 9.980814 41 H 4.918317 7.248813 6.647712 6.580815 7.521123 42 H 5.268348 6.497234 2.224436 3.351889 3.512467 43 H 4.667074 6.968247 3.799081 2.601766 2.691059 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630796 6.149638 0.000000 10 N 15.700085 14.237181 13.664710 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201551 14.603338 13 C 3.608974 2.433222 1.453643 4.891520 12.322277 14 C 4.483402 2.890712 2.442641 3.774998 11.368310 15 C 4.966187 3.797463 3.315753 3.605302 10.973514 16 C 5.589396 4.292460 4.233201 4.026341 11.131476 17 C 6.173283 5.240935 5.159068 4.839085 11.392784 18 C 6.439098 5.905149 5.525943 5.124989 11.274070 19 C 5.693684 5.403460 4.756963 5.071809 11.463956 20 C 4.805054 4.318278 3.555082 4.523853 11.465623 21 C 5.794074 4.354066 3.769414 2.409212 9.945400 22 C 7.091317 5.402403 5.044857 1.299078 8.870277 23 C 9.187360 7.247057 7.169025 2.303136 7.766413 24 C 9.310729 7.570254 7.251713 1.377638 6.860399 25 C 10.641959 8.983435 8.579010 2.458567 5.385952 26 C 11.818001 10.044657 9.751691 3.743064 4.826412 27 C 13.053036 11.344690 10.983425 4.878416 3.505829 28 C 13.233964 11.694341 11.182582 5.072164 2.591219 29 C 12.203709 10.805773 10.184410 4.219818 3.506383 30 C 10.876507 9.433845 8.845795 2.835659 4.827576 31 C 14.593095 13.098944 12.550486 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197462 33 H 2.149049 3.226985 2.129020 7.346410 14.521551 34 H 5.902282 4.281501 4.497595 4.105141 11.208051 35 H 7.472415 6.986925 6.609105 5.580748 11.050812 36 H 6.048107 4.897399 4.045267 2.566004 9.703498 37 H 10.040379 8.016914 8.055382 3.346183 7.734631 38 H 11.857684 9.960249 9.809181 4.102894 5.626935 39 H 13.960909 12.182276 11.890207 5.843238 3.488146 40 H 12.523117 11.279124 10.552443 4.848434 3.489157 41 H 10.101781 8.806681 8.111405 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953974 12.122453 43 H 4.151282 2.777997 2.083207 5.076902 12.376351 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722388 4.145093 2.695377 1.567214 0.000000 16 C 5.119116 5.058557 3.898470 2.589744 1.478807 17 C 5.840242 5.742629 4.984930 3.820047 2.449962 18 C 6.404636 5.876226 5.301486 4.368021 2.816773 19 C 5.879503 4.964882 4.502340 3.883117 2.436574 20 C 4.945183 3.923185 3.175611 2.672040 1.469110 21 C 5.501304 4.801013 2.594303 1.467668 1.580075 22 C 6.623488 6.177550 3.870907 2.617309 2.687445 23 C 8.502749 8.397950 6.064488 4.789598 4.902268 24 C 8.809125 8.383293 6.024077 4.833443 4.741528 25 C 10.211659 9.655737 7.300495 6.185182 5.973804 26 C 11.292597 10.882778 8.498281 7.339366 7.182939 27 C 12.585344 12.073093 9.696017 8.585195 8.356597 28 C 12.903629 12.176260 9.858070 8.844194 8.509073 29 C 11.978361 11.101003 8.854036 7.920752 7.523646 30 C 10.614372 9.797962 7.527584 6.552806 6.198293 31 C 14.300183 13.511616 11.214440 10.236634 9.864589 32 H 1.080583 3.137030 4.464561 4.892513 5.502617 33 H 3.150809 1.079886 2.880078 4.054567 4.431669 34 H 5.195894 5.483393 4.174777 2.766820 2.218762 35 H 7.461608 6.923775 6.344805 5.376466 3.812834 36 H 5.974545 4.904119 2.751061 2.175347 2.208846 37 H 9.267811 9.315377 7.002114 5.728810 5.881812 38 H 11.217757 11.003839 8.617459 7.404304 7.351768 39 H 13.433024 13.014271 10.619994 9.482266 9.289093 40 H 12.408874 11.374640 9.222768 8.393195 7.925079 41 H 9.943200 8.982218 6.796820 5.918975 5.502687 42 H 4.148554 2.668223 1.085169 2.174632 2.906552 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639133 3.742174 4.081578 3.659907 2.647776 22 C 3.118961 4.178457 4.709146 4.631644 3.880466 23 C 4.785136 5.668899 6.416718 6.694776 6.158038 24 C 4.863304 5.629829 6.078368 6.235076 5.775621 25 C 6.109130 6.701963 6.964733 7.140283 6.829932 26 C 7.157704 7.722962 8.095724 8.395595 8.120357 27 C 8.362813 8.826832 9.066985 9.361585 9.176825 28 C 8.660488 9.039369 9.057517 9.244942 9.132607 29 C 7.824107 8.191347 8.068008 8.127010 8.012944 30 C 6.522346 6.990530 6.963741 6.999135 6.783683 31 C 10.020140 10.327393 10.262197 10.451513 10.408336 32 H 5.667122 6.319757 7.009591 6.635767 5.801747 33 H 5.513833 6.104635 5.988969 4.901059 3.914420 34 H 1.081342 2.107931 3.395055 3.852324 3.427162 35 H 3.307281 2.182487 1.088618 2.160071 3.324147 36 H 3.478051 4.396280 4.401356 3.723678 2.718980 37 H 5.620593 6.454104 7.289136 7.668453 7.171268 38 H 7.193211 7.819350 8.373741 8.754158 8.428579 39 H 9.210386 9.666816 9.977715 10.339391 10.163867 40 H 8.327803 8.616810 8.316741 8.281010 8.233399 41 H 5.995763 6.453087 6.283310 6.169508 5.937867 42 H 4.304063 5.235827 5.257136 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478225 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343034 9.050654 9.479270 10.912338 33 H 5.011420 6.459031 8.787383 8.609848 9.786637 34 H 2.953466 3.075173 4.323899 4.700222 6.035528 35 H 4.926034 5.369076 6.841649 6.419978 7.126860 36 H 1.084759 2.125343 4.475127 3.907341 4.938967 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725781 4.038934 2.673717 2.143445 42 H 2.760063 4.148674 6.475675 6.206998 7.351045 43 H 3.057451 4.072795 6.035223 6.085988 7.359071 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248397 13.644699 12.777355 11.402818 33 H 11.074523 12.194877 12.175702 11.024138 9.776414 34 H 6.941778 8.218875 8.687007 7.990256 6.669754 35 H 8.193546 9.051928 8.974999 8.017344 7.039066 36 H 6.269779 7.328700 7.303790 6.204606 4.915559 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631299 9.739455 9.746858 8.640163 7.374355 43 H 8.484744 9.690242 9.914105 8.977537 7.664064 31 32 33 34 35 31 C 0.000000 32 H 15.055506 0.000000 33 H 13.462528 4.166214 0.000000 34 H 10.077468 5.610832 6.084719 0.000000 35 H 10.094057 8.033228 6.981918 4.187721 0.000000 36 H 8.617840 6.902242 4.883700 3.962509 5.179999 37 H 6.628637 9.736494 9.759989 5.033674 7.658882 38 H 4.579181 11.773220 11.295928 6.817652 8.522645 39 H 2.673493 14.053230 13.177070 8.986843 9.937824 40 H 2.673744 13.256417 11.197357 8.613126 8.210422 41 H 4.593721 10.783825 8.886307 6.289727 6.408315 42 H 11.049297 5.198523 2.576442 4.789095 6.246651 43 H 11.269332 4.796670 3.546156 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633187 2.243273 0.000000 39 H 8.332287 4.693942 2.450941 0.000000 40 H 6.513263 6.336644 4.950816 4.297747 0.000000 41 H 4.096876 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477379 8.881619 10.716317 8.886724 43 H 3.193495 6.906271 8.548500 10.574659 9.391859 41 42 43 41 H 0.000000 42 H 6.536023 0.000000 43 H 7.008107 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200922 0.0637573 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3202878591 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000030 -0.000026 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2664. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2664. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1858 1229. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001034 0.000000107 -0.000000502 2 9 0.000000716 0.000001962 -0.000000452 3 9 0.000001307 -0.000000178 0.000000680 4 8 -0.000000477 -0.000000061 -0.000000182 5 1 -0.000000441 0.000000073 -0.000000206 6 7 0.000000877 -0.000000214 0.000000443 7 7 0.000000067 -0.000000068 0.000000099 8 7 0.000000412 -0.000000546 0.000000328 9 7 -0.000000246 -0.000000222 0.000000021 10 7 -0.000000637 -0.000000449 0.000000040 11 6 0.000000324 -0.000000036 0.000000155 12 6 0.000000851 -0.000000448 0.000000653 13 6 0.000000258 -0.000000713 0.000000302 14 6 0.000000165 -0.000000186 0.000000118 15 6 0.000000532 0.000000252 0.000000132 16 6 0.000000294 0.000000897 -0.000000230 17 6 0.000000607 0.000001407 -0.000000212 18 6 0.000001361 0.000001270 0.000000096 19 6 0.000001535 0.000000670 0.000000426 20 6 0.000001176 0.000000415 0.000000371 21 6 0.000000085 -0.000000227 0.000000107 22 6 -0.000000370 -0.000000158 -0.000000072 23 6 -0.000001224 0.000000074 -0.000000544 24 6 -0.000000707 -0.000000113 -0.000000326 25 6 -0.000000717 -0.000000205 -0.000000264 26 6 -0.000001201 -0.000000086 -0.000000490 27 6 -0.000001168 -0.000000160 -0.000000454 28 6 -0.000000652 -0.000000324 -0.000000140 29 6 -0.000000196 -0.000000486 0.000000100 30 6 -0.000000216 -0.000000355 0.000000053 31 6 -0.000000608 -0.000000516 -0.000000277 32 1 0.000000158 0.000000244 -0.000000030 33 1 0.000001270 -0.000000712 0.000000835 34 1 -0.000000119 0.000000894 -0.000000405 35 1 0.000001538 0.000001572 0.000000076 36 1 0.000000378 -0.000000556 0.000000395 37 1 -0.000001585 0.000000206 -0.000000794 38 1 -0.000001557 0.000000069 -0.000000727 39 1 -0.000001510 -0.000000074 -0.000000656 40 1 0.000000186 -0.000000612 0.000000316 41 1 0.000000129 -0.000000476 0.000000244 42 1 0.000000617 -0.000000885 0.000000624 43 1 -0.000000177 -0.000001047 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001962 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 0.000000135 RMS 0.000000022 Search for a local minimum. Step number 204 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -8.64D-12 DEPred=-3.27D-11 R= 2.64D-01 Trust test= 2.64D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-6.20107449D-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: 0.89446 0.10554 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 -0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 -0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 -0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 -0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 -0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11431 0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 -0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 -0.00000 0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 -0.00000 0.00000 0.00000 3.14186 D1 0.00933 -0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13973 0.00000 -0.00000 0.00000 -0.00000 3.13973 D5 -0.81310 -0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 -0.00000 0.00000 0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 -0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 -0.00000 -0.00000 0.00000 0.00000 -3.02772 D22 1.18529 -0.00000 -0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 -0.00000 0.00000 0.00000 2.25164 D24 0.09529 -0.00000 -0.00000 0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 -0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 0.00000 0.00000 -0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 -0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 0.00000 0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 -0.00000 0.00000 -0.00000 -2.85492 D48 0.30108 0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89627 -0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 -0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 -0.00000 0.00000 -0.00000 0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 0.00000 -0.21352 D60 -2.56587 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 -0.00000 0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D64 -0.20372 0.00000 0.00000 -0.00000 0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 -0.00000 0.00000 0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 -0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 -0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09331 -0.00000 0.00000 -0.00002 -0.00002 -0.09333 D76 3.02136 -0.00000 0.00000 -0.00002 -0.00002 3.02134 D77 1.24516 -0.00000 0.00000 -0.00002 -0.00002 1.24515 D78 -1.92336 -0.00000 0.00000 -0.00002 -0.00002 -1.92337 D79 -2.68964 -0.00000 0.00000 -0.00002 -0.00002 -2.68965 D80 0.42503 -0.00000 0.00000 -0.00002 -0.00002 0.42501 D81 0.00549 0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 0.00000 -0.00000 0.00000 3.14029 D84 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D85 -3.13925 0.00000 0.00001 0.00001 0.00001 -3.13924 D86 0.00233 0.00000 0.00001 0.00000 0.00001 0.00234 D87 0.00180 0.00000 0.00001 0.00001 0.00001 0.00181 D88 -3.13980 0.00000 0.00001 0.00000 0.00001 -3.13979 D89 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D90 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00053 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D93 -3.14153 0.00000 -0.00000 0.00000 -0.00000 -3.14153 D94 0.00005 0.00000 -0.00000 0.00000 -0.00000 0.00005 D95 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14098 -0.00000 -0.00000 -0.00000 -0.00000 3.14098 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000015 0.000004 NO Predicted change in Energy=-2.680822D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728846 5.277925 7.316784 2 9 0 -1.125661 7.880361 3.771389 3 9 0 3.832392 9.717966 3.954488 4 8 0 3.138733 5.678173 4.877462 5 1 0 3.377147 5.429820 3.958298 6 7 0 5.322728 7.403085 0.970476 7 7 0 4.498305 5.999967 2.520846 8 7 0 4.998402 7.112414 3.111057 9 7 0 2.015994 7.547898 8.471432 10 7 0 -0.444589 9.372474 15.439485 11 6 0 4.713119 6.224589 1.238916 12 6 0 5.480127 7.934840 2.169656 13 6 0 4.933350 7.261375 4.555583 14 6 0 3.529279 6.988475 5.058571 15 6 0 2.380159 8.045004 4.919176 16 6 0 1.043553 7.521114 4.564364 17 6 0 0.089447 8.349197 4.105283 18 6 0 0.282168 9.779927 4.196205 19 6 0 1.557755 10.217368 4.183391 20 6 0 2.589064 9.396525 4.382487 21 6 0 3.037554 7.616452 6.290603 22 6 0 2.288298 6.928969 7.362206 23 6 0 1.086617 5.483344 8.893704 24 6 0 1.331610 6.744123 9.356561 25 6 0 0.942203 7.293461 10.668427 26 6 0 0.248503 6.521575 11.607220 27 6 0 -0.110309 7.050881 12.833857 28 6 0 0.222752 8.373319 13.143670 29 6 0 0.915549 9.154625 12.215002 30 6 0 1.269246 8.614611 10.990450 31 6 0 -0.146584 8.926239 14.413877 32 1 0 4.420030 5.514108 0.479327 33 1 0 5.925489 8.891615 2.398541 34 1 0 0.837031 6.467213 4.690627 35 1 0 -0.579558 10.399912 4.437319 36 1 0 3.644169 8.421682 6.691009 37 1 0 0.575977 4.668838 9.384836 38 1 0 -0.017260 5.494921 11.384318 39 1 0 -0.647493 6.444854 13.554006 40 1 0 1.173510 10.179512 12.455417 41 1 0 1.805806 9.213434 10.265628 42 1 0 5.276798 8.258741 4.810330 43 1 0 5.594743 6.525075 5.018716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243159 0.000000 3 F 5.953478 5.290803 0.000000 4 O 2.845747 4.925250 4.201544 0.000000 5 H 3.744248 5.129850 4.312245 0.981520 0.000000 6 N 7.596574 7.046604 4.060062 4.796843 4.075064 7 N 5.585005 6.060424 4.040084 2.739640 1.910062 8 N 5.634136 6.207248 2.976551 2.938639 2.485440 9 N 2.562897 5.663120 5.330223 4.203931 5.167917 10 N 9.352401 11.782815 12.260387 11.749229 12.726658 11 C 6.836852 6.576196 4.511507 4.002035 3.132335 12 C 6.901032 6.797422 3.013336 4.231653 3.727854 13 C 4.671954 6.140824 2.758308 2.414702 2.476512 14 C 3.356645 4.911289 2.959898 1.379209 1.913936 15 C 3.718799 3.692600 2.416279 2.485772 2.959131 16 C 3.616261 2.337382 3.602184 2.807889 3.191628 17 C 4.736463 1.344537 3.988220 4.126593 4.399242 18 C 5.665590 2.402249 3.558983 5.044647 5.344055 19 C 5.851968 3.582187 2.340037 4.856492 5.126546 20 C 5.129615 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743845 5.045218 4.666398 2.908897 3.875516 23 C 1.715031 6.072724 7.061668 4.514348 5.441288 24 C 2.543270 6.206720 6.654325 4.946137 5.920545 25 C 3.989323 7.224240 7.701195 6.400717 7.377529 26 C 4.705945 8.070618 9.034682 7.372544 8.335847 27 C 6.079798 9.156817 10.074791 8.703150 9.672938 28 C 6.767746 9.481608 9.963867 9.170440 10.148175 29 C 6.299428 8.779800 8.778463 8.418299 9.386522 30 C 4.984027 7.641305 7.569140 7.034648 8.002331 31 C 8.197326 10.738483 11.218641 10.596530 11.574142 32 H 7.351808 6.869608 5.485844 4.583910 3.632898 33 H 7.406732 7.254381 2.735851 4.923135 4.572845 34 H 3.017688 2.587305 4.481237 2.440353 2.839838 35 H 6.313066 2.662673 4.490376 6.026129 6.370776 36 H 3.734068 5.618584 3.033864 3.327350 4.060819 37 H 2.444776 6.687320 8.098556 5.282319 6.154100 38 H 4.431794 8.054537 9.373169 7.234158 8.165292 39 H 6.775813 9.898935 11.087532 9.497669 10.454933 40 H 7.123167 9.272790 8.918995 9.030480 9.980813 41 H 4.918317 7.248843 6.647714 6.580814 7.521121 42 H 5.268353 6.497234 2.224435 3.351889 3.512467 43 H 4.667083 6.968246 3.799081 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630795 6.149636 0.000000 10 N 15.700085 14.237178 13.664705 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831661 15.432669 12 C 1.321201 2.197963 1.339657 7.201550 14.603335 13 C 3.608974 2.433222 1.453643 4.891517 12.322268 14 C 4.483401 2.890711 2.442641 3.774997 11.368309 15 C 4.966186 3.797460 3.315752 3.605309 10.973526 16 C 5.589392 4.292455 4.233199 4.026356 11.131503 17 C 6.173279 5.240930 5.159065 4.839103 11.392823 18 C 6.439096 5.905145 5.525943 5.125005 11.274109 19 C 5.693684 5.403458 4.756963 5.071819 11.463982 20 C 4.805054 4.318277 3.555082 4.523860 11.465637 21 C 5.794074 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187360 7.247057 7.169026 2.303136 7.766413 24 C 9.310729 7.570253 7.251711 1.377638 6.860399 25 C 10.641959 8.983433 8.579008 2.458567 5.385952 26 C 11.818001 10.044655 9.751688 3.743064 4.826412 27 C 13.053036 11.344688 10.983421 4.878416 3.505829 28 C 13.233963 11.694339 11.182578 5.072164 2.591219 29 C 12.203708 10.805770 10.184406 4.219818 3.506383 30 C 10.876507 9.433843 8.845792 2.835659 4.827576 31 C 14.593095 13.098941 12.550481 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590077 16.197463 33 H 2.149049 3.226985 2.129020 7.346409 14.521547 34 H 5.902276 4.281495 4.497593 4.105158 11.208079 35 H 7.472413 6.986922 6.609104 5.580765 11.050860 36 H 6.048108 4.897399 4.045267 2.566000 9.703492 37 H 10.040379 8.016915 8.055384 3.346183 7.734631 38 H 11.857684 9.960248 9.809179 4.102894 5.626935 39 H 13.960909 12.182273 11.890204 5.843237 3.488146 40 H 12.523116 11.279121 10.552438 4.848434 3.489157 41 H 10.101781 8.806678 8.111403 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953970 12.122443 43 H 4.151282 2.777997 2.083207 5.076895 12.376333 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722386 4.145093 2.695377 1.567214 0.000000 16 C 5.119111 5.058556 3.898470 2.589745 1.478807 17 C 5.840236 5.742627 4.984929 3.820047 2.449963 18 C 6.404632 5.876225 5.301486 4.368021 2.816773 19 C 5.879501 4.964883 4.502340 3.883117 2.436574 20 C 4.945182 3.923186 3.175611 2.672040 1.469110 21 C 5.501303 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870908 2.617309 2.687446 23 C 8.502749 8.397951 6.064490 4.789599 4.902267 24 C 8.809125 8.383293 6.024074 4.833443 4.741533 25 C 10.211659 9.655736 7.300489 6.185181 5.973812 26 C 11.292596 10.882776 8.498275 7.339366 7.182947 27 C 12.585344 12.073091 9.696010 8.585194 8.356607 28 C 12.903628 12.176258 9.858063 8.844193 8.509084 29 C 11.978360 11.101001 8.854028 7.920750 7.523657 30 C 10.614372 9.797960 7.527577 6.552805 6.198302 31 C 14.300183 13.511613 11.214431 10.236632 9.864601 32 H 1.080583 3.137030 4.464561 4.892512 5.502614 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195887 5.483390 4.174777 2.766821 2.218762 35 H 7.461604 6.923774 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751063 2.175347 2.208846 37 H 9.267811 9.315378 7.002116 5.728811 5.881810 38 H 11.217757 11.003838 8.617454 7.404303 7.351775 39 H 13.433023 13.014269 10.619987 9.482265 9.289104 40 H 12.408874 11.374638 9.222760 8.393193 7.925091 41 H 9.943199 8.982216 6.796814 5.918974 5.502696 42 H 4.148554 2.668223 1.085169 2.174632 2.906553 43 H 3.892871 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742175 4.081578 3.659906 2.647774 22 C 3.118966 4.178461 4.709149 4.631644 3.880466 23 C 4.785138 5.668900 6.416717 6.694774 6.158036 24 C 4.863316 5.629845 6.078380 6.235083 5.775625 25 C 6.109148 6.701987 6.964755 7.140297 6.829940 26 C 7.157724 7.722989 8.095748 8.395610 8.120366 27 C 8.362836 8.826863 9.067015 9.361604 9.176836 28 C 8.660512 9.039402 9.057550 9.244964 9.132619 29 C 7.824130 8.191379 8.068040 8.127031 8.012956 30 C 6.522366 6.990558 6.963767 6.999152 6.783693 31 C 10.020165 10.327429 10.262233 10.451538 10.408349 32 H 5.667116 6.319750 7.009586 6.635764 5.801746 33 H 5.513833 6.104635 5.988970 4.901062 3.914422 34 H 1.081342 2.107931 3.395056 3.852324 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396280 4.401355 3.723676 2.718978 37 H 5.620592 6.454102 7.289132 7.668449 7.171265 38 H 7.193229 7.819374 8.373762 8.754172 8.428587 39 H 9.210409 9.666848 9.977746 10.339410 10.163879 40 H 8.327827 8.616843 8.316775 8.281033 8.233412 41 H 5.995782 6.453111 6.283334 6.169524 5.937876 42 H 4.304063 5.235827 5.257137 4.249771 2.949834 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332615 7.343033 9.050653 9.479270 10.912339 33 H 5.011421 6.459032 8.787384 8.609848 9.786636 34 H 2.953469 3.075179 4.323904 4.700237 6.035548 35 H 4.926034 5.369078 6.841648 6.419992 7.126886 36 H 1.084759 2.125342 4.475127 3.907338 4.938963 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725781 4.038933 2.673717 2.143445 42 H 2.760065 4.148675 6.475677 6.206996 7.351040 43 H 3.057452 4.072794 6.035224 6.085982 7.359061 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248398 13.644699 12.777355 11.402818 33 H 11.074521 12.194874 12.175699 11.024136 9.776412 34 H 6.941799 8.218899 8.687032 7.990279 6.669775 35 H 8.193575 9.051964 8.975040 8.017383 7.039098 36 H 6.269775 7.328695 7.303784 6.204600 4.915554 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631293 9.739448 9.746850 8.640155 7.374348 43 H 8.484732 9.690228 9.914090 8.977523 7.664052 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462524 4.166214 0.000000 34 H 10.077495 5.610824 6.084718 0.000000 35 H 10.094102 8.033222 6.981920 4.187721 0.000000 36 H 8.617834 6.902242 4.883701 3.962512 5.179998 37 H 6.628636 9.736493 9.759991 5.033676 7.658877 38 H 4.579181 11.773221 11.295927 6.817672 8.522670 39 H 2.673493 14.053231 13.177068 8.986867 9.937861 40 H 2.673744 13.256418 11.197354 8.613150 8.210464 41 H 4.593721 10.783825 8.886305 6.289745 6.408344 42 H 11.049288 5.198523 2.576442 4.789096 6.246652 43 H 11.269316 4.796671 3.546155 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633184 2.243273 0.000000 39 H 8.332282 4.693942 2.450941 0.000000 40 H 6.513257 6.336644 4.950816 4.297747 0.000000 41 H 4.096871 4.789743 4.289799 4.949459 2.475536 42 H 2.495794 7.477381 8.881614 10.716310 8.886715 43 H 3.193497 6.906275 8.548490 10.574645 9.391844 41 42 43 41 H 0.000000 42 H 6.536017 0.000000 43 H 7.008096 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200916 0.0637572 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3199119082 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000018 0.000010 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2842 561. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000973 0.000000046 -0.000000484 2 9 0.000000619 0.000001944 -0.000000441 3 9 0.000001375 -0.000000128 0.000000631 4 8 -0.000000468 -0.000000008 -0.000000208 5 1 -0.000000415 0.000000035 -0.000000213 6 7 0.000000856 -0.000000156 0.000000412 7 7 0.000000067 -0.000000122 0.000000093 8 7 0.000000394 -0.000000475 0.000000340 9 7 -0.000000371 -0.000000234 -0.000000051 10 7 -0.000000602 -0.000000558 -0.000000237 11 6 0.000000299 -0.000000027 0.000000186 12 6 0.000000902 -0.000000531 0.000000652 13 6 0.000000250 -0.000000704 0.000000364 14 6 -0.000000001 -0.000000258 0.000000095 15 6 0.000000537 0.000000289 0.000000106 16 6 0.000000341 0.000000878 -0.000000183 17 6 0.000000754 0.000001380 -0.000000198 18 6 0.000001364 0.000001266 0.000000131 19 6 0.000001474 0.000000793 0.000000378 20 6 0.000001090 0.000000261 0.000000388 21 6 0.000000137 -0.000000247 0.000000142 22 6 -0.000000333 -0.000000113 -0.000000070 23 6 -0.000001127 0.000000093 -0.000000541 24 6 -0.000000734 -0.000000081 -0.000000295 25 6 -0.000000718 -0.000000197 -0.000000234 26 6 -0.000001153 -0.000000065 -0.000000536 27 6 -0.000001186 -0.000000269 -0.000000509 28 6 -0.000000658 -0.000000389 -0.000000243 29 6 -0.000000135 -0.000000403 -0.000000003 30 6 -0.000000219 -0.000000432 0.000000034 31 6 -0.000000708 -0.000000292 0.000000217 32 1 0.000000161 0.000000271 -0.000000039 33 1 0.000001247 -0.000000717 0.000000825 34 1 -0.000000104 0.000000978 -0.000000413 35 1 0.000001558 0.000001590 0.000000097 36 1 0.000000384 -0.000000572 0.000000393 37 1 -0.000001586 0.000000192 -0.000000792 38 1 -0.000001585 0.000000086 -0.000000727 39 1 -0.000001554 -0.000000063 -0.000000643 40 1 0.000000194 -0.000000607 0.000000343 41 1 0.000000152 -0.000000479 0.000000263 42 1 0.000000601 -0.000000905 0.000000620 43 1 -0.000000125 -0.000001069 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001944 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 0.000000040 Search for a local minimum. Step number 205 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -1.46D-11 DEPred=-2.68D-12 R= 5.43D+00 Trust test= 5.43D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-3.43623460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25318 0.74682 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 -0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 -0.00000 0.00000 2.06497 R21 2.96161 0.00000 0.00000 -0.00000 0.00000 2.96161 R22 2.77349 0.00000 -0.00000 0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 -0.00000 0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 -0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 -0.00000 1.79676 A4 1.79611 0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 -0.00000 1.90778 A6 2.09494 0.00000 -0.00000 0.00000 -0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 0.00000 2.15126 A28 1.94635 -0.00000 0.00000 -0.00000 0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 -0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 -0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 0.00000 -0.00000 2.11432 A43 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 0.00000 -0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 -0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 -0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00934 0.00000 -0.00000 0.00000 -0.00000 0.00934 D2 3.12548 0.00000 -0.00000 0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 0.00000 -0.00799 D4 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D5 -0.81310 0.00000 0.00000 -0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 -0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 -0.00000 0.00000 -0.00000 -0.87137 D21 -3.02772 0.00000 -0.00000 0.00000 -0.00000 -3.02773 D22 1.18529 0.00000 -0.00000 0.00000 -0.00000 1.18529 D23 2.25164 -0.00000 -0.00000 0.00000 0.00000 2.25164 D24 0.09529 0.00000 -0.00000 0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 -0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 0.00000 -0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 -0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03862 D40 -2.56382 0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00000 0.00000 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 -0.00000 0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 0.00000 -0.00000 0.00000 0.30108 D49 -0.25974 -0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 -0.00000 0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 -0.00000 0.00000 -0.00000 0.49314 D57 1.19642 0.00000 -0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 -0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56587 D61 2.31372 0.00000 -0.00000 0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D63 3.13344 0.00000 0.00000 -0.00000 0.00000 3.13344 D64 -0.20372 0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 -0.00000 0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 0.00000 -0.00000 0.47167 D69 0.48558 0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 -0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 -0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 0.00000 -0.24084 D75 -0.09333 0.00000 0.00001 -0.00000 0.00001 -0.09331 D76 3.02134 0.00000 0.00001 -0.00000 0.00001 3.02135 D77 1.24515 0.00000 0.00001 -0.00000 0.00001 1.24516 D78 -1.92337 0.00000 0.00001 -0.00000 0.00001 -1.92336 D79 -2.68965 0.00000 0.00001 -0.00000 0.00001 -2.68964 D80 0.42501 0.00000 0.00001 -0.00000 0.00001 0.42502 D81 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14029 0.00000 -0.00000 -0.00000 -0.00000 3.14029 D84 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13924 -0.00000 -0.00001 -0.00000 -0.00001 -3.13925 D86 0.00234 -0.00000 -0.00001 -0.00000 -0.00001 0.00234 D87 0.00181 -0.00000 -0.00001 -0.00000 -0.00001 0.00180 D88 -3.13979 -0.00000 -0.00001 -0.00000 -0.00001 -3.13980 D89 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00053 0.00000 -0.00000 0.00000 -0.00000 0.00053 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D93 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D95 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D99 3.14098 0.00000 0.00000 -0.00000 0.00000 3.14098 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D104 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 -0.00000 0.00000 -0.00000 3.14153 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 0.000040 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.121133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728866 5.277918 7.316791 2 9 0 -1.125662 7.880366 3.771410 3 9 0 3.832393 9.717964 3.954486 4 8 0 3.138734 5.678172 4.877460 5 1 0 3.377146 5.429819 3.958295 6 7 0 5.322719 7.403086 0.970469 7 7 0 4.498300 5.999967 2.520840 8 7 0 4.998399 7.112413 3.111051 9 7 0 2.015998 7.547896 8.471432 10 7 0 -0.444610 9.372480 15.439474 11 6 0 4.713110 6.224591 1.238910 12 6 0 5.480122 7.934840 2.169650 13 6 0 4.933352 7.261373 4.555578 14 6 0 3.529282 6.988473 5.058570 15 6 0 2.380163 8.045004 4.919180 16 6 0 1.043554 7.521115 4.564374 17 6 0 0.089448 8.349200 4.105298 18 6 0 0.282170 9.779930 4.196220 19 6 0 1.557758 10.217369 4.183400 20 6 0 2.589067 9.396525 4.382491 21 6 0 3.037563 7.616449 6.290604 22 6 0 2.288308 6.928966 7.362208 23 6 0 1.086634 5.483338 8.893709 24 6 0 1.331618 6.744121 9.356562 25 6 0 0.942204 7.293460 10.668426 26 6 0 0.248499 6.521576 11.607216 27 6 0 -0.110319 7.050884 12.833850 28 6 0 0.222742 8.373322 13.143664 29 6 0 0.915544 9.154626 12.214998 30 6 0 1.269247 8.614610 10.990449 31 6 0 -0.146599 8.926244 14.413868 32 1 0 4.420019 5.514110 0.479322 33 1 0 5.925485 8.891614 2.398535 34 1 0 0.837032 6.467214 4.690638 35 1 0 -0.579553 10.399915 4.437339 36 1 0 3.644179 8.421677 6.691010 37 1 0 0.575998 4.668830 9.384843 38 1 0 -0.017265 5.494923 11.384313 39 1 0 -0.647508 6.444858 13.553997 40 1 0 1.173506 10.179514 12.455413 41 1 0 1.805811 9.213432 10.265629 42 1 0 5.276801 8.258738 4.810324 43 1 0 5.594746 6.525072 5.018708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243167 0.000000 3 F 5.953481 5.290803 0.000000 4 O 2.845746 4.925250 4.201544 0.000000 5 H 3.744248 5.129853 4.312245 0.981520 0.000000 6 N 7.596573 7.046608 4.060061 4.796842 4.075064 7 N 5.585004 6.060427 4.040083 2.739640 1.910061 8 N 5.634134 6.207250 2.976550 2.938639 2.485439 9 N 2.562897 5.663106 5.330223 4.203932 5.167918 10 N 9.352401 11.782782 12.260385 11.749230 12.726659 11 C 6.836852 6.576201 4.511505 4.002034 3.132335 12 C 6.901030 6.797425 3.013334 4.231652 3.727853 13 C 4.671950 6.140825 2.758308 2.414702 2.476512 14 C 3.356644 4.911289 2.959898 1.379209 1.913936 15 C 3.718802 3.692600 2.416279 2.485773 2.959132 16 C 3.616267 2.337382 3.602184 2.807890 3.191630 17 C 4.736470 1.344537 3.988221 4.126593 4.399244 18 C 5.665598 2.402249 3.558983 5.044647 5.344057 19 C 5.851973 3.582187 2.340037 4.856492 5.126546 20 C 5.129619 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873236 3.241229 2.400861 3.215016 22 C 1.743846 5.045214 4.666399 2.908898 3.875517 23 C 1.715031 6.072721 7.061669 4.514348 5.441288 24 C 2.543270 6.206707 6.654325 4.946138 5.920545 25 C 3.989323 7.224220 7.701194 6.400718 7.377530 26 C 4.705945 8.070594 9.034681 7.372544 8.335847 27 C 6.079799 9.156789 10.074790 8.703151 9.672938 28 C 6.767746 9.481580 9.963866 9.170441 10.148176 29 C 6.299428 8.779775 8.778463 8.418300 9.386522 30 C 4.984027 7.641285 7.569140 7.034649 8.002332 31 C 8.197327 10.738452 11.218639 10.596532 11.574142 32 H 7.351808 6.869614 5.485842 4.583909 3.632898 33 H 7.406730 7.254384 2.735849 4.923135 4.572845 34 H 3.017694 2.587305 4.481237 2.440354 2.839840 35 H 6.313074 2.662673 4.490376 6.026129 6.370777 36 H 3.734066 5.618583 3.033866 3.327350 4.060819 37 H 2.444776 6.687320 8.098558 5.282318 6.154100 38 H 4.431794 8.054513 9.373168 7.234159 8.165292 39 H 6.775813 9.898905 11.087531 9.497670 10.454933 40 H 7.123167 9.272765 8.918995 9.030481 9.980813 41 H 4.918317 7.248826 6.647714 6.580814 7.521122 42 H 5.268350 6.497234 2.224436 3.351889 3.512467 43 H 4.667077 6.968247 3.799081 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630795 6.149637 0.000000 10 N 15.700086 14.237180 13.664708 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201551 14.603338 13 C 3.608974 2.433222 1.453643 4.891519 12.322274 14 C 4.483402 2.890711 2.442641 3.774998 11.368310 15 C 4.966187 3.797461 3.315753 3.605305 10.973519 16 C 5.589395 4.292457 4.233200 4.026346 11.131486 17 C 6.173283 5.240933 5.159067 4.839091 11.392798 18 C 6.439099 5.905147 5.525944 5.124994 11.274084 19 C 5.693685 5.403459 4.756963 5.071813 11.463965 20 C 4.805054 4.318277 3.555082 4.523856 11.465629 21 C 5.794074 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187360 7.247056 7.169025 2.303136 7.766413 24 C 9.310730 7.570253 7.251712 1.377638 6.860399 25 C 10.641959 8.983434 8.579009 2.458567 5.385952 26 C 11.818001 10.044656 9.751690 3.743064 4.826412 27 C 13.053036 11.344689 10.983424 4.878416 3.505829 28 C 13.233964 11.694340 11.182581 5.072164 2.591219 29 C 12.203709 10.805772 10.184409 4.219818 3.506383 30 C 10.876508 9.433844 8.845794 2.835659 4.827576 31 C 14.593096 13.098943 12.550485 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590077 16.197462 33 H 2.149049 3.226985 2.129020 7.346410 14.521550 34 H 5.902280 4.281498 4.497594 4.105148 11.208062 35 H 7.472415 6.986924 6.609105 5.580753 11.050828 36 H 6.048108 4.897399 4.045267 2.566003 9.703496 37 H 10.040379 8.016914 8.055382 3.346183 7.734631 38 H 11.857684 9.960248 9.809180 4.102893 5.626935 39 H 13.960909 12.182274 11.890206 5.843237 3.488146 40 H 12.523117 11.279122 10.552441 4.848434 3.489157 41 H 10.101782 8.806679 8.111404 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953973 12.122450 43 H 4.151282 2.777997 2.083207 5.076900 12.376345 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722387 4.145093 2.695377 1.567214 0.000000 16 C 5.119114 5.058557 3.898470 2.589745 1.478807 17 C 5.840240 5.742630 4.984930 3.820047 2.449963 18 C 6.404635 5.876227 5.301486 4.368021 2.816773 19 C 5.879503 4.964883 4.502340 3.883117 2.436574 20 C 4.945182 3.923186 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870908 2.617309 2.687446 23 C 8.502749 8.397950 6.064489 4.789598 4.902268 24 C 8.809125 8.383293 6.024076 4.833443 4.741530 25 C 10.211659 9.655737 7.300493 6.185181 5.973807 26 C 11.292596 10.882778 8.498279 7.339366 7.182941 27 C 12.585343 12.073093 9.696015 8.585195 8.356601 28 C 12.903628 12.176260 9.858068 8.844193 8.509077 29 C 11.978360 11.101003 8.854033 7.920751 7.523651 30 C 10.614372 9.797961 7.527581 6.552806 6.198297 31 C 14.300183 13.511616 11.214437 10.236634 9.864594 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195890 5.483392 4.174777 2.766820 2.218762 35 H 7.461606 6.923776 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267810 9.315378 7.002114 5.728810 5.881811 38 H 11.217757 11.003839 8.617457 7.404304 7.351770 39 H 13.433023 13.014271 10.619992 9.482266 9.289097 40 H 12.408874 11.374640 9.222765 8.393194 7.925084 41 H 9.943200 8.982218 6.796818 5.918974 5.502692 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180836 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639134 3.742174 4.081578 3.659906 2.647775 22 C 3.118963 4.178458 4.709146 4.631643 3.880466 23 C 4.785137 5.668899 6.416717 6.694775 6.158037 24 C 4.863309 5.629834 6.078372 6.235078 5.775622 25 C 6.109136 6.701971 6.964741 7.140287 6.829935 26 C 7.157710 7.722970 8.095731 8.395599 8.120360 27 C 8.362821 8.826842 9.066994 9.361591 9.176829 28 C 8.660497 9.039381 9.057528 9.244950 9.132611 29 C 7.824116 8.191360 8.068021 8.127018 8.012949 30 C 6.522354 6.990541 6.963751 6.999142 6.783688 31 C 10.020149 10.327406 10.262210 10.451522 10.408341 32 H 5.667119 6.319754 7.009589 6.635765 5.801746 33 H 5.513834 6.104636 5.988971 4.901062 3.914422 34 H 1.081342 2.107931 3.395056 3.852324 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478052 4.396280 4.401355 3.723677 2.718979 37 H 5.620593 6.454103 7.289134 7.668451 7.171267 38 H 7.193216 7.819356 8.373746 8.754161 8.428581 39 H 9.210393 9.666826 9.977724 10.339396 10.163871 40 H 8.327813 8.616824 8.316755 8.281020 8.233405 41 H 5.995772 6.453098 6.283321 6.169516 5.937872 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478225 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332615 7.343033 9.050653 9.479269 10.912338 33 H 5.011421 6.459032 8.787384 8.609848 9.786638 34 H 2.953467 3.075176 4.323901 4.700228 6.035535 35 H 4.926033 5.369076 6.841648 6.419982 7.126868 36 H 1.084759 2.125343 4.475127 3.907340 4.938966 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725781 4.038934 2.673717 2.143445 42 H 2.760064 4.148675 6.475676 6.206998 7.351044 43 H 3.057452 4.072795 6.035223 6.085986 7.359068 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248396 13.644698 12.777355 11.402818 33 H 11.074523 12.194877 12.175701 11.024138 9.776414 34 H 6.941785 8.218883 8.687016 7.990265 6.669763 35 H 8.193554 9.051938 8.975013 8.017359 7.039078 36 H 6.269778 7.328698 7.303788 6.204604 4.915557 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631298 9.739453 9.746856 8.640160 7.374353 43 H 8.484740 9.690237 9.914099 8.977532 7.664059 31 32 33 34 35 31 C 0.000000 32 H 15.055506 0.000000 33 H 13.462527 4.166214 0.000000 34 H 10.077478 5.610828 6.084719 0.000000 35 H 10.094072 8.033226 6.981920 4.187721 0.000000 36 H 8.617838 6.902242 4.883701 3.962511 5.179998 37 H 6.628637 9.736493 9.759990 5.033675 7.658880 38 H 4.579181 11.773219 11.295928 6.817658 8.522650 39 H 2.673493 14.053229 13.177070 8.986851 9.937834 40 H 2.673744 13.256418 11.197357 8.613136 8.210439 41 H 4.593721 10.783825 8.886307 6.289735 6.408328 42 H 11.049294 5.198523 2.576442 4.789096 6.246651 43 H 11.269326 4.796671 3.546155 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633186 2.243273 0.000000 39 H 8.332286 4.693942 2.450941 0.000000 40 H 6.513261 6.336644 4.950816 4.297747 0.000000 41 H 4.096874 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477380 8.881618 10.716315 8.886721 43 H 3.193496 6.906272 8.548497 10.574655 9.391853 41 42 43 41 H 0.000000 42 H 6.536021 0.000000 43 H 7.008102 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200920 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3201561154 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000013 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1679 174. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3104 2922. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001074 0.000000121 -0.000000518 2 9 0.000000635 0.000001935 -0.000000485 3 9 0.000001377 -0.000000129 0.000000666 4 8 -0.000000465 -0.000000028 -0.000000190 5 1 -0.000000418 0.000000046 -0.000000212 6 7 0.000000897 -0.000000209 0.000000459 7 7 0.000000037 -0.000000135 0.000000084 8 7 0.000000392 -0.000000479 0.000000359 9 7 -0.000000187 -0.000000260 0.000000006 10 7 -0.000000592 -0.000000497 -0.000000031 11 6 0.000000348 -0.000000017 0.000000157 12 6 0.000000867 -0.000000475 0.000000592 13 6 0.000000225 -0.000000701 0.000000357 14 6 0.000000061 -0.000000202 0.000000127 15 6 0.000000473 0.000000247 0.000000160 16 6 0.000000342 0.000000892 -0.000000177 17 6 0.000000750 0.000001371 -0.000000204 18 6 0.000001339 0.000001296 0.000000083 19 6 0.000001467 0.000000734 0.000000387 20 6 0.000001146 0.000000286 0.000000425 21 6 0.000000107 -0.000000230 0.000000132 22 6 -0.000000342 -0.000000124 -0.000000124 23 6 -0.000001210 0.000000087 -0.000000567 24 6 -0.000000731 -0.000000113 -0.000000296 25 6 -0.000000729 -0.000000195 -0.000000250 26 6 -0.000001184 -0.000000081 -0.000000486 27 6 -0.000001135 -0.000000156 -0.000000451 28 6 -0.000000651 -0.000000347 -0.000000147 29 6 -0.000000202 -0.000000474 0.000000102 30 6 -0.000000245 -0.000000368 0.000000051 31 6 -0.000000640 -0.000000459 -0.000000196 32 1 0.000000176 0.000000255 -0.000000025 33 1 0.000001249 -0.000000717 0.000000834 34 1 -0.000000104 0.000000967 -0.000000423 35 1 0.000001553 0.000001583 0.000000074 36 1 0.000000367 -0.000000573 0.000000385 37 1 -0.000001605 0.000000201 -0.000000796 38 1 -0.000001574 0.000000075 -0.000000733 39 1 -0.000001512 -0.000000072 -0.000000655 40 1 0.000000195 -0.000000625 0.000000323 41 1 0.000000129 -0.000000470 0.000000238 42 1 0.000000606 -0.000000897 0.000000619 43 1 -0.000000139 -0.000001065 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 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 0.000000177 RMS 0.000000038 Search for a local minimum. Step number 206 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -1.14D-11 DEPred=-8.12D-12 R= 1.40D+00 Trust test= 1.40D+00 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.81286772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62873 0.37127 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 -0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 -0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 -0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 -0.00000 -0.00000 -0.00000 2.95563 D8 -0.00823 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 -0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 -0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 -0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 0.00000 -0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 0.00000 -0.00000 -0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54577 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85795 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 -0.00000 0.00000 0.00000 0.30109 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84763 D68 0.47167 0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09331 -0.00000 -0.00000 -0.00001 -0.00002 -0.09333 D76 3.02135 -0.00000 -0.00000 -0.00001 -0.00002 3.02133 D77 1.24516 -0.00000 -0.00000 -0.00001 -0.00002 1.24514 D78 -1.92336 -0.00000 -0.00000 -0.00001 -0.00002 -1.92338 D79 -2.68964 -0.00000 -0.00000 -0.00001 -0.00002 -2.68966 D80 0.42502 -0.00000 -0.00000 -0.00001 -0.00002 0.42501 D81 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D84 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13925 0.00000 0.00000 -0.00001 -0.00001 -3.13926 D86 0.00234 0.00000 0.00000 -0.00001 -0.00001 0.00233 D87 0.00180 0.00000 0.00000 -0.00001 -0.00001 0.00179 D88 -3.13980 -0.00000 0.00000 -0.00001 -0.00001 -3.13980 D89 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D90 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D93 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D94 0.00005 0.00000 -0.00000 0.00000 0.00000 0.00005 D95 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 -0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14098 -0.00000 -0.00000 0.00000 0.00000 3.14098 D100 -0.00040 -0.00000 -0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000019 0.000004 NO Predicted change in Energy=-9.748582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728838 5.277929 7.316783 2 9 0 -1.125661 7.880347 3.771373 3 9 0 3.832385 9.717968 3.954486 4 8 0 3.138736 5.678174 4.877465 5 1 0 3.377151 5.429821 3.958302 6 7 0 5.322734 7.403086 0.970480 7 7 0 4.498311 5.999969 2.520851 8 7 0 4.998404 7.112417 3.111061 9 7 0 2.015990 7.547900 8.471432 10 7 0 -0.444571 9.372468 15.439494 11 6 0 4.713127 6.224590 1.238921 12 6 0 5.480128 7.934844 2.169660 13 6 0 4.933349 7.261381 4.555587 14 6 0 3.529277 6.988478 5.058572 15 6 0 2.380155 8.045003 4.919173 16 6 0 1.043551 7.521108 4.564357 17 6 0 0.089444 8.349187 4.105271 18 6 0 0.282160 9.779918 4.196190 19 6 0 1.557746 10.217363 4.183380 20 6 0 2.589057 9.396524 4.382481 21 6 0 3.037548 7.616456 6.290601 22 6 0 2.288292 6.928973 7.362205 23 6 0 1.086611 5.483348 8.893703 24 6 0 1.331607 6.744126 9.356561 25 6 0 0.942202 7.293462 10.668429 26 6 0 0.248488 6.521581 11.607215 27 6 0 -0.110320 7.050885 12.833853 28 6 0 0.222760 8.373317 13.143676 29 6 0 0.915571 9.154618 12.215014 30 6 0 1.269264 8.614606 10.990460 31 6 0 -0.146570 8.926235 14.413885 32 1 0 4.420042 5.514106 0.479333 33 1 0 5.925488 8.891620 2.398544 34 1 0 0.837031 6.467207 4.690623 35 1 0 -0.579569 10.399900 4.437299 36 1 0 3.644159 8.421688 6.691008 37 1 0 0.575972 4.668841 9.384835 38 1 0 -0.017290 5.494933 11.384305 39 1 0 -0.647515 6.444862 13.553997 40 1 0 1.173547 10.179500 12.455436 41 1 0 1.805834 9.213425 10.265643 42 1 0 5.276794 8.258748 4.810332 43 1 0 5.594743 6.525084 5.018723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243154 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129847 4.312245 0.981520 0.000000 6 N 7.596574 7.046600 4.060062 4.796843 4.075064 7 N 5.585005 6.060420 4.040084 2.739640 1.910062 8 N 5.634137 6.207246 2.976551 2.938640 2.485440 9 N 2.562897 5.663130 5.330224 4.203931 5.167917 10 N 9.352401 11.782842 12.260389 11.749228 12.726658 11 C 6.836852 6.576191 4.511507 4.002035 3.132335 12 C 6.901032 6.797419 3.013336 4.231653 3.727854 13 C 4.671956 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911289 2.959898 1.379209 1.913936 15 C 3.718796 3.692600 2.416279 2.485772 2.959131 16 C 3.616257 2.337382 3.602184 2.807889 3.191626 17 C 4.736459 1.344537 3.988220 4.126593 4.399240 18 C 5.665587 2.402248 3.558983 5.044647 5.344053 19 C 5.851965 3.582187 2.340037 4.856492 5.126544 20 C 5.129612 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873239 3.241227 2.400860 3.215016 22 C 1.743845 5.045222 4.666397 2.908897 3.875516 23 C 1.715031 6.072727 7.061667 4.514348 5.441288 24 C 2.543270 6.206729 6.654325 4.946137 5.920545 25 C 3.989323 7.224255 7.701195 6.400717 7.377529 26 C 4.705945 8.070623 9.034681 7.372544 8.335847 27 C 6.079798 9.156826 10.074791 8.703150 9.672937 28 C 6.767746 9.481630 9.963869 9.170439 10.148174 29 C 6.299427 8.779832 8.778467 8.418298 9.386521 30 C 4.984027 7.641336 7.569143 7.034647 8.002330 31 C 8.197326 10.738508 11.218643 10.596530 11.574141 32 H 7.351807 6.869603 5.485844 4.583910 3.632898 33 H 7.406733 7.254380 2.735852 4.923136 4.572846 34 H 3.017684 2.587305 4.481237 2.440353 2.839836 35 H 6.313062 2.662672 4.490376 6.026129 6.370774 36 H 3.734069 5.618585 3.033863 3.327350 4.060818 37 H 2.444776 6.687322 8.098555 5.282319 6.154101 38 H 4.431794 8.054528 9.373166 7.234159 8.165292 39 H 6.775813 9.898938 11.087531 9.497669 10.454933 40 H 7.123167 9.272832 8.919001 9.030478 9.980812 41 H 4.918316 7.248883 6.647719 6.580812 7.521120 42 H 5.268355 6.497234 2.224435 3.351889 3.512468 43 H 4.667086 6.968245 3.799080 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630794 6.149635 0.000000 10 N 15.700085 14.237177 13.664702 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831661 15.432670 12 C 1.321201 2.197963 1.339657 7.201549 14.603333 13 C 3.608974 2.433222 1.453643 4.891515 12.322263 14 C 4.483401 2.890711 2.442641 3.774997 11.368308 15 C 4.966186 3.797460 3.315753 3.605312 10.973532 16 C 5.589391 4.292453 4.233198 4.026362 11.131516 17 C 6.173276 5.240928 5.159064 4.839112 11.392844 18 C 6.439093 5.905143 5.525941 5.125014 11.274132 19 C 5.693682 5.403456 4.756962 5.071825 11.463998 20 C 4.805053 4.318276 3.555082 4.523863 11.465645 21 C 5.794074 4.354065 3.769415 2.409212 9.945400 22 C 7.091316 5.402402 5.044857 1.299078 8.870277 23 C 9.187360 7.247057 7.169026 2.303136 7.766413 24 C 9.310729 7.570253 7.251711 1.377638 6.860399 25 C 10.641959 8.983433 8.579007 2.458567 5.385952 26 C 11.818001 10.044655 9.751688 3.743064 4.826412 27 C 13.053036 11.344688 10.983421 4.878416 3.505829 28 C 13.233963 11.694338 11.182576 5.072164 2.591219 29 C 12.203708 10.805768 10.184403 4.219818 3.506383 30 C 10.876507 9.433841 8.845789 2.835659 4.827576 31 C 14.593095 13.098940 12.550479 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197464 33 H 2.149049 3.226986 2.129020 7.346409 14.521544 34 H 5.902276 4.281494 4.497592 4.105163 11.208091 35 H 7.472410 6.986919 6.609103 5.580776 11.050889 36 H 6.048108 4.897399 4.045267 2.565999 9.703490 37 H 10.040379 8.016915 8.055384 3.346183 7.734631 38 H 11.857684 9.960249 9.809180 4.102894 5.626936 39 H 13.960909 12.182274 11.890204 5.843237 3.488146 40 H 12.523116 11.279119 10.552434 4.848434 3.489157 41 H 10.101780 8.806676 8.111398 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953968 12.122437 43 H 4.151282 2.777998 2.083207 5.076891 12.376324 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722385 4.145093 2.695378 1.567214 0.000000 16 C 5.119109 5.058555 3.898470 2.589745 1.478807 17 C 5.840233 5.742625 4.984929 3.820047 2.449963 18 C 6.404629 5.876224 5.301486 4.368021 2.816774 19 C 5.879499 4.964882 4.502340 3.883117 2.436574 20 C 4.945181 3.923185 3.175611 2.672040 1.469110 21 C 5.501303 4.801014 2.594304 1.467668 1.580074 22 C 6.623488 6.177550 3.870907 2.617309 2.687447 23 C 8.502749 8.397951 6.064490 4.789599 4.902267 24 C 8.809125 8.383293 6.024073 4.833443 4.741535 25 C 10.211659 9.655735 7.300487 6.185180 5.973815 26 C 11.292596 10.882776 8.498275 7.339366 7.182947 27 C 12.585344 12.073091 9.696009 8.585194 8.356608 28 C 12.903628 12.176256 9.858059 8.844192 8.509089 29 C 11.978360 11.100999 8.854022 7.920749 7.523665 30 C 10.614372 9.797958 7.527571 6.552804 6.198311 31 C 14.300183 13.511612 11.214426 10.236632 9.864607 32 H 1.080583 3.137030 4.464561 4.892512 5.502614 33 H 3.150809 1.079886 2.880078 4.054568 4.431672 34 H 5.195886 5.483390 4.174777 2.766821 2.218762 35 H 7.461600 6.923772 6.344806 5.376467 3.812834 36 H 5.974545 4.904120 2.751063 2.175347 2.208846 37 H 9.267811 9.315379 7.002116 5.728811 5.881810 38 H 11.217757 11.003839 8.617457 7.404304 7.351771 39 H 13.433023 13.014269 10.619988 9.482265 9.289103 40 H 12.408874 11.374635 9.222751 8.393192 7.925102 41 H 9.943199 8.982213 6.796805 5.918972 5.502708 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892871 3.180836 1.092735 2.117184 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659906 2.647774 22 C 3.118967 4.178464 4.709151 4.631645 3.880467 23 C 4.785139 5.668902 6.416719 6.694775 6.158036 24 C 4.863321 5.629852 6.078388 6.235088 5.775627 25 C 6.109155 6.701999 6.964768 7.140305 6.829944 26 C 7.157725 7.722992 8.095751 8.395611 8.120366 27 C 8.362840 8.826870 9.067022 9.361609 9.176838 28 C 8.660523 9.039420 9.057569 9.244977 9.132625 29 C 7.824147 8.191406 8.068069 8.127051 8.012967 30 C 6.522383 6.990583 6.963794 6.999171 6.783704 31 C 10.020178 10.327449 10.262255 10.451552 10.408357 32 H 5.667113 6.319745 7.009582 6.635761 5.801744 33 H 5.513833 6.104634 5.988970 4.901062 3.914423 34 H 1.081342 2.107931 3.395056 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396281 4.401357 3.723677 2.718978 37 H 5.620593 6.454103 7.289134 7.668449 7.171265 38 H 7.193223 7.819367 8.373754 8.754165 8.428582 39 H 9.210409 9.666850 9.977748 10.339411 10.163878 40 H 8.327849 8.616877 8.316813 8.281060 8.233427 41 H 5.995805 6.453145 6.283371 6.169552 5.937892 42 H 4.304064 5.235827 5.257138 4.249772 2.949834 43 H 4.681011 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484393 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332614 7.343033 9.050653 9.479270 10.912339 33 H 5.011422 6.459033 8.787385 8.609847 9.786635 34 H 2.953469 3.075181 4.323904 4.700241 6.035555 35 H 4.926035 5.369082 6.841650 6.420001 7.126901 36 H 1.084759 2.125342 4.475127 3.907337 4.938961 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725781 4.038933 2.673717 2.143445 42 H 2.760065 4.148674 6.475677 6.206994 7.351038 43 H 3.057452 4.072794 6.035225 6.085980 7.359057 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248398 13.644700 12.777357 11.402819 33 H 11.074521 12.194874 12.175697 11.024133 9.776409 34 H 6.941800 8.218903 8.687042 7.990294 6.669790 35 H 8.193579 9.051973 8.975064 8.017420 7.039132 36 H 6.269775 7.328694 7.303782 6.204596 4.915550 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631293 9.739447 9.746846 8.640148 7.374341 43 H 8.484732 9.690226 9.914082 8.977511 7.664040 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462522 4.166214 0.000000 34 H 10.077506 5.610822 6.084718 0.000000 35 H 10.094129 8.033218 6.981919 4.187721 0.000000 36 H 8.617832 6.902241 4.883702 3.962512 5.180000 37 H 6.628636 9.736494 9.759992 5.033676 7.658879 38 H 4.579181 11.773220 11.295928 6.817666 8.522661 39 H 2.673493 14.053231 13.177068 8.986867 9.937864 40 H 2.673744 13.256420 11.197350 8.613169 8.210512 41 H 4.593721 10.783826 8.886301 6.289765 6.408390 42 H 11.049283 5.198523 2.576442 4.789096 6.246653 43 H 11.269307 4.796671 3.546155 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633185 2.243272 0.000000 39 H 8.332283 4.693942 2.450941 0.000000 40 H 6.513252 6.336644 4.950816 4.297747 0.000000 41 H 4.096865 4.789743 4.289799 4.949459 2.475536 42 H 2.495794 7.477382 8.881617 10.716310 8.886705 43 H 3.193497 6.906275 8.548495 10.574646 9.391828 41 42 43 41 H 0.000000 42 H 6.536007 0.000000 43 H 7.008080 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200913 0.0637571 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3196862721 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2317 1455. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2006 738. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001019 0.000000003 -0.000000486 2 9 0.000000625 0.000001925 -0.000000437 3 9 0.000001270 -0.000000156 0.000000665 4 8 -0.000000453 -0.000000024 -0.000000275 5 1 -0.000000421 0.000000019 -0.000000167 6 7 0.000000888 -0.000000127 0.000000303 7 7 0.000000097 -0.000000044 0.000000082 8 7 0.000000369 -0.000000461 0.000000302 9 7 -0.000000366 -0.000000240 -0.000000012 10 7 -0.000000560 -0.000000644 -0.000000411 11 6 0.000000250 -0.000000119 0.000000267 12 6 0.000000910 -0.000000587 0.000000792 13 6 0.000000217 -0.000000693 0.000000347 14 6 -0.000000038 -0.000000267 0.000000064 15 6 0.000000638 0.000000384 0.000000048 16 6 0.000000288 0.000000927 -0.000000192 17 6 0.000000716 0.000001361 -0.000000208 18 6 0.000001380 0.000001245 0.000000124 19 6 0.000001583 0.000000746 0.000000392 20 6 0.000001110 0.000000340 0.000000352 21 6 0.000000180 -0.000000276 0.000000227 22 6 -0.000000349 -0.000000111 -0.000000055 23 6 -0.000001098 0.000000142 -0.000000577 24 6 -0.000000736 -0.000000077 -0.000000288 25 6 -0.000000699 -0.000000167 -0.000000240 26 6 -0.000001113 -0.000000052 -0.000000586 27 6 -0.000001162 -0.000000188 -0.000000441 28 6 -0.000000683 -0.000000436 -0.000000228 29 6 -0.000000180 -0.000000384 0.000000047 30 6 -0.000000246 -0.000000519 -0.000000008 31 6 -0.000000731 -0.000000205 0.000000363 32 1 0.000000158 0.000000278 -0.000000066 33 1 0.000001240 -0.000000700 0.000000825 34 1 -0.000000113 0.000000913 -0.000000424 35 1 0.000001547 0.000001611 0.000000118 36 1 0.000000387 -0.000000551 0.000000398 37 1 -0.000001590 0.000000187 -0.000000800 38 1 -0.000001555 0.000000056 -0.000000718 39 1 -0.000001517 -0.000000071 -0.000000632 40 1 0.000000158 -0.000000605 0.000000328 41 1 0.000000127 -0.000000458 0.000000235 42 1 0.000000598 -0.000000898 0.000000623 43 1 -0.000000106 -0.000001078 0.000000348 ------------------------------------------------------------------- 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 0.000000359 RMS 0.000000054 Search for a local minimum. Step number 207 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 1.36D-11 DEPred=-9.75D-12 R=-1.40D+00 Trust test=-1.40D+00 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00055 0.00212 0.00256 0.00402 0.00985 Eigenvalues --- 0.01209 0.01530 0.01583 0.01639 0.01824 Eigenvalues --- 0.01874 0.01967 0.01993 0.02043 0.02117 Eigenvalues --- 0.02140 0.02170 0.02188 0.02191 0.02217 Eigenvalues --- 0.02233 0.02239 0.02254 0.02307 0.02455 Eigenvalues --- 0.02465 0.02540 0.02593 0.02652 0.02891 Eigenvalues --- 0.03378 0.03884 0.04319 0.05336 0.05626 Eigenvalues --- 0.05824 0.05884 0.06641 0.06739 0.07517 Eigenvalues --- 0.07857 0.08644 0.09202 0.10196 0.12627 Eigenvalues --- 0.13174 0.14368 0.15836 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16052 0.16146 Eigenvalues --- 0.16797 0.17862 0.19794 0.20583 0.21299 Eigenvalues --- 0.22019 0.22566 0.22845 0.22919 0.24008 Eigenvalues --- 0.24299 0.24340 0.24482 0.24793 0.25006 Eigenvalues --- 0.25259 0.25923 0.26180 0.27412 0.28396 Eigenvalues --- 0.29571 0.29956 0.31354 0.32018 0.32525 Eigenvalues --- 0.33229 0.33885 0.34513 0.35043 0.35124 Eigenvalues --- 0.35313 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35545 0.35660 0.35788 0.35863 0.35991 Eigenvalues --- 0.36038 0.36236 0.36944 0.40944 0.42549 Eigenvalues --- 0.42775 0.44049 0.44805 0.46067 0.46650 Eigenvalues --- 0.47007 0.48276 0.48549 0.49756 0.50028 Eigenvalues --- 0.51155 0.52079 0.52095 0.53269 0.54134 Eigenvalues --- 0.55007 0.56311 0.57195 0.59574 0.60702 Eigenvalues --- 0.65053 0.67870 1.41816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-5.94541104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.46037182D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00016798 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 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55815 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 -0.00000 2.18735 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 -0.00000 2.77621 R25 2.98591 -0.00000 0.00000 0.00001 0.00001 2.98592 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09493 A7 2.28035 -0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 -0.00000 1.90184 A18 1.96128 0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87405 A20 1.90523 -0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12721 A25 2.10799 0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00001 0.00001 2.15127 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 -0.00000 0.00000 -0.00001 -0.00001 2.08083 A30 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00001 -0.00001 2.13012 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05394 A42 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02653 A46 2.14695 0.00000 0.00000 -0.00001 -0.00001 2.14695 A47 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00001 0.00001 1.94049 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24903 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00001 -0.00001 0.00933 D2 3.12548 -0.00000 0.00000 -0.00001 -0.00001 3.12547 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 -0.00002 -0.00002 3.13971 D5 -0.81310 0.00000 0.00000 0.00002 0.00002 -0.81308 D6 1.73458 0.00000 0.00000 0.00002 0.00002 1.73460 D7 2.95563 0.00000 0.00000 0.00003 0.00003 2.95566 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00001 0.00001 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00512 D17 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D18 -3.12968 0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 0.00000 -0.00001 -0.00001 0.00972 D20 -0.87137 0.00000 0.00000 -0.00002 -0.00002 -0.87139 D21 -3.02772 0.00000 0.00000 -0.00002 -0.00002 -3.02774 D22 1.18529 0.00000 0.00000 -0.00002 -0.00002 1.18528 D23 2.25164 0.00000 0.00000 -0.00001 -0.00001 2.25163 D24 0.09529 0.00000 0.00000 -0.00001 -0.00001 0.09528 D25 -1.97488 0.00000 0.00000 -0.00001 -0.00001 -1.97489 D26 -0.00793 0.00000 0.00000 0.00001 0.00001 -0.00793 D27 -3.12561 0.00000 0.00000 0.00001 0.00001 -3.12560 D28 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00155 D29 -3.14051 0.00000 0.00000 0.00001 0.00001 -3.14050 D30 1.14929 0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00000 -0.00000 -1.35165 D32 -2.66014 0.00000 0.00000 -0.00001 -0.00001 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01954 D34 0.76272 -0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54577 0.00000 0.00000 -0.00001 -0.00001 -0.54578 D36 -0.92430 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00001 0.00001 -0.03861 D40 -2.56382 -0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 0.00001 0.00001 2.45078 D42 -0.07442 -0.00000 0.00000 -0.00000 -0.00000 -0.07443 D43 0.10018 0.00000 0.00000 -0.00001 -0.00001 0.10017 D44 2.67303 0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 -0.00001 -0.00001 -2.36109 D46 0.21177 0.00000 0.00000 0.00001 0.00001 0.21178 D47 -2.85492 -0.00000 0.00000 -0.00002 -0.00002 -2.85494 D48 0.30109 -0.00000 0.00000 -0.00002 -0.00002 0.30107 D49 -0.25974 -0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00001 -0.00001 2.31862 D52 -0.80855 -0.00000 0.00000 -0.00001 -0.00001 -0.80857 D53 0.03502 0.00000 0.00000 0.00001 0.00001 0.03503 D54 3.04466 0.00000 0.00000 0.00001 0.00001 3.04467 D55 -2.51650 -0.00000 0.00000 -0.00001 -0.00001 -2.51651 D56 0.49314 0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00001 0.00001 1.19643 D58 -2.07713 0.00000 0.00000 0.00001 0.00001 -2.07711 D59 -0.21352 0.00000 0.00000 0.00001 0.00001 -0.21351 D60 -2.56588 0.00000 0.00000 0.00001 0.00001 -2.56587 D61 2.31373 0.00000 0.00000 -0.00001 -0.00001 2.31372 D62 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03864 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 0.00000 -0.00001 -0.00001 -0.25824 D72 2.69314 -0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 0.00001 0.00001 2.76421 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09333 0.00000 0.00000 0.00008 0.00008 -0.09325 D76 3.02133 0.00000 0.00000 0.00007 0.00007 3.02140 D77 1.24514 0.00000 0.00000 0.00007 0.00007 1.24521 D78 -1.92338 0.00000 0.00000 0.00006 0.00006 -1.92332 D79 -2.68966 0.00000 0.00000 0.00006 0.00006 -2.68960 D80 0.42501 0.00000 0.00000 0.00005 0.00005 0.42506 D81 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D82 -3.13558 -0.00000 0.00000 -0.00001 -0.00001 -3.13559 D83 3.14029 0.00000 0.00000 0.00003 0.00003 3.14032 D84 -0.00079 -0.00000 0.00000 0.00001 0.00001 -0.00077 D85 -3.13926 0.00000 0.00000 0.00022 0.00022 -3.13904 D86 0.00233 0.00000 0.00000 0.00022 0.00022 0.00255 D87 0.00179 0.00000 0.00000 0.00023 0.00023 0.00203 D88 -3.13980 0.00000 0.00000 0.00023 0.00023 -3.13957 D89 -3.14139 0.00000 0.00000 0.00001 0.00001 -3.14137 D90 0.00052 0.00000 0.00000 0.00003 0.00003 0.00055 D91 0.00021 0.00000 0.00000 0.00001 0.00001 0.00022 D92 -3.14106 0.00000 0.00000 0.00003 0.00003 -3.14104 D93 -3.14153 -0.00000 0.00000 -0.00001 -0.00001 -3.14154 D94 0.00005 -0.00000 0.00000 -0.00001 -0.00001 0.00004 D95 0.00006 -0.00000 0.00000 -0.00001 -0.00001 0.00005 D96 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D97 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14098 0.00000 0.00000 -0.00002 -0.00002 3.14097 D100 -0.00040 0.00000 0.00000 -0.00001 -0.00001 -0.00041 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 -0.00000 0.00000 -0.00001 -0.00001 3.14148 D104 0.00015 -0.00000 0.00000 -0.00001 -0.00001 0.00014 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000955 0.000006 NO RMS Displacement 0.000168 0.000004 NO Predicted change in Energy=-8.665664D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728891 5.277887 7.316793 2 9 0 -1.125652 7.880542 3.771516 3 9 0 3.832481 9.717948 3.954526 4 8 0 3.138687 5.678157 4.877426 5 1 0 3.377092 5.429807 3.958260 6 7 0 5.322678 7.403061 0.970441 7 7 0 4.498254 5.999936 2.520804 8 7 0 4.998381 7.112364 3.111024 9 7 0 2.016019 7.547869 8.471429 10 7 0 -0.444743 9.372518 15.439400 11 6 0 4.713050 6.224572 1.238874 12 6 0 5.480107 7.934794 2.169628 13 6 0 4.933358 7.261300 4.555553 14 6 0 3.529285 6.988441 5.058559 15 6 0 2.380207 8.045018 4.919203 16 6 0 1.043571 7.521189 4.564415 17 6 0 0.089485 8.349321 4.105385 18 6 0 0.282266 9.780041 4.196339 19 6 0 1.557870 10.217435 4.183497 20 6 0 2.589151 9.396544 4.382545 21 6 0 3.037610 7.616409 6.290614 22 6 0 2.288337 6.928934 7.362210 23 6 0 1.086653 5.483313 8.893707 24 6 0 1.331634 6.744097 9.356559 25 6 0 0.942203 7.293445 10.668413 26 6 0 0.248714 6.521486 11.607301 27 6 0 -0.110137 7.050809 12.833920 28 6 0 0.222676 8.373335 13.143622 29 6 0 0.915269 9.154711 12.214860 30 6 0 1.269006 8.614680 10.990327 31 6 0 -0.146701 8.926273 14.413810 32 1 0 4.419936 5.514110 0.479278 33 1 0 5.925487 8.891558 2.398521 34 1 0 0.837012 6.467292 4.690656 35 1 0 -0.579426 10.400055 4.437496 36 1 0 3.644260 8.421609 6.691026 37 1 0 0.575997 4.668813 9.384832 38 1 0 -0.016842 5.494758 11.384494 39 1 0 -0.647156 6.444723 13.554144 40 1 0 1.173042 10.179666 12.455189 41 1 0 1.805409 9.213559 10.265435 42 1 0 5.276845 8.258649 4.810314 43 1 0 5.594735 6.524968 5.018659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243207 0.000000 3 F 5.953492 5.290807 0.000000 4 O 2.845743 4.925254 4.201548 0.000000 5 H 3.744247 5.129881 4.312256 0.981520 0.000000 6 N 7.596568 7.046629 4.060068 4.796837 4.075059 7 N 5.585001 6.060468 4.040102 2.739640 1.910060 8 N 5.634124 6.207264 2.976556 2.938636 2.485435 9 N 2.562898 5.663034 5.330215 4.203935 5.167921 10 N 9.352403 11.782579 12.260355 11.749237 12.726664 11 C 6.836850 6.576242 4.511523 4.002030 3.132331 12 C 6.901020 6.797428 3.013332 4.231645 3.727846 13 C 4.671935 6.140829 2.758311 2.414702 2.476508 14 C 3.356640 4.911289 2.959903 1.379210 1.913939 15 C 3.718825 3.692599 2.416278 2.485772 2.959142 16 C 3.616303 2.337381 3.602185 2.807892 3.191649 17 C 4.736508 1.344537 3.988223 4.126597 4.399269 18 C 5.665629 2.402250 3.558982 5.044648 5.344078 19 C 5.852002 3.582190 2.340036 4.856497 5.126566 20 C 5.129639 4.058495 1.353651 3.791213 4.066432 21 C 2.869577 4.873230 3.241233 2.400861 3.215020 22 C 1.743846 5.045192 4.666400 2.908899 3.875519 23 C 1.715030 6.072713 7.061672 4.514346 5.441287 24 C 2.543272 6.206647 6.654321 4.946140 5.920548 25 C 3.989325 7.224119 7.701182 6.400721 7.377533 26 C 4.705946 8.070654 9.034696 7.372542 8.335847 27 C 6.079801 9.156796 10.074796 8.703151 9.672940 28 C 6.767749 9.481414 9.963843 9.170447 10.148181 29 C 6.299430 8.779461 8.778410 8.418311 9.386529 30 C 4.984028 7.640981 7.569089 7.034659 8.002338 31 C 8.197330 10.738264 11.218612 10.596539 11.574148 32 H 7.351811 6.869671 5.485864 4.583908 3.632898 33 H 7.406715 7.254366 2.735826 4.923126 4.572836 34 H 3.017735 2.587305 4.481237 2.440353 2.839856 35 H 6.313104 2.662675 4.490374 6.026129 6.370798 36 H 3.734061 5.618572 3.033868 3.327353 4.060822 37 H 2.444775 6.687312 8.098560 5.282316 6.154099 38 H 4.431796 8.054742 9.373209 7.234151 8.165290 39 H 6.775814 9.899008 11.087552 9.497666 10.454933 40 H 7.123168 9.272332 8.918917 9.030495 9.980822 41 H 4.918319 7.248382 6.647631 6.580831 7.521132 42 H 5.268335 6.497233 2.224435 3.351889 3.512464 43 H 4.667052 6.968253 3.799084 2.601770 2.691053 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184438 1.354984 0.000000 9 N 8.198768 6.630801 6.149642 0.000000 10 N 15.700086 14.237193 13.664727 7.611657 0.000000 11 C 1.353713 1.319069 2.091538 7.831663 15.432671 12 C 1.321201 2.197962 1.339656 7.201549 14.603347 13 C 3.608975 2.433220 1.453642 4.891531 12.322311 14 C 4.483400 2.890717 2.442640 3.774999 11.368316 15 C 4.966183 3.797473 3.315749 3.605287 10.973475 16 C 5.589398 4.292481 4.233203 4.026304 11.131388 17 C 6.173297 5.240969 5.159077 4.839029 11.392640 18 C 6.439115 5.905181 5.525952 5.124928 11.273910 19 C 5.693699 5.403490 4.756972 5.071769 11.463844 20 C 4.805060 4.318298 3.555086 4.523832 11.465564 21 C 5.794074 4.354071 3.769413 2.409212 9.945401 22 C 7.091314 5.402405 5.044856 1.299078 8.870278 23 C 9.187354 7.247055 7.169019 2.303135 7.766414 24 C 9.310727 7.570257 7.251714 1.377638 6.860399 25 C 10.641957 8.983440 8.579015 2.458567 5.385953 26 C 11.817999 10.044652 9.751677 3.743063 4.826411 27 C 13.053035 11.344689 10.983418 4.878416 3.505827 28 C 13.233964 11.694351 11.182595 5.072165 2.591219 29 C 12.203709 10.805791 10.184440 4.219819 3.506385 30 C 10.876507 9.433862 8.845824 2.835659 4.827578 31 C 14.593096 13.098956 12.550502 6.472190 1.157497 32 H 2.150424 2.099997 3.132906 8.590080 16.197459 33 H 2.149050 3.226985 2.129019 7.346404 14.521559 34 H 5.902276 4.281514 4.497593 4.105113 11.207977 35 H 7.472435 6.986959 6.609113 5.580673 11.050605 36 H 6.048109 4.897403 4.045267 2.566013 9.703516 37 H 10.040372 8.016911 8.055376 3.346182 7.734633 38 H 11.857681 9.960236 9.809149 4.102893 5.626934 39 H 13.960907 12.182269 11.890189 5.843237 3.488143 40 H 12.523117 11.279148 10.552487 4.848434 3.489160 41 H 10.101782 8.806707 8.111454 2.457099 5.644322 42 H 3.934305 3.309055 2.068598 4.953984 12.122490 43 H 4.151281 2.777987 2.083205 5.076924 12.376416 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481910 2.538733 0.000000 14 C 4.071214 3.612092 1.516208 0.000000 15 C 4.722394 4.145080 2.695372 1.567212 0.000000 16 C 5.119133 5.058550 3.898470 2.589744 1.478807 17 C 5.840274 5.742629 4.984932 3.820047 2.449961 18 C 6.404670 5.876226 5.301485 4.368018 2.816771 19 C 5.879534 4.964882 4.502341 3.883119 2.436575 20 C 4.945201 3.923179 3.175611 2.672041 1.469110 21 C 5.501307 4.801008 2.594301 1.467667 1.580079 22 C 6.623489 6.177544 3.870908 2.617308 2.687446 23 C 8.502746 8.397941 6.064482 4.789595 4.902274 24 C 8.809125 8.383290 6.024082 4.833444 4.741521 25 C 10.211659 9.655736 7.300507 6.185183 5.973787 26 C 11.292597 10.882766 8.498257 7.339361 7.182971 27 C 12.585345 12.073085 9.696005 8.585193 8.356615 28 C 12.903630 12.176265 9.858097 8.844198 8.509042 29 C 11.978361 11.101019 8.854097 7.920761 7.523568 30 C 10.614372 9.797976 7.527644 6.552815 6.198211 31 C 14.300185 13.511624 11.214470 10.236639 9.864554 32 H 1.080583 3.137030 4.464560 4.892517 5.502629 33 H 3.150809 1.079886 2.880078 4.054558 4.431645 34 H 5.195900 5.483381 4.174775 2.766818 2.218762 35 H 7.461645 6.923776 6.344802 5.376461 3.812830 36 H 5.974550 4.904117 2.751061 2.175348 2.208847 37 H 9.267806 9.315368 7.002108 5.728807 5.881817 38 H 11.217759 11.003816 8.617400 7.404293 7.351847 39 H 13.433025 13.014256 10.619961 9.482260 9.289137 40 H 12.408874 11.374666 9.222856 8.393208 7.924964 41 H 9.943199 8.982245 6.796920 5.918991 5.502551 42 H 4.148555 2.668224 1.085169 2.174631 2.906545 43 H 3.892862 3.180837 1.092735 2.117187 3.557194 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411945 1.446512 0.000000 19 C 2.771163 2.377416 1.348571 0.000000 20 C 2.436976 2.724302 2.345945 1.333050 0.000000 21 C 2.639133 3.742169 4.081570 3.659906 2.647777 22 C 3.118953 4.178440 4.709126 4.631634 3.880463 23 C 4.785139 5.668895 6.416710 6.694776 6.158040 24 C 4.863280 5.629788 6.078322 6.235048 5.775607 25 C 6.109086 6.701891 6.964655 7.140231 6.829905 26 C 7.157754 7.723023 8.095781 8.395642 8.120389 27 C 8.362835 8.826852 9.067001 9.361602 9.176839 28 C 8.660416 9.039251 9.057386 9.244852 9.132559 29 C 7.823948 8.191103 8.067739 8.126815 8.012835 30 C 6.522184 6.990287 6.963476 6.998943 6.783574 31 C 10.020059 10.327259 10.262048 10.451410 10.408281 32 H 5.667147 6.319801 7.009638 6.635806 5.801772 33 H 5.513811 6.104615 5.988947 4.901037 3.914396 34 H 1.081343 2.107932 3.395055 3.852327 3.427162 35 H 3.307280 2.182487 1.088618 2.160070 3.324144 36 H 3.478047 4.396270 4.401341 3.723669 2.718977 37 H 5.620595 6.454100 7.289128 7.668453 7.171270 38 H 7.193356 7.819544 8.373929 8.754299 8.428667 39 H 9.210459 9.666912 9.977810 10.339464 10.163915 40 H 8.327579 8.616466 8.316356 8.280725 8.233239 41 H 5.995510 6.452714 6.282896 6.169198 5.937687 42 H 4.304059 5.235824 5.257130 4.249766 2.949829 43 H 4.681013 5.871125 6.284428 5.534264 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890041 2.424736 0.000000 24 C 3.615425 2.219655 1.365219 0.000000 25 C 4.864171 3.588303 2.539099 1.474585 0.000000 26 C 6.102783 4.727248 3.023829 2.507612 1.399413 27 C 7.283068 5.975546 4.406204 3.776880 2.419858 28 C 7.447181 6.306978 5.211570 4.269198 2.794735 29 C 6.478225 5.512496 4.953645 3.762221 2.420028 30 C 5.119747 4.128439 3.772867 2.484392 1.398603 31 C 8.822805 7.722942 6.621682 5.702908 4.228455 32 H 6.332623 7.343037 9.050654 9.479271 10.912339 33 H 5.011409 6.459022 8.787371 8.609841 9.786634 34 H 2.953467 3.075168 4.323907 4.700205 6.035493 35 H 4.926021 5.369050 6.841636 6.419919 7.126760 36 H 1.084759 2.125345 4.475124 3.907345 4.938975 37 H 4.931739 3.482995 1.079530 2.208754 2.944551 38 H 6.307035 4.852780 2.724308 2.737107 2.160512 39 H 8.228561 6.869616 5.064591 4.650264 3.402034 40 H 6.931731 6.144068 5.894688 4.629233 3.402371 41 H 4.457399 3.725781 4.038933 2.673717 2.143445 42 H 2.760060 4.148674 6.475669 6.207004 7.351059 43 H 3.057450 4.072798 6.035216 6.086001 7.359098 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406305 1.398484 0.000000 29 C 2.783396 2.420971 1.397437 0.000000 30 C 2.408965 2.783265 2.406186 1.384285 0.000000 31 C 3.716967 2.452500 1.433721 2.452619 3.717734 32 H 11.926727 13.248404 13.644697 12.777346 11.402809 33 H 11.074503 12.194863 12.175705 11.024157 9.776431 34 H 6.941831 8.218902 8.686947 7.990119 6.669614 35 H 8.193608 9.051940 8.974831 8.017006 7.038740 36 H 6.269766 7.328693 7.303804 6.204641 4.915597 37 H 2.911853 4.247458 5.289312 5.314833 4.315987 38 H 1.083667 2.128575 3.382027 3.866988 3.397452 39 H 2.144451 1.083721 2.155152 3.402776 3.866981 40 H 3.867244 3.402901 2.154058 1.083853 2.145743 41 H 3.386910 3.865738 3.390425 2.143845 1.082522 42 H 8.631273 9.739442 9.746887 8.640230 7.374422 43 H 8.484702 9.690221 9.914156 8.977653 7.664179 31 32 33 34 35 31 C 0.000000 32 H 15.055504 0.000000 33 H 13.462534 4.166214 0.000000 34 H 10.077401 5.610846 6.084696 0.000000 35 H 10.093865 8.033279 6.981896 4.187722 0.000000 36 H 8.617857 6.902249 4.883692 3.962509 5.179977 37 H 6.628641 9.736492 9.759978 5.033681 7.658869 38 H 4.579182 11.773237 11.295894 6.817797 8.522864 39 H 2.673494 14.053241 13.177047 8.986918 9.937933 40 H 2.673744 13.256401 11.197389 8.612933 8.209940 41 H 4.593722 10.783809 8.886341 6.289510 6.407814 42 H 11.049330 5.198525 2.576442 4.789091 6.246641 43 H 11.269392 4.796662 3.546163 4.769364 7.312613 36 37 38 39 40 36 H 0.000000 37 H 5.545657 0.000000 38 H 6.633156 2.243277 0.000000 39 H 8.332269 4.693945 2.450941 0.000000 40 H 6.513314 6.336644 4.950815 4.297746 0.000000 41 H 4.096945 4.789743 4.289798 4.949458 2.475535 42 H 2.495790 7.477373 8.881557 10.716281 8.886823 43 H 3.193495 6.906266 8.548390 10.574599 9.392026 41 42 43 41 H 0.000000 42 H 6.536135 0.000000 43 H 7.008293 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200939 0.0637578 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3216089094 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000126 0.000111 -0.000070 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= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2026 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1677 193. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 5 cycles NFock= 5 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 -0.000000675 0.000000648 -0.000000456 2 9 0.000000970 0.000002311 -0.000000465 3 9 0.000001435 -0.000000298 0.000000591 4 8 -0.000000706 0.000000145 0.000000649 5 1 -0.000000363 0.000000313 -0.000000686 6 7 0.000000568 -0.000000762 0.000001685 7 7 -0.000000306 -0.000000621 0.000000183 8 7 0.000000489 -0.000000875 0.000000566 9 7 0.000000000 -0.000000045 -0.000000132 10 7 -0.000001268 0.000000819 0.000002611 11 6 0.000000847 0.000000882 -0.000000822 12 6 0.000000887 0.000000331 -0.000000559 13 6 0.000000862 -0.000000788 0.000000479 14 6 0.000000773 -0.000000583 0.000000012 15 6 -0.000000008 0.000000244 0.000001041 16 6 0.000000711 0.000000307 -0.000000311 17 6 0.000000213 0.000001339 -0.000000240 18 6 0.000001115 0.000001814 0.000000026 19 6 0.000001359 -0.000000043 0.000000709 20 6 0.000001579 0.000000599 0.000000200 21 6 -0.000000460 0.000000248 -0.000000923 22 6 -0.000000476 -0.000000246 -0.000000156 23 6 -0.000001844 -0.000000491 -0.000000109 24 6 -0.000000580 -0.000000432 -0.000000496 25 6 -0.000000835 -0.000000594 -0.000000324 26 6 -0.000001602 -0.000000326 0.000000303 27 6 -0.000001177 -0.000000724 -0.000000953 28 6 -0.000000373 0.000000332 -0.000000172 29 6 -0.000000155 -0.000000943 -0.000000211 30 6 -0.000000020 0.000000922 0.000000533 31 6 -0.000000011 -0.000002120 -0.000003171 32 1 0.000000124 0.000000135 0.000000254 33 1 0.000001402 -0.000000848 0.000000792 34 1 -0.000000112 0.000001116 -0.000000241 35 1 0.000001420 0.000001430 -0.000000066 36 1 0.000000458 -0.000000819 0.000000400 37 1 -0.000001584 0.000000351 -0.000000757 38 1 -0.000001587 0.000000216 -0.000000731 39 1 -0.000001563 -0.000000099 -0.000000708 40 1 0.000000294 -0.000000515 0.000000291 41 1 0.000000088 -0.000000587 0.000000410 42 1 0.000000654 -0.000000928 0.000000545 43 1 -0.000000543 -0.000000814 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003171 RMS 0.000000872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003065 RMS 0.000000300 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 117 131 133 138 147 150 157 161 166 173 175 182 187 192 197 207 208 DE= 1.43D-10 DEPred=-8.67D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 4.94D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00094 0.00219 0.00299 0.00393 0.00997 Eigenvalues --- 0.01212 0.01526 0.01584 0.01622 0.01824 Eigenvalues --- 0.01876 0.01967 0.01991 0.02050 0.02117 Eigenvalues --- 0.02140 0.02170 0.02189 0.02193 0.02218 Eigenvalues --- 0.02233 0.02240 0.02258 0.02313 0.02458 Eigenvalues --- 0.02461 0.02541 0.02590 0.02653 0.02879 Eigenvalues --- 0.03358 0.03881 0.04364 0.05363 0.05615 Eigenvalues --- 0.05816 0.05882 0.06641 0.06750 0.07516 Eigenvalues --- 0.07838 0.08633 0.09200 0.10185 0.12622 Eigenvalues --- 0.13147 0.14365 0.15837 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16024 0.16050 0.16145 Eigenvalues --- 0.16792 0.17869 0.19819 0.20571 0.21282 Eigenvalues --- 0.22018 0.22537 0.22837 0.22915 0.24007 Eigenvalues --- 0.24288 0.24340 0.24483 0.24788 0.25005 Eigenvalues --- 0.25256 0.25917 0.26184 0.27388 0.28397 Eigenvalues --- 0.29536 0.29956 0.31356 0.31997 0.32508 Eigenvalues --- 0.33229 0.33886 0.34503 0.35044 0.35124 Eigenvalues --- 0.35311 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35547 0.35660 0.35784 0.35864 0.35991 Eigenvalues --- 0.36040 0.36235 0.36941 0.40952 0.42561 Eigenvalues --- 0.42774 0.44036 0.44827 0.46066 0.46630 Eigenvalues --- 0.47007 0.48279 0.48533 0.49729 0.50030 Eigenvalues --- 0.51156 0.52067 0.52090 0.53258 0.54170 Eigenvalues --- 0.55003 0.56311 0.57227 0.59595 0.60709 Eigenvalues --- 0.65055 0.67868 1.41657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-4.68560135D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30703 0.69297 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010976 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 3.29539 -0.00000 -0.00000 0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55815 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 -0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18735 0.00000 0.00000 0.00000 0.00000 2.18735 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 0.00000 0.00000 0.00000 0.00000 2.96160 R22 2.77349 -0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77621 -0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98592 -0.00000 -0.00001 -0.00000 -0.00001 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09493 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90184 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 -0.00000 0.00000 1.96128 A19 1.87405 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12721 0.00000 0.00000 -0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 -0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15127 -0.00000 -0.00000 -0.00000 -0.00000 2.15127 A28 1.94635 0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 0.00001 -0.00000 0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10300 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 -0.00000 0.00000 2.08275 A33 2.09987 0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13012 0.00000 0.00000 0.00000 0.00001 2.13013 A41 2.05394 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02653 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 -0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94049 0.00000 -0.00000 0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 0.00000 2.19497 A51 2.09899 0.00000 -0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24903 0.00000 0.00000 -0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 0.00000 3.14186 D1 0.00933 0.00000 0.00000 -0.00000 0.00000 0.00933 D2 3.12547 0.00000 0.00001 -0.00000 0.00001 3.12547 D3 -0.00799 -0.00000 -0.00000 0.00000 -0.00000 -0.00799 D4 3.13971 -0.00000 0.00002 -0.00000 0.00001 3.13973 D5 -0.81308 -0.00000 -0.00002 -0.00000 -0.00002 -0.81310 D6 1.73460 0.00000 -0.00001 -0.00000 -0.00001 1.73458 D7 2.95566 -0.00000 -0.00002 -0.00000 -0.00002 2.95564 D8 -0.00823 -0.00000 -0.00000 0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00512 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D17 3.13427 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 0.00000 -3.12968 D19 0.00972 0.00000 0.00001 -0.00000 0.00001 0.00973 D20 -0.87139 0.00000 0.00001 0.00000 0.00002 -0.87137 D21 -3.02774 0.00000 0.00001 0.00000 0.00002 -3.02773 D22 1.18528 -0.00000 0.00001 0.00000 0.00002 1.18529 D23 2.25163 0.00000 0.00001 0.00001 0.00001 2.25165 D24 0.09528 -0.00000 0.00001 0.00001 0.00001 0.09529 D25 -1.97489 -0.00000 0.00001 0.00001 0.00001 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12560 -0.00000 -0.00001 0.00000 -0.00001 -3.12561 D28 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14050 0.00000 -0.00001 0.00000 -0.00001 -3.14051 D30 1.14929 0.00000 0.00000 -0.00000 0.00000 1.14929 D31 -1.35165 0.00000 0.00000 -0.00000 0.00000 -1.35165 D32 -2.66014 0.00000 0.00000 -0.00000 0.00000 -2.66014 D33 -3.01954 0.00000 0.00000 -0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 -0.00000 0.00000 0.76272 D35 -0.54578 0.00000 0.00000 -0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 0.00000 -0.92431 D37 2.85794 -0.00000 0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 -0.00000 0.00000 -0.00000 0.00000 1.54945 D39 -0.03861 -0.00000 -0.00001 0.00000 -0.00001 -0.03862 D40 -2.56382 0.00000 0.00000 0.00000 0.00001 -2.56382 D41 2.45078 0.00000 -0.00001 0.00000 -0.00001 2.45078 D42 -0.07443 0.00000 0.00000 0.00001 0.00001 -0.07442 D43 0.10017 0.00000 0.00001 -0.00000 0.00001 0.10017 D44 2.67303 -0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36109 -0.00000 0.00001 -0.00000 0.00001 -2.36108 D46 0.21178 -0.00000 -0.00000 -0.00000 -0.00001 0.21177 D47 -2.85494 0.00000 0.00001 -0.00000 0.00001 -2.85492 D48 0.30107 0.00000 0.00001 0.00000 0.00001 0.30108 D49 -0.25974 -0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 0.00000 2.89626 D51 2.31862 0.00000 0.00001 -0.00000 0.00001 2.31863 D52 -0.80857 0.00000 0.00001 0.00000 0.00001 -0.80855 D53 0.03503 0.00000 -0.00001 0.00000 -0.00000 0.03503 D54 3.04467 -0.00000 -0.00001 0.00000 -0.00001 3.04466 D55 -2.51651 0.00000 0.00000 0.00000 0.00001 -2.51650 D56 0.49314 -0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19643 -0.00000 -0.00001 0.00000 -0.00000 1.19643 D58 -2.07711 -0.00000 -0.00001 0.00000 -0.00001 -2.07712 D59 -0.21351 -0.00000 -0.00000 0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 -0.00001 0.00000 -0.00001 -2.56587 D61 2.31372 0.00000 0.00001 0.00000 0.00001 2.31372 D62 -0.03864 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 0.00000 -0.00000 3.13344 D64 -0.20372 -0.00000 -0.00000 0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 0.00000 -0.00000 0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 0.00000 2.69313 D73 2.76421 -0.00000 -0.00001 -0.00000 -0.00001 2.76420 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09325 -0.00000 -0.00005 0.00002 -0.00004 -0.09329 D76 3.02140 -0.00000 -0.00005 0.00002 -0.00003 3.02137 D77 1.24521 -0.00000 -0.00005 0.00002 -0.00003 1.24518 D78 -1.92332 -0.00000 -0.00004 0.00002 -0.00003 -1.92334 D79 -2.68960 -0.00000 -0.00004 0.00002 -0.00003 -2.68962 D80 0.42506 -0.00000 -0.00004 0.00002 -0.00002 0.42504 D81 0.00549 0.00000 0.00000 -0.00000 0.00000 0.00549 D82 -3.13559 0.00000 0.00001 -0.00000 0.00001 -3.13558 D83 3.14032 0.00000 -0.00002 -0.00000 -0.00002 3.14030 D84 -0.00077 -0.00000 -0.00001 -0.00000 -0.00001 -0.00078 D85 -3.13904 -0.00000 -0.00015 -0.00001 -0.00016 -3.13920 D86 0.00255 -0.00000 -0.00015 -0.00001 -0.00016 0.00239 D87 0.00203 -0.00000 -0.00016 -0.00001 -0.00017 0.00186 D88 -3.13957 -0.00000 -0.00016 -0.00001 -0.00017 -3.13974 D89 -3.14137 0.00000 -0.00001 0.00000 -0.00001 -3.14138 D90 0.00055 -0.00000 -0.00002 -0.00000 -0.00002 0.00053 D91 0.00022 0.00000 -0.00001 -0.00000 -0.00001 0.00022 D92 -3.14104 -0.00000 -0.00002 -0.00000 -0.00002 -3.14106 D93 -3.14154 0.00000 0.00001 -0.00000 0.00001 -3.14153 D94 0.00004 -0.00000 0.00001 -0.00000 0.00001 0.00005 D95 0.00005 0.00000 0.00001 0.00000 0.00001 0.00006 D96 -3.14155 -0.00000 0.00001 0.00000 0.00001 -3.14155 D97 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14097 -0.00000 0.00001 0.00000 0.00001 3.14098 D100 -0.00041 0.00000 0.00001 0.00000 0.00001 -0.00040 D101 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D103 3.14148 0.00000 0.00001 0.00000 0.00001 3.14149 D104 0.00014 0.00000 0.00001 0.00000 0.00001 0.00014 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 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 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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 0.000626 0.000006 NO RMS Displacement 0.000110 0.000004 NO Predicted change in Energy=-1.232338D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728886 5.277906 7.316796 2 9 0 -1.125661 7.880417 3.771453 3 9 0 3.832417 9.717957 3.954489 4 8 0 3.138722 5.678167 4.877450 5 1 0 3.377128 5.429817 3.958283 6 7 0 5.322706 7.403079 0.970458 7 7 0 4.498280 5.999961 2.520826 8 7 0 4.998393 7.112399 3.111040 9 7 0 2.016007 7.547889 8.471431 10 7 0 -0.444660 9.372494 15.439447 11 6 0 4.713086 6.224588 1.238896 12 6 0 5.480120 7.934825 2.169640 13 6 0 4.933355 7.261351 4.555567 14 6 0 3.529285 6.988464 5.058566 15 6 0 2.380178 8.045008 4.919190 16 6 0 1.043559 7.521136 4.564393 17 6 0 0.089457 8.349234 4.105332 18 6 0 0.282198 9.779962 4.196262 19 6 0 1.557790 10.217386 4.183431 20 6 0 2.589092 9.396529 4.382506 21 6 0 3.037581 7.616437 6.290607 22 6 0 2.288322 6.928956 7.362210 23 6 0 1.086649 5.483328 8.893711 24 6 0 1.331627 6.744113 9.356562 25 6 0 0.942205 7.293456 10.668421 26 6 0 0.248556 6.521552 11.607237 27 6 0 -0.110275 7.050864 12.833865 28 6 0 0.222717 8.373327 13.143649 29 6 0 0.915464 9.154650 12.214958 30 6 0 1.269181 8.614630 10.990415 31 6 0 -0.146638 8.926255 14.413847 32 1 0 4.419984 5.514115 0.479305 33 1 0 5.925493 8.891594 2.398528 34 1 0 0.837027 6.467237 4.690652 35 1 0 -0.579516 10.399956 4.437394 36 1 0 3.644209 8.421656 6.691014 37 1 0 0.576010 4.668821 9.384844 38 1 0 -0.017150 5.494878 11.384360 39 1 0 -0.647419 6.444823 13.554032 40 1 0 1.173373 10.179557 12.455349 41 1 0 1.805702 9.213467 10.265576 42 1 0 5.276816 8.258712 4.810317 43 1 0 5.594744 6.525042 5.018690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243182 0.000000 3 F 5.953486 5.290803 0.000000 4 O 2.845744 4.925251 4.201543 0.000000 5 H 3.744247 5.129859 4.312243 0.981520 0.000000 6 N 7.596573 7.046621 4.060057 4.796842 4.075063 7 N 5.585001 6.060437 4.040081 2.739639 1.910060 8 N 5.634130 6.207257 2.976548 2.938639 2.485438 9 N 2.562897 5.663078 5.330226 4.203933 5.167919 10 N 9.352402 11.782705 12.260383 11.749233 12.726661 11 C 6.836851 6.576214 4.511502 4.002034 3.132334 12 C 6.901028 6.797434 3.013332 4.231652 3.727852 13 C 4.671944 6.140827 2.758309 2.414702 2.476511 14 C 3.356642 4.911289 2.959900 1.379209 1.913936 15 C 3.718810 3.692601 2.416279 2.485773 2.959134 16 C 3.616279 2.337382 3.602184 2.807890 3.191634 17 C 4.736484 1.344537 3.988220 4.126594 4.399250 18 C 5.665610 2.402249 3.558983 5.044648 5.344061 19 C 5.851983 3.582187 2.340037 4.856492 5.126548 20 C 5.129627 4.058494 1.353651 3.791211 4.066420 21 C 2.869577 4.873234 3.241234 2.400861 3.215017 22 C 1.743846 5.045206 4.666403 2.908898 3.875517 23 C 1.715030 6.072716 7.061673 4.514347 5.441287 24 C 2.543270 6.206682 6.654328 4.946138 5.920546 25 C 3.989324 7.224179 7.701196 6.400719 7.377530 26 C 4.705945 8.070595 9.034689 7.372544 8.335847 27 C 6.079799 9.156773 10.074796 8.703151 9.672938 28 C 6.767746 9.481515 9.963865 9.170443 10.148177 29 C 6.299428 8.779672 8.778454 8.418304 9.386525 30 C 4.984027 7.641187 7.569132 7.034653 8.002334 31 C 8.197327 10.738380 11.218638 10.596534 11.574144 32 H 7.351808 6.869630 5.485839 4.583909 3.632898 33 H 7.406728 7.254391 2.735847 4.923135 4.572844 34 H 3.017706 2.587305 4.481236 2.440354 2.839845 35 H 6.313087 2.662674 4.490376 6.026129 6.370782 36 H 3.734064 5.618580 3.033873 3.327351 4.060819 37 H 2.444776 6.687316 8.098562 5.282317 6.154099 38 H 4.431794 8.054561 9.373182 7.234156 8.165291 39 H 6.775813 9.898914 11.087541 9.497669 10.454932 40 H 7.123167 9.272630 8.918980 9.030486 9.980816 41 H 4.918318 7.248693 6.647699 6.580820 7.521125 42 H 5.268344 6.497235 2.224438 3.351889 3.512467 43 H 4.667066 6.968249 3.799082 2.601767 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630797 6.149640 0.000000 10 N 15.700088 14.237184 13.664717 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432671 12 C 1.321201 2.197962 1.339656 7.201553 14.603345 13 C 3.608974 2.433222 1.453643 4.891524 12.322289 14 C 4.483402 2.890711 2.442641 3.774999 11.368313 15 C 4.966189 3.797463 3.315753 3.605297 10.973501 16 C 5.589401 4.292462 4.233203 4.026328 11.131448 17 C 6.173293 5.240941 5.159072 4.839067 11.392739 18 C 6.439108 5.905154 5.525948 5.124970 11.274021 19 C 5.693691 5.403462 4.756965 5.071797 11.463924 20 C 4.805056 4.318278 3.555082 4.523849 11.465608 21 C 5.794076 4.354066 3.769415 2.409213 9.945401 22 C 7.091317 5.402402 5.044857 1.299078 8.870278 23 C 9.187360 7.247055 7.169024 2.303136 7.766413 24 C 9.310730 7.570254 7.251714 1.377638 6.860399 25 C 10.641960 8.983435 8.579013 2.458567 5.385952 26 C 11.818002 10.044654 9.751688 3.743064 4.826412 27 C 13.053037 11.344689 10.983424 4.878416 3.505829 28 C 13.233966 11.694343 11.182587 5.072164 2.591219 29 C 12.203711 10.805777 10.184420 4.219818 3.506384 30 C 10.876510 9.433849 8.845805 2.835659 4.827577 31 C 14.593098 13.098947 12.550492 6.472189 1.157498 32 H 2.150424 2.099996 3.132906 8.590077 16.197460 33 H 2.149049 3.226985 2.129020 7.346413 14.521560 34 H 5.902285 4.281503 4.497597 4.105130 11.208025 35 H 7.472426 6.986931 6.609109 5.580724 11.050747 36 H 6.048109 4.897399 4.045267 2.566008 9.703505 37 H 10.040378 8.016912 8.055381 3.346183 7.734631 38 H 11.857684 9.960244 9.809173 4.102893 5.626936 39 H 13.960910 12.182272 11.890203 5.843238 3.488146 40 H 12.523120 11.279130 10.552457 4.848434 3.489157 41 H 10.101784 8.806688 8.111421 2.457099 5.644321 42 H 3.934303 3.309055 2.068598 4.953978 12.122467 43 H 4.151281 2.777997 2.083207 5.076909 12.376372 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722389 4.145094 2.695376 1.567214 0.000000 16 C 5.119121 5.058562 3.898471 2.589745 1.478807 17 C 5.840250 5.742637 4.984932 3.820048 2.449963 18 C 6.404644 5.876233 5.301487 4.368021 2.816773 19 C 5.879508 4.964887 4.502340 3.883116 2.436573 20 C 4.945184 3.923187 3.175611 2.672040 1.469110 21 C 5.501305 4.801014 2.594303 1.467668 1.580075 22 C 6.623488 6.177550 3.870908 2.617309 2.687444 23 C 8.502748 8.397949 6.064487 4.789597 4.902269 24 C 8.809125 8.383295 6.024079 4.833444 4.741525 25 C 10.211659 9.655740 7.300499 6.185182 5.973798 26 C 11.292596 10.882777 8.498276 7.339365 7.182945 27 C 12.585343 12.073094 9.696016 8.585195 8.356600 28 C 12.903629 12.176265 9.858080 8.844196 8.509063 29 C 11.978361 11.101011 8.854055 7.920755 7.523624 30 C 10.614373 9.797969 7.527602 6.552810 6.198270 31 C 14.300184 13.511622 11.214451 10.236636 9.864578 32 H 1.080583 3.137030 4.464561 4.892513 5.502618 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195897 5.483396 4.174778 2.766820 2.218762 35 H 7.461617 6.923782 6.344805 5.376465 3.812833 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267809 9.315376 7.002112 5.728809 5.881813 38 H 11.217757 11.003835 8.617444 7.404301 7.351787 39 H 13.433023 13.014270 10.619987 9.482265 9.289103 40 H 12.408875 11.374652 9.222795 8.393200 7.925047 41 H 9.943200 8.982229 6.796849 5.918981 5.502650 42 H 4.148554 2.668222 1.085169 2.174632 2.906550 43 H 3.892870 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639132 3.742172 4.081575 3.659905 2.647776 22 C 3.118958 4.178451 4.709140 4.631640 3.880466 23 C 4.785135 5.668896 6.416715 6.694775 6.158040 24 C 4.863295 5.629815 6.078353 6.235067 5.775618 25 C 6.109114 6.701939 6.964709 7.140267 6.829926 26 C 7.157713 7.722973 8.095735 8.395605 8.120366 27 C 8.362815 8.826831 9.066984 9.361587 9.176830 28 C 8.660464 9.039331 9.057477 9.244916 9.132595 29 C 7.824060 8.191276 8.067932 8.126956 8.012917 30 C 6.522299 6.990461 6.963666 6.999082 6.783656 31 C 10.020113 10.327350 10.262152 10.451483 10.408322 32 H 5.667127 6.319766 7.009600 6.635771 5.801749 33 H 5.513837 6.104642 5.988976 4.901064 3.914422 34 H 1.081343 2.107931 3.395056 3.852323 3.427163 35 H 3.307281 2.182487 1.088618 2.160071 3.324147 36 H 3.478050 4.396278 4.401353 3.723676 2.718982 37 H 5.620592 6.454101 7.289133 7.668452 7.171269 38 H 7.193246 7.819397 8.373787 8.754193 8.428603 39 H 9.210400 9.666835 9.977735 10.339408 10.163881 40 H 8.327740 8.616713 8.316634 8.280933 8.233358 41 H 5.995693 6.452983 6.283196 6.169425 5.937821 42 H 4.304063 5.235827 5.257135 4.249769 2.949832 43 H 4.681012 5.871123 6.284429 5.534262 4.205248 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864173 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447182 6.306977 5.211568 4.269197 2.794733 29 C 6.478226 5.512496 4.953644 3.762221 2.420028 30 C 5.119748 4.128439 3.772868 2.484392 1.398604 31 C 8.822805 7.722941 6.621679 5.702906 4.228454 32 H 6.332616 7.343034 9.050652 9.479269 10.912337 33 H 5.011422 6.459033 8.787383 8.609850 9.786642 34 H 2.953465 3.075169 4.323898 4.700213 6.035514 35 H 4.926029 5.369068 6.841644 6.419959 7.126828 36 H 1.084759 2.125344 4.475127 3.907343 4.938971 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931731 6.144069 5.894688 4.629233 3.402371 41 H 4.457399 3.725781 4.038934 2.673717 2.143445 42 H 2.760063 4.148675 6.475674 6.207001 7.351051 43 H 3.057450 4.072795 6.035220 6.085992 7.359080 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248397 13.644697 12.777351 11.402815 33 H 11.074522 12.194878 12.175709 11.024150 9.776425 34 H 6.941786 8.218876 8.686985 7.990214 6.669712 35 H 8.193557 9.051924 8.974946 8.017247 7.038973 36 H 6.269777 7.328700 7.303796 6.204617 4.915571 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631294 9.739454 9.746869 8.640185 7.374376 43 H 8.484733 9.690238 9.914121 8.977571 7.664097 31 32 33 34 35 31 C 0.000000 32 H 15.055504 0.000000 33 H 13.462536 4.166214 0.000000 34 H 10.077444 5.610835 6.084721 0.000000 35 H 10.093997 8.033238 6.981925 4.187722 0.000000 36 H 8.617847 6.902243 4.883702 3.962509 5.179993 37 H 6.628637 9.736492 9.759989 5.033673 7.658877 38 H 4.579181 11.773222 11.295923 6.817685 8.522698 39 H 2.673494 14.053230 13.177069 8.986856 9.937846 40 H 2.673744 13.256413 11.197373 8.613070 8.210286 41 H 4.593721 10.783820 8.886323 6.289665 6.408176 42 H 11.049310 5.198523 2.576442 4.789095 6.246648 43 H 11.269351 4.796671 3.546155 4.769364 7.312616 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633180 2.243273 0.000000 39 H 8.332284 4.693942 2.450941 0.000000 40 H 6.513279 6.336643 4.950816 4.297747 0.000000 41 H 4.096897 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477378 8.881604 10.716310 8.886754 43 H 3.193494 6.906269 8.548471 10.574645 9.391907 41 42 43 41 H 0.000000 42 H 6.536056 0.000000 43 H 7.008159 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200929 0.0637574 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3206988357 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000107 -0.000088 0.000056 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1152 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2023 711. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 5 cycles NFock= 5 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 -0.000000996 0.000000205 -0.000000494 2 9 0.000000606 0.000001944 -0.000000496 3 9 0.000001536 -0.000000092 0.000000617 4 8 -0.000000490 -0.000000054 -0.000000099 5 1 -0.000000426 0.000000076 -0.000000269 6 7 0.000000816 -0.000000284 0.000000680 7 7 -0.000000038 -0.000000296 0.000000068 8 7 0.000000471 -0.000000475 0.000000445 9 7 -0.000000197 -0.000000222 -0.000000061 10 7 -0.000000701 -0.000000324 0.000000310 11 6 0.000000435 0.000000149 0.000000002 12 6 0.000000883 -0.000000370 0.000000313 13 6 0.000000269 -0.000000726 0.000000408 14 6 0.000000158 -0.000000105 0.000000181 15 6 0.000000312 0.000000036 0.000000173 16 6 0.000000434 0.000000849 -0.000000202 17 6 0.000000816 0.000001419 -0.000000150 18 6 0.000001290 0.000001284 0.000000126 19 6 0.000001371 0.000000870 0.000000384 20 6 0.000001094 0.000000178 0.000000481 21 6 0.000000017 -0.000000214 0.000000041 22 6 -0.000000307 -0.000000145 -0.000000168 23 6 -0.000001281 -0.000000002 -0.000000540 24 6 -0.000000701 -0.000000124 -0.000000298 25 6 -0.000000741 -0.000000230 -0.000000240 26 6 -0.000001259 -0.000000103 -0.000000404 27 6 -0.000001170 -0.000000183 -0.000000504 28 6 -0.000000627 -0.000000267 -0.000000139 29 6 -0.000000195 -0.000000531 0.000000099 30 6 -0.000000196 -0.000000232 0.000000125 31 6 -0.000000531 -0.000000686 -0.000000621 32 1 0.000000159 0.000000243 0.000000023 33 1 0.000001266 -0.000000747 0.000000848 34 1 -0.000000103 0.000001035 -0.000000408 35 1 0.000001567 0.000001541 0.000000046 36 1 0.000000358 -0.000000591 0.000000374 37 1 -0.000001595 0.000000201 -0.000000778 38 1 -0.000001558 0.000000087 -0.000000729 39 1 -0.000001512 -0.000000070 -0.000000666 40 1 0.000000194 -0.000000623 0.000000312 41 1 0.000000132 -0.000000486 0.000000252 42 1 0.000000622 -0.000000887 0.000000610 43 1 -0.000000182 -0.000001048 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001944 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 0.000000439 RMS 0.000000051 Search for a local minimum. Step number 209 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -8.23D-11 DEPred=-1.23D-10 R= 6.68D-01 Trust test= 6.68D-01 RLast= 3.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00094 0.00219 0.00299 0.00393 0.00997 Eigenvalues --- 0.01212 0.01526 0.01584 0.01622 0.01824 Eigenvalues --- 0.01876 0.01967 0.01991 0.02050 0.02117 Eigenvalues --- 0.02140 0.02170 0.02189 0.02193 0.02218 Eigenvalues --- 0.02233 0.02240 0.02258 0.02313 0.02458 Eigenvalues --- 0.02461 0.02541 0.02590 0.02653 0.02879 Eigenvalues --- 0.03358 0.03881 0.04364 0.05363 0.05615 Eigenvalues --- 0.05816 0.05882 0.06641 0.06750 0.07516 Eigenvalues --- 0.07838 0.08633 0.09200 0.10185 0.12622 Eigenvalues --- 0.13147 0.14365 0.15837 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16024 0.16050 0.16145 Eigenvalues --- 0.16792 0.17869 0.19819 0.20571 0.21282 Eigenvalues --- 0.22018 0.22537 0.22837 0.22915 0.24007 Eigenvalues --- 0.24288 0.24340 0.24483 0.24788 0.25005 Eigenvalues --- 0.25256 0.25917 0.26184 0.27388 0.28397 Eigenvalues --- 0.29536 0.29956 0.31356 0.31997 0.32508 Eigenvalues --- 0.33229 0.33886 0.34503 0.35044 0.35124 Eigenvalues --- 0.35311 0.35369 0.35432 0.35471 0.35486 Eigenvalues --- 0.35547 0.35660 0.35784 0.35864 0.35991 Eigenvalues --- 0.36040 0.36235 0.36941 0.40952 0.42561 Eigenvalues --- 0.42774 0.44036 0.44827 0.46066 0.46630 Eigenvalues --- 0.47007 0.48279 0.48533 0.49729 0.50030 Eigenvalues --- 0.51156 0.52067 0.52090 0.53258 0.54170 Eigenvalues --- 0.55003 0.56311 0.57227 0.59595 0.60709 Eigenvalues --- 0.65055 0.67868 1.41657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.37914418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.36853774D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18735 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15127 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10300 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10717 -0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00933 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12547 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D5 -0.81310 -0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00001 -0.00001 2.95563 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 -0.00000 0.00000 0.00000 0.00000 -3.02773 D22 1.18529 -0.00000 0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 0.00000 0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 -0.00000 0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 0.00000 0.00000 -0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35165 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54577 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85794 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 0.00000 -0.00001 -0.00001 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45078 -0.00000 0.00000 -0.00001 -0.00001 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00001 -0.00001 -0.07443 D43 0.10017 0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03503 0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19643 -0.00000 0.00000 -0.00001 -0.00001 1.19642 D58 -2.07712 -0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 0.00000 -0.00000 -0.00000 -2.56587 D61 2.31372 -0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09329 -0.00000 0.00000 -0.00003 -0.00003 -0.09332 D76 3.02137 -0.00000 0.00000 -0.00003 -0.00003 3.02134 D77 1.24518 -0.00000 0.00000 -0.00003 -0.00003 1.24515 D78 -1.92334 -0.00000 0.00000 -0.00003 -0.00003 -1.92337 D79 -2.68962 -0.00000 0.00000 -0.00003 -0.00003 -2.68965 D80 0.42504 -0.00000 0.00000 -0.00003 -0.00003 0.42501 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D84 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D85 -3.13920 -0.00000 0.00000 -0.00001 -0.00001 -3.13920 D86 0.00239 -0.00000 0.00000 -0.00001 -0.00001 0.00238 D87 0.00186 -0.00000 0.00000 -0.00001 -0.00001 0.00185 D88 -3.13974 -0.00000 0.00000 -0.00001 -0.00001 -3.13975 D89 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D90 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D91 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D100 -0.00040 -0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D105 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000121 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-9.386195D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728840 5.277923 7.316782 2 9 0 -1.125657 7.880386 3.771393 3 9 0 3.832406 9.717963 3.954497 4 8 0 3.138725 5.678171 4.877458 5 1 0 3.377137 5.429819 3.958294 6 7 0 5.322725 7.403082 0.970474 7 7 0 4.498297 5.999964 2.520842 8 7 0 4.998401 7.112406 3.111056 9 7 0 2.015996 7.547894 8.471432 10 7 0 -0.444601 9.372478 15.439478 11 6 0 4.713110 6.224589 1.238912 12 6 0 5.480128 7.934833 2.169656 13 6 0 4.933351 7.261363 4.555582 14 6 0 3.529278 6.988470 5.058571 15 6 0 2.380165 8.045006 4.919178 16 6 0 1.043555 7.521124 4.564365 17 6 0 0.089454 8.349214 4.105288 18 6 0 0.282183 9.779943 4.196215 19 6 0 1.557772 10.217377 4.183401 20 6 0 2.589077 9.396527 4.382494 21 6 0 3.037558 7.616447 6.290604 22 6 0 2.288298 6.928965 7.362206 23 6 0 1.086612 5.483343 8.893702 24 6 0 1.331610 6.744121 9.356561 25 6 0 0.942202 7.293459 10.668426 26 6 0 0.248542 6.521559 11.607237 27 6 0 -0.110274 7.050867 12.833872 28 6 0 0.222746 8.373320 13.143667 29 6 0 0.915505 9.154638 12.214981 30 6 0 1.269206 8.614623 10.990431 31 6 0 -0.146593 8.926242 14.413872 32 1 0 4.420016 5.514111 0.479322 33 1 0 5.925496 8.891604 2.398544 34 1 0 0.837027 6.467224 4.690626 35 1 0 -0.579540 10.399931 4.437330 36 1 0 3.644177 8.421672 6.691012 37 1 0 0.575966 4.668839 9.384831 38 1 0 -0.017186 5.494893 11.384351 39 1 0 -0.647428 6.444829 13.554035 40 1 0 1.173436 10.179537 12.455382 41 1 0 1.805737 9.213457 10.265596 42 1 0 5.276805 8.258726 4.810331 43 1 0 5.594740 6.525058 5.018712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243162 0.000000 3 F 5.953479 5.290804 0.000000 4 O 2.845747 4.925250 4.201544 0.000000 5 H 3.744248 5.129850 4.312246 0.981520 0.000000 6 N 7.596574 7.046601 4.060063 4.796843 4.075064 7 N 5.585005 6.060422 4.040086 2.739640 1.910062 8 N 5.634136 6.207247 2.976552 2.938640 2.485440 9 N 2.562897 5.663118 5.330221 4.203931 5.167917 10 N 9.352402 11.782801 12.260381 11.749230 12.726658 11 C 6.836852 6.576193 4.511508 4.002035 3.132335 12 C 6.901031 6.797420 3.013336 4.231653 3.727854 13 C 4.671953 6.140824 2.758308 2.414702 2.476512 14 C 3.356645 4.911289 2.959898 1.379209 1.913936 15 C 3.718800 3.692600 2.416279 2.485772 2.959131 16 C 3.616263 2.337382 3.602185 2.807889 3.191627 17 C 4.736465 1.344537 3.988221 4.126593 4.399242 18 C 5.665592 2.402248 3.558983 5.044647 5.344055 19 C 5.851969 3.582187 2.340037 4.856493 5.126546 20 C 5.129615 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873237 3.241227 2.400860 3.215016 22 C 1.743845 5.045218 4.666397 2.908897 3.875516 23 C 1.715031 6.072725 7.061667 4.514348 5.441288 24 C 2.543270 6.206719 6.654323 4.946137 5.920545 25 C 3.989324 7.224237 7.701192 6.400717 7.377529 26 C 4.705945 8.070644 9.034684 7.372543 8.335847 27 C 6.079799 9.156835 10.074792 8.703149 9.672937 28 C 6.767746 9.481598 9.963863 9.170440 10.148175 29 C 6.299428 8.779763 8.778454 8.418300 9.386522 30 C 4.984027 7.641269 7.569130 7.034650 8.002331 31 C 8.197327 10.738470 11.218636 10.596531 11.574142 32 H 7.351808 6.869605 5.485845 4.583910 3.632898 33 H 7.406732 7.254380 2.735851 4.923136 4.572845 34 H 3.017691 2.587305 4.481237 2.440353 2.839837 35 H 6.313068 2.662672 4.490376 6.026129 6.370776 36 H 3.734067 5.618583 3.033862 3.327350 4.060819 37 H 2.444776 6.687320 8.098555 5.282319 6.154101 38 H 4.431794 8.054590 9.373175 7.234156 8.165291 39 H 6.775813 9.898970 11.087536 9.497668 10.454932 40 H 7.123167 9.272734 8.918982 9.030481 9.980813 41 H 4.918317 7.248781 6.647699 6.580816 7.521122 42 H 5.268353 6.497234 2.224435 3.351889 3.512468 43 H 4.667082 6.968246 3.799081 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198768 6.630794 6.149636 0.000000 10 N 15.700084 14.237179 13.664706 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831661 15.432669 12 C 1.321201 2.197963 1.339657 7.201550 14.603336 13 C 3.608974 2.433222 1.453643 4.891517 12.322271 14 C 4.483401 2.890711 2.442641 3.774997 11.368309 15 C 4.966185 3.797459 3.315752 3.605308 10.973522 16 C 5.589390 4.292454 4.233198 4.026354 11.131496 17 C 6.173277 5.240929 5.159065 4.839100 11.392811 18 C 6.439094 5.905145 5.525942 5.125001 11.274095 19 C 5.693683 5.403458 4.756963 5.071817 11.463971 20 C 4.805053 4.318277 3.555082 4.523858 11.465631 21 C 5.794074 4.354065 3.769415 2.409212 9.945400 22 C 7.091316 5.402402 5.044857 1.299078 8.870277 23 C 9.187360 7.247057 7.169026 2.303136 7.766413 24 C 9.310729 7.570253 7.251712 1.377638 6.860399 25 C 10.641958 8.983433 8.579008 2.458567 5.385952 26 C 11.818001 10.044654 9.751685 3.743064 4.826412 27 C 13.053036 11.344687 10.983419 4.878416 3.505829 28 C 13.233963 11.694339 11.182579 5.072164 2.591219 29 C 12.203707 10.805772 10.184410 4.219818 3.506383 30 C 10.876506 9.433844 8.845796 2.835659 4.827577 31 C 14.593094 13.098942 12.550483 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590077 16.197462 33 H 2.149049 3.226986 2.129020 7.346409 14.521547 34 H 5.902274 4.281494 4.497592 4.105157 11.208073 35 H 7.472411 6.986921 6.609103 5.580762 11.050843 36 H 6.048107 4.897399 4.045267 2.566000 9.703494 37 H 10.040379 8.016915 8.055384 3.346183 7.734632 38 H 11.857684 9.960245 9.809173 4.102894 5.626936 39 H 13.960908 12.182271 11.890200 5.843237 3.488146 40 H 12.523115 11.279124 10.552445 4.848434 3.489157 41 H 10.101780 8.806682 8.111410 2.457099 5.644321 42 H 3.934302 3.309055 2.068598 4.953970 12.122446 43 H 4.151282 2.777997 2.083207 5.076897 12.376340 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722384 4.145092 2.695377 1.567214 0.000000 16 C 5.119109 5.058554 3.898470 2.589745 1.478807 17 C 5.840234 5.742626 4.984929 3.820047 2.449962 18 C 6.404631 5.876224 5.301486 4.368021 2.816773 19 C 5.879501 4.964882 4.502341 3.883117 2.436575 20 C 4.945181 3.923185 3.175611 2.672040 1.469110 21 C 5.501303 4.801013 2.594304 1.467668 1.580075 22 C 6.623487 6.177550 3.870908 2.617309 2.687446 23 C 8.502749 8.397951 6.064490 4.789599 4.902268 24 C 8.809125 8.383293 6.024074 4.833443 4.741533 25 C 10.211659 9.655736 7.300491 6.185181 5.973811 26 C 11.292596 10.882774 8.498270 7.339365 7.182955 27 C 12.585343 12.073090 9.696007 8.585193 8.356612 28 C 12.903628 12.176258 9.858065 8.844193 8.509081 29 C 11.978359 11.101003 8.854037 7.920752 7.523646 30 C 10.614371 9.797962 7.527586 6.552806 6.198291 31 C 14.300182 13.511614 11.214434 10.236633 9.864598 32 H 1.080583 3.137030 4.464560 4.892511 5.502613 33 H 3.150809 1.079886 2.880078 4.054568 4.431670 34 H 5.195885 5.483389 4.174777 2.766821 2.218762 35 H 7.461602 6.923773 6.344805 5.376466 3.812834 36 H 5.974545 4.904120 2.751063 2.175347 2.208845 37 H 9.267811 9.315378 7.002116 5.728811 5.881810 38 H 11.217758 11.003834 8.617443 7.404301 7.351790 39 H 13.433024 13.014266 10.619980 9.482264 9.289113 40 H 12.408872 11.374641 9.222773 8.393195 7.925073 41 H 9.943198 8.982220 6.796830 5.918976 5.502675 42 H 4.148554 2.668223 1.085169 2.174632 2.906553 43 H 3.892871 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639135 3.742174 4.081577 3.659906 2.647774 22 C 3.118966 4.178461 4.709147 4.631643 3.880466 23 C 4.785139 5.668901 6.416717 6.694774 6.158036 24 C 4.863316 5.629843 6.078378 6.235081 5.775623 25 C 6.109146 6.701984 6.964751 7.140293 6.829937 26 C 7.157738 7.723009 8.095767 8.395624 8.120373 27 C 8.362846 8.826878 9.067028 9.361614 9.176841 28 C 8.660507 9.039394 9.057539 9.244956 9.132614 29 C 7.824109 8.191349 8.068006 8.127004 8.012940 30 C 6.522345 6.990526 6.963732 6.999125 6.783677 31 C 10.020159 10.327419 10.262221 10.451528 10.408343 32 H 5.667113 6.319747 7.009585 6.635763 5.801745 33 H 5.513832 6.104633 5.988969 4.901061 3.914422 34 H 1.081342 2.107931 3.395055 3.852324 3.427162 35 H 3.307281 2.182486 1.088617 2.160071 3.324147 36 H 3.478052 4.396279 4.401354 3.723675 2.718977 37 H 5.620592 6.454102 7.289131 7.668448 7.171265 38 H 7.193260 7.819416 8.373803 8.754201 8.428604 39 H 9.210428 9.666876 9.977773 10.339430 10.163890 40 H 8.327795 8.616796 8.316722 8.280991 8.233388 41 H 5.995744 6.453057 6.283273 6.169477 5.937848 42 H 4.304064 5.235827 5.257138 4.249772 2.949834 43 H 4.681011 5.871121 6.284428 5.534264 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484393 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332614 7.343032 9.050653 9.479269 10.912338 33 H 5.011421 6.459032 8.787384 8.609847 9.786636 34 H 2.953469 3.075180 4.323905 4.700237 6.035547 35 H 4.926033 5.369077 6.841648 6.419990 7.126881 36 H 1.084759 2.125342 4.475127 3.907338 4.938963 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228562 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725781 4.038934 2.673717 2.143445 42 H 2.760065 4.148675 6.475677 6.206996 7.351041 43 H 3.057453 4.072795 6.035224 6.085984 7.359064 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248398 13.644698 12.777352 11.402815 33 H 11.074518 12.194872 12.175699 11.024139 9.776415 34 H 6.941814 8.218910 8.687027 7.990261 6.669756 35 H 8.193598 9.051981 8.975027 8.017342 7.039057 36 H 6.269772 7.328693 7.303785 6.204605 4.915559 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631287 9.739443 9.746852 8.640164 7.374358 43 H 8.484722 9.690221 9.914095 8.977540 7.664069 31 32 33 34 35 31 C 0.000000 32 H 15.055505 0.000000 33 H 13.462525 4.166214 0.000000 34 H 10.077489 5.610821 6.084716 0.000000 35 H 10.094087 8.033220 6.981919 4.187721 0.000000 36 H 8.617836 6.902241 4.883701 3.962512 5.179997 37 H 6.628637 9.736493 9.759991 5.033677 7.658876 38 H 4.579181 11.773224 11.295922 6.817702 8.522719 39 H 2.673493 14.053232 13.177064 8.986886 9.937894 40 H 2.673744 13.256414 11.197359 8.613123 8.210399 41 H 4.593721 10.783820 8.886311 6.289713 6.408272 42 H 11.049291 5.198523 2.576442 4.789096 6.246652 43 H 11.269322 4.796671 3.546156 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633177 2.243273 0.000000 39 H 8.332278 4.693942 2.450941 0.000000 40 H 6.513264 6.336644 4.950816 4.297747 0.000000 41 H 4.096881 4.789743 4.289799 4.949459 2.475536 42 H 2.495794 7.477382 8.881602 10.716301 8.886730 43 H 3.193498 6.906276 8.548468 10.574631 9.391869 41 42 43 41 H 0.000000 42 H 6.536034 0.000000 43 H 7.008126 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200918 0.0637572 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3200590999 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000013 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2255 208. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000973 -0.000000012 -0.000000475 2 9 0.000000681 0.000001974 -0.000000407 3 9 0.000001051 -0.000000251 0.000000689 4 8 -0.000000475 -0.000000002 -0.000000255 5 1 -0.000000428 0.000000048 -0.000000166 6 7 0.000000903 -0.000000110 0.000000256 7 7 0.000000138 0.000000079 0.000000125 8 7 0.000000369 -0.000000523 0.000000242 9 7 -0.000000409 -0.000000178 0.000000023 10 7 -0.000000642 -0.000000531 -0.000000190 11 6 0.000000205 -0.000000172 0.000000260 12 6 0.000000871 -0.000000582 0.000000944 13 6 0.000000270 -0.000000686 0.000000287 14 6 0.000000026 -0.000000336 -0.000000006 15 6 0.000000740 0.000000537 0.000000105 16 6 0.000000273 0.000000905 -0.000000203 17 6 0.000000543 0.000001247 -0.000000233 18 6 0.000001380 0.000001349 0.000000070 19 6 0.000001775 0.000000525 0.000000445 20 6 0.000001245 0.000000502 0.000000269 21 6 0.000000163 -0.000000202 0.000000129 22 6 -0.000000401 -0.000000166 0.000000005 23 6 -0.000001097 0.000000123 -0.000000535 24 6 -0.000000741 -0.000000124 -0.000000330 25 6 -0.000000685 -0.000000192 -0.000000279 26 6 -0.000001122 -0.000000091 -0.000000507 27 6 -0.000001113 -0.000000070 -0.000000401 28 6 -0.000000720 -0.000000341 -0.000000094 29 6 -0.000000282 -0.000000484 0.000000132 30 6 -0.000000244 -0.000000413 0.000000016 31 6 -0.000000590 -0.000000442 -0.000000125 32 1 0.000000156 0.000000266 -0.000000079 33 1 0.000001257 -0.000000704 0.000000807 34 1 -0.000000126 0.000000854 -0.000000409 35 1 0.000001487 0.000001631 0.000000150 36 1 0.000000413 -0.000000561 0.000000422 37 1 -0.000001574 0.000000206 -0.000000804 38 1 -0.000001553 0.000000046 -0.000000727 39 1 -0.000001511 -0.000000082 -0.000000662 40 1 0.000000161 -0.000000602 0.000000299 41 1 0.000000126 -0.000000464 0.000000234 42 1 0.000000592 -0.000000923 0.000000622 43 1 -0.000000138 -0.000001051 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001974 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 0.000000304 RMS 0.000000085 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 208 210 DE= -3.77D-11 DEPred=-9.39D-12 R= 4.02D+00 Trust test= 4.02D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00097 0.00219 0.00366 0.00446 0.01000 Eigenvalues --- 0.01212 0.01525 0.01587 0.01608 0.01824 Eigenvalues --- 0.01875 0.01967 0.01991 0.02052 0.02117 Eigenvalues --- 0.02141 0.02170 0.02189 0.02192 0.02218 Eigenvalues --- 0.02233 0.02241 0.02260 0.02316 0.02456 Eigenvalues --- 0.02465 0.02542 0.02591 0.02653 0.02885 Eigenvalues --- 0.03363 0.03896 0.04414 0.05360 0.05617 Eigenvalues --- 0.05824 0.05882 0.06641 0.06754 0.07516 Eigenvalues --- 0.07837 0.08622 0.09198 0.10171 0.12605 Eigenvalues --- 0.13133 0.14365 0.15827 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16044 0.16141 Eigenvalues --- 0.16761 0.17872 0.19760 0.20567 0.21287 Eigenvalues --- 0.22016 0.22522 0.22836 0.22915 0.24007 Eigenvalues --- 0.24281 0.24341 0.24473 0.24761 0.25003 Eigenvalues --- 0.25256 0.25906 0.26194 0.27380 0.28379 Eigenvalues --- 0.29491 0.29954 0.31278 0.31964 0.32503 Eigenvalues --- 0.33232 0.33886 0.34486 0.35044 0.35125 Eigenvalues --- 0.35309 0.35369 0.35432 0.35471 0.35485 Eigenvalues --- 0.35548 0.35656 0.35783 0.35863 0.35991 Eigenvalues --- 0.36039 0.36234 0.36940 0.40892 0.42508 Eigenvalues --- 0.42773 0.43963 0.44778 0.46065 0.46630 Eigenvalues --- 0.47007 0.48278 0.48526 0.49691 0.50021 Eigenvalues --- 0.51162 0.51984 0.52088 0.53236 0.54037 Eigenvalues --- 0.54939 0.56309 0.57165 0.59555 0.60682 Eigenvalues --- 0.65057 0.67868 1.40022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.52388819D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.71742498D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 -0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15127 A28 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 0.00000 -0.00001 -0.00001 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10300 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 0.00000 -0.00001 -0.00001 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 -0.00000 0.00933 D2 3.12548 -0.00000 0.00000 -0.00001 -0.00001 3.12547 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13973 -0.00000 0.00000 -0.00001 -0.00001 3.13972 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 0.00001 0.00001 1.73458 D7 2.95563 -0.00000 0.00000 0.00001 0.00001 2.95564 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 0.00000 -0.00000 -0.00000 0.00972 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 0.00000 0.00001 0.00001 2.25165 D24 0.09529 0.00000 0.00000 0.00001 0.00001 0.09529 D25 -1.97488 -0.00000 0.00000 0.00001 0.00001 -1.97487 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14050 D30 1.14929 0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00001 -0.00001 -1.35165 D32 -2.66014 0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01954 D34 0.76272 0.00000 0.00000 -0.00001 -0.00001 0.76272 D35 -0.54577 0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92430 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 0.00000 -0.00001 -0.00001 2.85794 D38 1.54945 0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00001 0.00001 -0.03862 D40 -2.56382 0.00000 0.00000 0.00001 0.00001 -2.56381 D41 2.45077 0.00000 0.00000 0.00001 0.00001 2.45078 D42 -0.07443 -0.00000 0.00000 0.00001 0.00001 -0.07442 D43 0.10018 0.00000 0.00000 -0.00001 -0.00001 0.10017 D44 2.67303 0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 0.00000 -0.00001 -0.00001 -2.36109 D46 0.21177 0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 0.00000 -0.00001 -0.00001 -2.85493 D48 0.30108 -0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00001 -0.00001 2.31862 D52 -0.80855 -0.00000 0.00000 -0.00000 -0.00000 -0.80856 D53 0.03502 0.00000 0.00000 0.00001 0.00001 0.03503 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04467 D55 -2.51650 0.00000 0.00000 0.00001 0.00001 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00001 0.00001 1.19643 D58 -2.07713 0.00000 0.00000 0.00001 0.00001 -2.07712 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21351 D60 -2.56587 0.00000 0.00000 0.00000 0.00000 -2.56587 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47830 D71 -0.25824 -0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 -0.00000 -0.00000 2.76419 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09332 0.00000 0.00000 0.00005 0.00005 -0.09327 D76 3.02134 0.00000 0.00000 0.00005 0.00005 3.02139 D77 1.24515 0.00000 0.00000 0.00005 0.00005 1.24520 D78 -1.92337 0.00000 0.00000 0.00004 0.00004 -1.92333 D79 -2.68965 0.00000 0.00000 0.00005 0.00005 -2.68960 D80 0.42501 0.00000 0.00000 0.00004 0.00004 0.42506 D81 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D82 -3.13558 -0.00000 0.00000 -0.00001 -0.00001 -3.13559 D83 3.14030 0.00000 0.00000 0.00001 0.00001 3.14030 D84 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D85 -3.13920 0.00000 0.00000 0.00004 0.00004 -3.13916 D86 0.00238 0.00000 0.00000 0.00004 0.00004 0.00242 D87 0.00185 0.00000 0.00000 0.00004 0.00004 0.00190 D88 -3.13975 0.00000 0.00000 0.00004 0.00004 -3.13970 D89 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D90 0.00053 0.00000 0.00000 0.00001 0.00001 0.00054 D91 0.00021 0.00000 0.00000 0.00000 0.00000 0.00022 D92 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14105 D93 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D96 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D100 -0.00040 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D105 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000304 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-5.554286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728912 5.277894 7.316803 2 9 0 -1.125663 7.880456 3.771498 3 9 0 3.832434 9.717949 3.954487 4 8 0 3.138715 5.678164 4.877442 5 1 0 3.377113 5.429816 3.958273 6 7 0 5.322693 7.403074 0.970445 7 7 0 4.498261 5.999958 2.520812 8 7 0 4.998387 7.112388 3.111028 9 7 0 2.016016 7.547883 8.471431 10 7 0 -0.444710 9.372507 15.439421 11 6 0 4.713063 6.224588 1.238882 12 6 0 5.480117 7.934814 2.169629 13 6 0 4.933358 7.261335 4.555557 14 6 0 3.529289 6.988456 5.058562 15 6 0 2.380190 8.045011 4.919199 16 6 0 1.043564 7.521152 4.564412 17 6 0 0.089464 8.349261 4.105366 18 6 0 0.282218 9.779986 4.196301 19 6 0 1.557814 10.217398 4.183458 20 6 0 2.589112 9.396532 4.382518 21 6 0 3.037599 7.616428 6.290610 22 6 0 2.288339 6.928948 7.362213 23 6 0 1.086670 5.483318 8.893716 24 6 0 1.331639 6.744106 9.356563 25 6 0 0.942206 7.293452 10.668418 26 6 0 0.248595 6.521535 11.607250 27 6 0 -0.110249 7.050852 12.833872 28 6 0 0.222693 8.373332 13.143634 29 6 0 0.915405 9.154668 12.214927 30 6 0 1.269134 8.614643 10.990390 31 6 0 -0.146676 8.926264 14.413826 32 1 0 4.419951 5.514120 0.479290 33 1 0 5.925501 8.891577 2.398519 34 1 0 0.837023 6.467254 4.690669 35 1 0 -0.579487 10.399987 4.437447 36 1 0 3.644236 8.421639 6.691018 37 1 0 0.576032 4.668811 9.384849 38 1 0 -0.017070 5.494847 11.384391 39 1 0 -0.647364 6.444799 13.554052 40 1 0 1.173275 10.179588 12.455302 41 1 0 1.805628 9.213491 10.265539 42 1 0 5.276828 8.258693 4.810309 43 1 0 5.594745 6.525020 5.018672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243197 0.000000 3 F 5.953491 5.290802 0.000000 4 O 2.845741 4.925253 4.201542 0.000000 5 H 3.744245 5.129865 4.312240 0.981520 0.000000 6 N 7.596572 7.046636 4.060052 4.796842 4.075063 7 N 5.584997 6.060446 4.040075 2.739639 1.910059 8 N 5.634126 6.207264 2.976544 2.938639 2.485438 9 N 2.562898 5.663049 5.330229 4.203934 5.167919 10 N 9.352402 11.782629 12.260383 11.749234 12.726661 11 C 6.836850 6.576227 4.511496 4.002033 3.132333 12 C 6.901026 6.797445 3.013329 4.231652 3.727852 13 C 4.671937 6.140830 2.758309 2.414702 2.476511 14 C 3.356640 4.911290 2.959901 1.379209 1.913936 15 C 3.718817 3.692601 2.416279 2.485773 2.959134 16 C 3.616291 2.337382 3.602183 2.807891 3.191637 17 C 4.736497 1.344537 3.988220 4.126596 4.399253 18 C 5.665623 2.402249 3.558982 5.044648 5.344063 19 C 5.851993 3.582187 2.340037 4.856492 5.126548 20 C 5.129634 4.058495 1.353651 3.791211 4.066419 21 C 2.869577 4.873231 3.241238 2.400862 3.215017 22 C 1.743846 5.045197 4.666407 2.908898 3.875517 23 C 1.715030 6.072710 7.061678 4.514345 5.441286 24 C 2.543271 6.206656 6.654332 4.946138 5.920545 25 C 3.989324 7.224137 7.701199 6.400719 7.377530 26 C 4.705945 8.070580 9.034697 7.372543 8.335846 27 C 6.079798 9.156743 10.074802 8.703150 9.672938 28 C 6.767746 9.481452 9.963867 9.170444 10.148178 29 C 6.299428 8.779583 8.778452 8.418307 9.386526 30 C 4.984028 7.641105 7.569129 7.034655 8.002335 31 C 8.197327 10.738309 11.218638 10.596536 11.574145 32 H 7.351808 6.869644 5.485832 4.583909 3.632897 33 H 7.406726 7.254402 2.735847 4.923136 4.572844 34 H 3.017717 2.587306 4.481235 2.440355 2.839848 35 H 6.313100 2.662674 4.490376 6.026130 6.370784 36 H 3.734061 5.618577 3.033881 3.327351 4.060819 37 H 2.444776 6.687312 8.098566 5.282315 6.154097 38 H 4.431794 8.054579 9.373193 7.234153 8.165289 39 H 6.775812 9.898901 11.087549 9.497667 10.454931 40 H 7.123167 9.272518 8.918974 9.030490 9.980819 41 H 4.918318 7.248587 6.647691 6.580825 7.521128 42 H 5.268338 6.497236 2.224440 3.351889 3.512466 43 H 4.667054 6.968252 3.799083 2.601767 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184438 1.354984 0.000000 9 N 8.198772 6.630797 6.149643 0.000000 10 N 15.700091 14.237187 13.664725 7.611656 0.000000 11 C 1.353712 1.319069 2.091538 7.831663 15.432671 12 C 1.321201 2.197962 1.339656 7.201556 14.603353 13 C 3.608974 2.433222 1.453643 4.891530 12.322303 14 C 4.483403 2.890711 2.442641 3.775000 11.368315 15 C 4.966192 3.797463 3.315754 3.605289 10.973485 16 C 5.589409 4.292466 4.233207 4.026310 11.131410 17 C 6.173304 5.240947 5.159078 4.839042 11.392681 18 C 6.439119 5.905158 5.525952 5.124947 11.273962 19 C 5.693697 5.403464 4.756967 5.071782 11.463884 20 C 4.805059 4.318277 3.555082 4.523842 11.465590 21 C 5.794077 4.354065 3.769415 2.409213 9.945402 22 C 7.091319 5.402401 5.044857 1.299078 8.870278 23 C 9.187359 7.247053 7.169022 2.303136 7.766413 24 C 9.310731 7.570253 7.251715 1.377638 6.860399 25 C 10.641962 8.983436 8.579016 2.458567 5.385952 26 C 11.818003 10.044653 9.751688 3.743064 4.826412 27 C 13.053039 11.344688 10.983426 4.878416 3.505828 28 C 13.233968 11.694346 11.182594 5.072165 2.591219 29 C 12.203715 10.805782 10.184431 4.219819 3.506383 30 C 10.876513 9.433853 8.845815 2.835660 4.827577 31 C 14.593101 13.098950 12.550500 6.472189 1.157498 32 H 2.150424 2.099996 3.132906 8.590076 16.197457 33 H 2.149049 3.226985 2.129020 7.346418 14.521571 34 H 5.902293 4.281507 4.497601 4.105112 11.207988 35 H 7.472437 6.986936 6.609113 5.580696 11.050670 36 H 6.048110 4.897398 4.045267 2.566013 9.703514 37 H 10.040377 8.016909 8.055378 3.346183 7.734631 38 H 11.857684 9.960240 9.809168 4.102893 5.626935 39 H 13.960911 12.182271 11.890203 5.843237 3.488146 40 H 12.523124 11.279137 10.552471 4.848435 3.489157 41 H 10.101788 8.806694 8.111434 2.457100 5.644321 42 H 3.934302 3.309055 2.068598 4.953984 12.122483 43 H 4.151281 2.777998 2.083207 5.076918 12.376397 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538733 0.000000 14 C 4.071213 3.612099 1.516208 0.000000 15 C 4.722391 4.145097 2.695375 1.567213 0.000000 16 C 5.119127 5.058568 3.898472 2.589745 1.478808 17 C 5.840260 5.742646 4.984934 3.820048 2.449963 18 C 6.404653 5.876242 5.301488 4.368021 2.816773 19 C 5.879512 4.964893 4.502339 3.883116 2.436573 20 C 4.945185 3.923189 3.175610 2.672040 1.469110 21 C 5.501305 4.801015 2.594302 1.467668 1.580075 22 C 6.623489 6.177552 3.870908 2.617309 2.687443 23 C 8.502746 8.397949 6.064485 4.789596 4.902269 24 C 8.809125 8.383297 6.024082 4.833444 4.741519 25 C 10.211659 9.655743 7.300506 6.185184 5.973788 26 C 11.292596 10.882778 8.498276 7.339365 7.182945 27 C 12.585343 12.073097 9.696019 8.585195 8.356596 28 C 12.903629 12.176271 9.858092 8.844198 8.509049 29 C 11.978362 11.101020 8.854073 7.920759 7.523602 30 C 10.614373 9.797977 7.527620 6.552813 6.198248 31 C 14.300184 13.511629 11.214464 10.236639 9.864562 32 H 1.080583 3.137030 4.464561 4.892513 5.502620 33 H 3.150809 1.079886 2.880078 4.054570 4.431674 34 H 5.195903 5.483402 4.174779 2.766820 2.218762 35 H 7.461626 6.923791 6.344805 5.376464 3.812832 36 H 5.974547 4.904122 2.751060 2.175348 2.208846 37 H 9.267807 9.315375 7.002109 5.728807 5.881814 38 H 11.217755 11.003833 8.617436 7.404299 7.351795 39 H 13.433022 13.014271 10.619986 9.482264 9.289103 40 H 12.408877 11.374663 9.222820 8.393205 7.925018 41 H 9.943202 8.982240 6.796875 5.918986 5.502619 42 H 4.148554 2.668222 1.085169 2.174632 2.906549 43 H 3.892870 3.180834 1.092735 2.117185 3.557194 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771159 2.377412 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639131 3.742169 4.081573 3.659904 2.647778 22 C 3.118952 4.178444 4.709134 4.631637 3.880466 23 C 4.785133 5.668893 6.416713 6.694776 6.158042 24 C 4.863280 5.629795 6.078335 6.235056 5.775614 25 C 6.109092 6.701906 6.964677 7.140248 6.829917 26 C 7.157707 7.722963 8.095727 8.395603 8.120368 27 C 8.362801 8.826810 9.066965 9.361577 9.176827 28 C 8.660432 9.039282 9.057427 9.244884 9.132580 29 C 7.824013 8.191205 8.067857 8.126905 8.012891 30 C 6.522253 6.990393 6.963596 6.999034 6.783631 31 C 10.020078 10.327296 10.262096 10.451447 10.408305 32 H 5.667133 6.319776 7.009609 6.635775 5.801749 33 H 5.513844 6.104651 5.988984 4.901071 3.914426 34 H 1.081343 2.107931 3.395056 3.852322 3.427163 35 H 3.307280 2.182488 1.088618 2.160071 3.324147 36 H 3.478049 4.396276 4.401350 3.723676 2.718984 37 H 5.620591 6.454099 7.289134 7.668454 7.171272 38 H 7.193258 7.819414 8.373806 8.754210 8.428615 39 H 9.210396 9.666827 9.977730 10.339407 10.163884 40 H 8.327680 8.616622 8.316536 8.280864 8.233323 41 H 5.995632 6.452894 6.283100 6.169356 5.937784 42 H 4.304063 5.235827 5.257135 4.249768 2.949831 43 H 4.681013 5.871125 6.284429 5.534262 4.205248 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615427 2.219656 1.365219 0.000000 25 C 4.864173 3.588304 2.539098 1.474585 0.000000 26 C 6.102786 4.727248 3.023827 2.507611 1.399414 27 C 7.283070 5.975545 4.406201 3.776879 2.419858 28 C 7.447183 6.306977 5.211568 4.269197 2.794733 29 C 6.478227 5.512496 4.953644 3.762221 2.420028 30 C 5.119749 4.128440 3.772868 2.484393 1.398604 31 C 8.822806 7.722941 6.621679 5.702906 4.228454 32 H 6.332617 7.343034 9.050651 9.479268 10.912335 33 H 5.011423 6.459035 8.787383 8.609854 9.786647 34 H 2.953463 3.075163 4.323894 4.700197 6.035490 35 H 4.926025 5.369059 6.841641 6.419935 7.126788 36 H 1.084759 2.125345 4.475126 3.907346 4.938976 37 H 4.931741 3.482997 1.079530 2.208753 2.944550 38 H 6.307037 4.852779 2.724305 2.737107 2.160512 39 H 8.228563 6.869615 5.064588 4.650264 3.402033 40 H 6.931733 6.144069 5.894688 4.629233 3.402371 41 H 4.457401 3.725782 4.038934 2.673717 2.143445 42 H 2.760062 4.148675 6.475673 6.207005 7.351059 43 H 3.057449 4.072796 6.035217 6.085998 7.359092 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248395 13.644694 12.777348 11.402812 33 H 11.074525 12.194883 12.175718 11.024163 9.776436 34 H 6.941778 8.218861 8.686953 7.990169 6.669669 35 H 8.193545 9.051898 8.974882 8.017152 7.038886 36 H 6.269778 7.328703 7.303804 6.204630 4.915584 37 H 2.911849 4.247453 5.289309 5.314831 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867244 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631295 9.739459 9.746883 8.640206 7.374396 43 H 8.484733 9.690243 9.914142 8.977604 7.664127 31 32 33 34 35 31 C 0.000000 32 H 15.055501 0.000000 33 H 13.462546 4.166214 0.000000 34 H 10.077409 5.610842 6.084727 0.000000 35 H 10.093925 8.033249 6.981934 4.187722 0.000000 36 H 8.617855 6.902243 4.883703 3.962507 5.179988 37 H 6.628636 9.736490 9.759989 5.033670 7.658877 38 H 4.579181 11.773222 11.295921 6.817694 8.522719 39 H 2.673494 14.053229 13.177071 8.986849 9.937837 40 H 2.673744 13.256409 11.197389 8.613014 8.210162 41 H 4.593721 10.783817 8.886338 6.289609 6.408058 42 H 11.049325 5.198523 2.576442 4.789095 6.246646 43 H 11.269375 4.796671 3.546153 4.769365 7.312615 36 37 38 39 40 36 H 0.000000 37 H 5.545658 0.000000 38 H 6.633177 2.243273 0.000000 39 H 8.332285 4.693941 2.450941 0.000000 40 H 6.513295 6.336643 4.950816 4.297747 0.000000 41 H 4.096915 4.789743 4.289799 4.949459 2.475536 42 H 2.495791 7.477376 8.881597 10.716310 8.886783 43 H 3.193492 6.906264 8.548456 10.574643 9.391951 41 42 43 41 H 0.000000 42 H 6.536085 0.000000 43 H 7.008202 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200938 0.0637576 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3212609101 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000003 0.000008 -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= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2639. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2227 2134. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 4 cycles NFock= 4 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 -0.000001037 0.000000197 -0.000000504 2 9 0.000000608 0.000001954 -0.000000503 3 9 0.000001668 -0.000000058 0.000000588 4 8 -0.000000491 -0.000000063 -0.000000087 5 1 -0.000000425 0.000000074 -0.000000279 6 7 0.000000847 -0.000000244 0.000000652 7 7 -0.000000022 -0.000000259 0.000000095 8 7 0.000000493 -0.000000490 0.000000397 9 7 -0.000000157 -0.000000242 0.000000003 10 7 -0.000000692 -0.000000309 0.000000354 11 6 0.000000404 0.000000081 0.000000023 12 6 0.000000854 -0.000000348 0.000000392 13 6 0.000000258 -0.000000740 0.000000338 14 6 0.000000242 -0.000000011 0.000000149 15 6 0.000000188 -0.000000116 0.000000178 16 6 0.000000443 0.000000869 -0.000000199 17 6 0.000000888 0.000001418 -0.000000139 18 6 0.000001277 0.000001295 0.000000144 19 6 0.000001278 0.000000899 0.000000363 20 6 0.000001042 0.000000136 0.000000534 21 6 -0.000000007 -0.000000217 0.000000020 22 6 -0.000000331 -0.000000157 -0.000000137 23 6 -0.000001306 0.000000002 -0.000000535 24 6 -0.000000683 -0.000000095 -0.000000328 25 6 -0.000000742 -0.000000232 -0.000000259 26 6 -0.000001258 -0.000000111 -0.000000409 27 6 -0.000001181 -0.000000175 -0.000000496 28 6 -0.000000629 -0.000000242 -0.000000092 29 6 -0.000000187 -0.000000543 0.000000109 30 6 -0.000000197 -0.000000237 0.000000107 31 6 -0.000000536 -0.000000715 -0.000000688 32 1 0.000000163 0.000000236 0.000000018 33 1 0.000001267 -0.000000756 0.000000839 34 1 -0.000000098 0.000001070 -0.000000413 35 1 0.000001584 0.000001522 0.000000021 36 1 0.000000367 -0.000000562 0.000000386 37 1 -0.000001591 0.000000203 -0.000000779 38 1 -0.000001588 0.000000099 -0.000000742 39 1 -0.000001539 -0.000000063 -0.000000682 40 1 0.000000235 -0.000000632 0.000000324 41 1 0.000000158 -0.000000500 0.000000263 42 1 0.000000628 -0.000000884 0.000000619 43 1 -0.000000194 -0.000001052 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001954 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 0.000000482 RMS 0.000000077 Search for a local minimum. Step number 211 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 2.05D-11 DEPred=-5.55D-11 R=-3.68D-01 Trust test=-3.68D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00097 0.00219 0.00366 0.00446 0.01000 Eigenvalues --- 0.01212 0.01525 0.01587 0.01608 0.01824 Eigenvalues --- 0.01875 0.01967 0.01991 0.02052 0.02117 Eigenvalues --- 0.02141 0.02170 0.02189 0.02192 0.02218 Eigenvalues --- 0.02233 0.02241 0.02260 0.02316 0.02456 Eigenvalues --- 0.02465 0.02542 0.02591 0.02653 0.02885 Eigenvalues --- 0.03363 0.03896 0.04414 0.05360 0.05617 Eigenvalues --- 0.05824 0.05882 0.06641 0.06754 0.07516 Eigenvalues --- 0.07837 0.08622 0.09198 0.10171 0.12605 Eigenvalues --- 0.13133 0.14365 0.15827 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16044 0.16141 Eigenvalues --- 0.16761 0.17872 0.19760 0.20567 0.21287 Eigenvalues --- 0.22016 0.22522 0.22836 0.22915 0.24007 Eigenvalues --- 0.24281 0.24341 0.24473 0.24761 0.25003 Eigenvalues --- 0.25256 0.25906 0.26194 0.27380 0.28379 Eigenvalues --- 0.29491 0.29954 0.31278 0.31964 0.32503 Eigenvalues --- 0.33232 0.33886 0.34486 0.35044 0.35125 Eigenvalues --- 0.35309 0.35369 0.35432 0.35471 0.35485 Eigenvalues --- 0.35548 0.35656 0.35783 0.35863 0.35991 Eigenvalues --- 0.36039 0.36234 0.36940 0.40892 0.42508 Eigenvalues --- 0.42773 0.43963 0.44778 0.46065 0.46630 Eigenvalues --- 0.47007 0.48278 0.48526 0.49691 0.50021 Eigenvalues --- 0.51162 0.51984 0.52088 0.53236 0.54037 Eigenvalues --- 0.54939 0.56309 0.57165 0.59555 0.60682 Eigenvalues --- 0.65057 0.67868 1.40022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.03062928D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.71742482D-04 Quartic linear search produced a step of -0.65319. Iteration 1 RMS(Cart)= 0.00004393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 0.00000 -0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 0.00000 -0.00000 0.00000 2.96160 R22 2.77349 -0.00000 -0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 -0.00000 2.79454 R24 2.77622 0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15127 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 -0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 -0.00000 0.00000 2.08083 A30 2.10300 -0.00000 -0.00000 0.00000 -0.00000 2.10300 A31 2.10047 0.00000 -0.00000 0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 -0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 -0.00000 2.13013 A41 2.05395 0.00000 -0.00000 0.00000 -0.00000 2.05395 A42 2.11432 0.00000 -0.00000 0.00000 -0.00000 2.11432 A43 2.10717 -0.00000 0.00000 -0.00000 0.00000 2.10717 A44 2.18920 0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 0.00000 2.02652 A46 2.14695 -0.00000 0.00000 -0.00000 0.00000 2.14695 A47 1.93019 0.00000 -0.00000 0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 -0.00000 0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 -0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 -0.00000 2.09028 A71 2.09355 0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 0.00000 3.14186 D1 0.00933 0.00000 0.00000 -0.00000 0.00000 0.00933 D2 3.12547 0.00000 0.00000 -0.00000 0.00000 3.12547 D3 -0.00799 -0.00000 -0.00000 0.00000 -0.00000 -0.00799 D4 3.13972 0.00000 0.00000 0.00000 0.00001 3.13973 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00001 -0.81310 D6 1.73458 0.00000 -0.00000 -0.00000 -0.00001 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00001 2.95563 D8 -0.00823 0.00000 -0.00000 0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00972 0.00000 0.00000 -0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 0.00000 0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 0.00000 0.00000 -3.02772 D22 1.18529 -0.00000 -0.00000 0.00000 0.00000 1.18530 D23 2.25165 -0.00000 -0.00000 0.00000 0.00000 2.25165 D24 0.09529 -0.00000 -0.00000 0.00000 -0.00000 0.09529 D25 -1.97487 -0.00000 -0.00000 0.00000 -0.00000 -1.97487 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 0.00000 0.00000 0.00156 D29 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35165 0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01954 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54577 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85794 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00001 0.00000 -0.00000 -0.03862 D40 -2.56381 -0.00000 -0.00000 0.00000 -0.00000 -2.56382 D41 2.45078 -0.00000 -0.00001 0.00000 -0.00001 2.45078 D42 -0.07442 0.00000 -0.00001 0.00000 -0.00000 -0.07442 D43 0.10017 -0.00000 0.00001 0.00000 0.00001 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36109 -0.00000 0.00000 -0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85493 0.00000 0.00000 -0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 -0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31862 0.00000 0.00000 -0.00000 0.00000 2.31863 D52 -0.80856 -0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03503 0.00000 -0.00001 0.00000 -0.00001 0.03503 D54 3.04467 -0.00000 -0.00000 0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 0.00000 -0.00000 0.49314 D57 1.19643 -0.00000 -0.00001 0.00000 -0.00001 1.19643 D58 -2.07712 -0.00000 -0.00001 0.00000 -0.00000 -2.07712 D59 -0.21351 -0.00000 -0.00000 0.00000 -0.00000 -0.21351 D60 -2.56587 -0.00000 -0.00000 0.00000 -0.00000 -2.56587 D61 2.31372 -0.00000 -0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 0.00000 -0.00000 3.13344 D64 -0.20372 -0.00000 -0.00000 0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 0.00000 -0.00000 0.47167 D69 0.48558 0.00000 -0.00000 0.00000 -0.00000 0.48558 D70 -2.47830 -0.00000 -0.00000 0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 0.00000 2.69313 D73 2.76419 -0.00000 0.00000 -0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09327 -0.00000 -0.00003 0.00001 -0.00003 -0.09330 D76 3.02139 -0.00000 -0.00003 0.00001 -0.00003 3.02137 D77 1.24520 -0.00000 -0.00003 0.00001 -0.00002 1.24517 D78 -1.92333 -0.00000 -0.00003 0.00001 -0.00002 -1.92335 D79 -2.68960 -0.00000 -0.00003 0.00001 -0.00002 -2.68963 D80 0.42506 -0.00000 -0.00003 0.00001 -0.00002 0.42504 D81 0.00549 0.00000 0.00000 -0.00000 -0.00000 0.00549 D82 -3.13559 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14030 -0.00000 -0.00000 -0.00000 -0.00001 3.14029 D84 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D85 -3.13916 -0.00000 -0.00003 -0.00003 -0.00005 -3.13922 D86 0.00242 -0.00000 -0.00003 -0.00003 -0.00005 0.00237 D87 0.00190 -0.00000 -0.00003 -0.00003 -0.00006 0.00184 D88 -3.13970 -0.00000 -0.00003 -0.00003 -0.00005 -3.13976 D89 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D90 0.00054 -0.00000 -0.00000 -0.00000 -0.00001 0.00053 D91 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14105 -0.00000 -0.00000 -0.00000 -0.00001 -3.14106 D93 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D94 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D95 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D97 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 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 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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 0.000245 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.943715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728887 5.277908 7.316797 2 9 0 -1.125662 7.880404 3.771447 3 9 0 3.832412 9.717956 3.954485 4 8 0 3.138727 5.678168 4.877454 5 1 0 3.377130 5.429818 3.958287 6 7 0 5.322707 7.403082 0.970459 7 7 0 4.498278 5.999966 2.520827 8 7 0 4.998393 7.112402 3.111041 9 7 0 2.016008 7.547891 8.471432 10 7 0 -0.444659 9.372493 15.439449 11 6 0 4.713084 6.224593 1.238897 12 6 0 5.480122 7.934828 2.169641 13 6 0 4.933355 7.261356 4.555569 14 6 0 3.529286 6.988466 5.058567 15 6 0 2.380175 8.045006 4.919188 16 6 0 1.043559 7.521131 4.564390 17 6 0 0.089455 8.349225 4.105327 18 6 0 0.282192 9.779953 4.196253 19 6 0 1.557783 10.217381 4.183423 20 6 0 2.589087 9.396527 4.382501 21 6 0 3.037578 7.616441 6.290606 22 6 0 2.288322 6.928959 7.362211 23 6 0 1.086653 5.483329 8.893713 24 6 0 1.331630 6.744114 9.356564 25 6 0 0.942207 7.293456 10.668423 26 6 0 0.248541 6.521558 11.607231 27 6 0 -0.110290 7.050870 12.833859 28 6 0 0.222719 8.373327 13.143651 29 6 0 0.915483 9.154644 12.214968 30 6 0 1.269200 8.614624 10.990425 31 6 0 -0.146637 8.926253 14.413849 32 1 0 4.419980 5.514120 0.479306 33 1 0 5.925498 8.891595 2.398529 34 1 0 0.837028 6.467231 4.690653 35 1 0 -0.579524 10.399946 4.437383 36 1 0 3.644203 8.421663 6.691013 37 1 0 0.576017 4.668821 9.384847 38 1 0 -0.017180 5.494890 11.384346 39 1 0 -0.647448 6.444833 13.554020 40 1 0 1.173405 10.179546 12.455366 41 1 0 1.805734 9.213458 10.265592 42 1 0 5.276815 8.258717 4.810318 43 1 0 5.594746 6.525047 5.018692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243180 0.000000 3 F 5.953485 5.290803 0.000000 4 O 2.845742 4.925252 4.201543 0.000000 5 H 3.744245 5.129855 4.312241 0.981520 0.000000 6 N 7.596572 7.046618 4.060053 4.796844 4.075065 7 N 5.584999 6.060429 4.040075 2.739639 1.910060 8 N 5.634130 6.207255 2.976545 2.938640 2.485440 9 N 2.562897 5.663083 5.330227 4.203932 5.167917 10 N 9.352401 11.782714 12.260386 11.749231 12.726659 11 C 6.836849 6.576206 4.511495 4.002034 3.132335 12 C 6.901028 6.797435 3.013331 4.231654 3.727855 13 C 4.671944 6.140827 2.758308 2.414702 2.476512 14 C 3.356641 4.911290 2.959899 1.379209 1.913936 15 C 3.718808 3.692601 2.416279 2.485773 2.959131 16 C 3.616278 2.337382 3.602184 2.807891 3.191630 17 C 4.736482 1.344537 3.988220 4.126595 4.399245 18 C 5.665609 2.402249 3.558983 5.044648 5.344057 19 C 5.851982 3.582187 2.340037 4.856492 5.126545 20 C 5.129625 4.058494 1.353651 3.791210 4.066417 21 C 2.869577 4.873234 3.241233 2.400861 3.215016 22 C 1.743846 5.045208 4.666403 2.908897 3.875516 23 C 1.715030 6.072719 7.061674 4.514345 5.441285 24 C 2.543270 6.206687 6.654329 4.946136 5.920544 25 C 3.989323 7.224186 7.701198 6.400717 7.377529 26 C 4.705945 8.070589 9.034689 7.372542 8.335845 27 C 6.079798 9.156769 10.074797 8.703149 9.672936 28 C 6.767746 9.481524 9.963868 9.170441 10.148175 29 C 6.299428 8.779693 8.778460 8.418302 9.386523 30 C 4.984027 7.641209 7.569137 7.034651 8.002332 31 C 8.197326 10.738389 11.218641 10.596532 11.574142 32 H 7.351806 6.869617 5.485831 4.583909 3.632898 33 H 7.406729 7.254396 2.735851 4.923137 4.572847 34 H 3.017703 2.587305 4.481237 2.440355 2.839842 35 H 6.313086 2.662673 4.490376 6.026130 6.370778 36 H 3.734064 5.618579 3.033872 3.327351 4.060819 37 H 2.444776 6.687319 8.098562 5.282315 6.154097 38 H 4.431793 8.054542 9.373179 7.234154 8.165288 39 H 6.775812 9.898903 11.087540 9.497667 10.454930 40 H 7.123167 9.272659 8.918989 9.030484 9.980815 41 H 4.918318 7.248726 6.647707 6.580818 7.521124 42 H 5.268344 6.497236 2.224439 3.351889 3.512468 43 H 4.667066 6.968249 3.799082 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630795 6.149640 0.000000 10 N 15.700088 14.237182 13.664716 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831661 15.432669 12 C 1.321201 2.197962 1.339656 7.201554 14.603346 13 C 3.608974 2.433222 1.453643 4.891524 12.322288 14 C 4.483402 2.890710 2.442641 3.774999 11.368312 15 C 4.966188 3.797457 3.315752 3.605299 10.973504 16 C 5.589399 4.292455 4.233202 4.026332 11.131453 17 C 6.173289 5.240932 5.159070 4.839072 11.392747 18 C 6.439104 5.905145 5.525945 5.124976 11.274032 19 C 5.693686 5.403454 4.756962 5.071802 11.463932 20 C 4.805052 4.318271 3.555080 4.523852 11.465614 21 C 5.794075 4.354064 3.769415 2.409213 9.945402 22 C 7.091317 5.402400 5.044857 1.299078 8.870277 23 C 9.187359 7.247053 7.169023 2.303136 7.766413 24 C 9.310730 7.570252 7.251713 1.377638 6.860399 25 C 10.641960 8.983433 8.579012 2.458567 5.385952 26 C 11.818002 10.044653 9.751689 3.743064 4.826412 27 C 13.053037 11.344687 10.983425 4.878416 3.505829 28 C 13.233966 11.694341 11.182587 5.072164 2.591219 29 C 12.203711 10.805775 10.184419 4.219819 3.506383 30 C 10.876510 9.433847 8.845803 2.835659 4.827577 31 C 14.593098 13.098944 12.550492 6.472189 1.157499 32 H 2.150424 2.099996 3.132905 8.590075 16.197457 33 H 2.149049 3.226985 2.129020 7.346415 14.521562 34 H 5.902285 4.281498 4.497597 4.105133 11.208028 35 H 7.472421 6.986922 6.609106 5.580731 11.050760 36 H 6.048108 4.897398 4.045268 2.566007 9.703505 37 H 10.040377 8.016910 8.055380 3.346183 7.734631 38 H 11.857683 9.960243 9.809174 4.102893 5.626935 39 H 13.960909 12.182271 11.890205 5.843237 3.488146 40 H 12.523121 11.279128 10.552455 4.848434 3.489157 41 H 10.101785 8.806685 8.111418 2.457099 5.644321 42 H 3.934302 3.309055 2.068598 4.953978 12.122466 43 H 4.151282 2.777999 2.083207 5.076908 12.376370 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538733 0.000000 14 C 4.071211 3.612098 1.516208 0.000000 15 C 4.722384 4.145095 2.695377 1.567214 0.000000 16 C 5.119114 5.058563 3.898471 2.589745 1.478807 17 C 5.840242 5.742637 4.984932 3.820048 2.449963 18 C 6.404635 5.876233 5.301487 4.368021 2.816773 19 C 5.879499 4.964887 4.502340 3.883116 2.436573 20 C 4.945177 3.923186 3.175611 2.672040 1.469111 21 C 5.501303 4.801015 2.594304 1.467668 1.580074 22 C 6.623487 6.177551 3.870908 2.617309 2.687445 23 C 8.502746 8.397950 6.064487 4.789597 4.902269 24 C 8.809123 8.383295 6.024078 4.833443 4.741526 25 C 10.211658 9.655740 7.300499 6.185182 5.973800 26 C 11.292594 10.882778 8.498278 7.339365 7.182943 27 C 12.585342 12.073095 9.696017 8.585195 8.356599 28 C 12.903627 12.176265 9.858079 8.844196 8.509066 29 C 11.978360 11.101012 8.854052 7.920755 7.523631 30 C 10.614372 9.797969 7.527599 6.552809 6.198278 31 C 14.300182 13.511623 11.214450 10.236636 9.864581 32 H 1.080583 3.137030 4.464561 4.892511 5.502612 33 H 3.150809 1.079886 2.880078 4.054570 4.431675 34 H 5.195893 5.483398 4.174779 2.766821 2.218762 35 H 7.461607 6.923782 6.344805 5.376466 3.812833 36 H 5.974545 4.904121 2.751063 2.175348 2.208845 37 H 9.267807 9.315376 7.002111 5.728808 5.881813 38 H 11.217754 11.003836 8.617448 7.404301 7.351781 39 H 13.433021 13.014271 10.619990 9.482265 9.289100 40 H 12.408874 11.374652 9.222790 8.393200 7.925057 41 H 9.943200 8.982229 6.796843 5.918980 5.502663 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180834 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639132 3.742172 4.081575 3.659905 2.647776 22 C 3.118959 4.178453 4.709142 4.631641 3.880467 23 C 4.785136 5.668898 6.416718 6.694777 6.158041 24 C 4.863298 5.629820 6.078359 6.235071 5.775621 25 C 6.109118 6.701945 6.964716 7.140273 6.829930 26 C 7.157709 7.722969 8.095731 8.395603 8.120365 27 C 8.362812 8.826829 9.066983 9.361587 9.176830 28 C 8.660469 9.039339 9.057486 9.244924 9.132600 29 C 7.824072 8.191294 8.067952 8.126972 8.012927 30 C 6.522313 6.990480 6.963688 6.999099 6.783666 31 C 10.020118 10.327358 10.262162 10.451491 10.408328 32 H 5.667118 6.319754 7.009588 6.635760 5.801739 33 H 5.513842 6.104647 5.988981 4.901069 3.914427 34 H 1.081343 2.107931 3.395056 3.852323 3.427163 35 H 3.307281 2.182487 1.088618 2.160071 3.324147 36 H 3.478050 4.396277 4.401352 3.723675 2.718980 37 H 5.620593 6.454104 7.289137 7.668454 7.171271 38 H 7.193234 7.819382 8.373773 8.754184 8.428597 39 H 9.210394 9.666827 9.977728 10.339403 10.163878 40 H 8.327757 8.616738 8.316663 8.280955 8.233373 41 H 5.995714 6.453013 6.283229 6.169451 5.937838 42 H 4.304064 5.235829 5.257137 4.249771 2.949834 43 H 4.681012 5.871123 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864173 3.588304 2.539098 1.474585 0.000000 26 C 6.102786 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447182 6.306977 5.211567 4.269197 2.794733 29 C 6.478226 5.512496 4.953644 3.762221 2.420028 30 C 5.119748 4.128440 3.772868 2.484393 1.398604 31 C 8.822806 7.722940 6.621678 5.702906 4.228453 32 H 6.332614 7.343031 9.050650 9.479266 10.912335 33 H 5.011424 6.459035 8.787384 8.609852 9.786643 34 H 2.953465 3.075170 4.323898 4.700215 6.035516 35 H 4.926029 5.369070 6.841648 6.419965 7.126837 36 H 1.084759 2.125344 4.475127 3.907343 4.938970 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852779 2.724304 2.737107 2.160512 39 H 8.228563 6.869615 5.064588 4.650264 3.402033 40 H 6.931732 6.144069 5.894688 4.629233 3.402371 41 H 4.457400 3.725781 4.038934 2.673717 2.143445 42 H 2.760064 4.148675 6.475674 6.207001 7.351051 43 H 3.057452 4.072796 6.035219 6.085991 7.359078 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926715 13.248393 13.644694 12.777350 11.402813 33 H 11.074525 12.194881 12.175711 11.024151 9.776426 34 H 6.941781 8.218872 8.686987 7.990223 6.669722 35 H 8.193553 9.051923 8.974958 8.017272 7.038999 36 H 6.269778 7.328701 7.303795 6.204616 4.915569 37 H 2.911849 4.247453 5.289309 5.314831 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631297 9.739456 9.746869 8.640182 7.374372 43 H 8.484737 9.690241 9.914119 8.977565 7.664090 31 32 33 34 35 31 C 0.000000 32 H 15.055501 0.000000 33 H 13.462538 4.166214 0.000000 34 H 10.077447 5.610829 6.084727 0.000000 35 H 10.094010 8.033225 6.981930 4.187722 0.000000 36 H 8.617846 6.902241 4.883703 3.962509 5.179992 37 H 6.628636 9.736490 9.759990 5.033673 7.658882 38 H 4.579181 11.773218 11.295926 6.817672 8.522682 39 H 2.673493 14.053226 13.177072 8.986848 9.937837 40 H 2.673744 13.256412 11.197374 8.613083 8.210322 41 H 4.593721 10.783820 8.886323 6.289682 6.408216 42 H 11.049309 5.198523 2.576442 4.789097 6.246650 43 H 11.269349 4.796672 3.546153 4.769364 7.312616 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633183 2.243272 0.000000 39 H 8.332286 4.693941 2.450941 0.000000 40 H 6.513276 6.336643 4.950816 4.297747 0.000000 41 H 4.096892 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477377 8.881609 10.716314 8.886750 43 H 3.193497 6.906267 8.548479 10.574651 9.391898 41 42 43 41 H 0.000000 42 H 6.536050 0.000000 43 H 7.008147 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200929 0.0637574 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3207550068 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000009 0.000015 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. B after Tr= 0.000025 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2000 1916. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001012 0.000000119 -0.000000444 2 9 0.000000588 0.000001915 -0.000000504 3 9 0.000001329 -0.000000168 0.000000666 4 8 -0.000000454 -0.000000032 -0.000000194 5 1 -0.000000425 0.000000059 -0.000000193 6 7 0.000000849 -0.000000251 0.000000585 7 7 -0.000000019 -0.000000304 0.000000028 8 7 0.000000490 -0.000000377 0.000000428 9 7 -0.000000228 -0.000000214 -0.000000033 10 7 -0.000000552 -0.000000546 -0.000000138 11 6 0.000000398 0.000000048 0.000000075 12 6 0.000000875 -0.000000424 0.000000404 13 6 0.000000157 -0.000000706 0.000000428 14 6 0.000000020 -0.000000098 0.000000082 15 6 0.000000428 0.000000258 0.000000045 16 6 0.000000343 0.000000940 -0.000000186 17 6 0.000000816 0.000001336 -0.000000133 18 6 0.000001316 0.000001260 0.000000061 19 6 0.000001543 0.000000775 0.000000363 20 6 0.000001172 0.000000272 0.000000512 21 6 0.000000127 -0.000000270 0.000000173 22 6 -0.000000347 -0.000000155 -0.000000155 23 6 -0.000001252 0.000000098 -0.000000626 24 6 -0.000000734 -0.000000134 -0.000000213 25 6 -0.000000751 -0.000000164 -0.000000262 26 6 -0.000001134 -0.000000083 -0.000000539 27 6 -0.000001229 -0.000000235 -0.000000482 28 6 -0.000000629 -0.000000390 -0.000000203 29 6 -0.000000091 -0.000000415 0.000000046 30 6 -0.000000276 -0.000000427 -0.000000009 31 6 -0.000000741 -0.000000326 0.000000093 32 1 0.000000184 0.000000262 0.000000015 33 1 0.000001239 -0.000000732 0.000000854 34 1 -0.000000105 0.000000962 -0.000000437 35 1 0.000001528 0.000001582 0.000000085 36 1 0.000000425 -0.000000617 0.000000408 37 1 -0.000001599 0.000000203 -0.000000790 38 1 -0.000001594 0.000000084 -0.000000731 39 1 -0.000001548 -0.000000061 -0.000000653 40 1 0.000000233 -0.000000618 0.000000356 41 1 0.000000176 -0.000000479 0.000000266 42 1 0.000000613 -0.000000873 0.000000605 43 1 -0.000000128 -0.000001072 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 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 0.000000201 RMS 0.000000063 Search for a local minimum. Step number 212 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -2.46D-11 DEPred=-3.94D-11 R= 6.23D-01 Trust test= 6.23D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00097 0.00219 0.00366 0.00446 0.01000 Eigenvalues --- 0.01212 0.01525 0.01587 0.01608 0.01824 Eigenvalues --- 0.01875 0.01967 0.01991 0.02052 0.02117 Eigenvalues --- 0.02141 0.02170 0.02189 0.02192 0.02218 Eigenvalues --- 0.02233 0.02241 0.02260 0.02316 0.02456 Eigenvalues --- 0.02465 0.02542 0.02591 0.02653 0.02885 Eigenvalues --- 0.03363 0.03896 0.04414 0.05360 0.05617 Eigenvalues --- 0.05824 0.05882 0.06641 0.06754 0.07516 Eigenvalues --- 0.07837 0.08622 0.09198 0.10171 0.12605 Eigenvalues --- 0.13133 0.14365 0.15827 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16044 0.16141 Eigenvalues --- 0.16761 0.17872 0.19760 0.20567 0.21287 Eigenvalues --- 0.22016 0.22522 0.22836 0.22915 0.24007 Eigenvalues --- 0.24281 0.24341 0.24473 0.24761 0.25003 Eigenvalues --- 0.25256 0.25906 0.26194 0.27380 0.28379 Eigenvalues --- 0.29491 0.29954 0.31278 0.31964 0.32503 Eigenvalues --- 0.33232 0.33886 0.34486 0.35044 0.35125 Eigenvalues --- 0.35309 0.35369 0.35432 0.35471 0.35485 Eigenvalues --- 0.35548 0.35656 0.35783 0.35863 0.35991 Eigenvalues --- 0.36039 0.36234 0.36940 0.40892 0.42508 Eigenvalues --- 0.42773 0.43963 0.44778 0.46065 0.46630 Eigenvalues --- 0.47007 0.48278 0.48526 0.49691 0.50021 Eigenvalues --- 0.51162 0.51984 0.52088 0.53236 0.54037 Eigenvalues --- 0.54939 0.56309 0.57165 0.59555 0.60682 Eigenvalues --- 0.65057 0.67868 1.40022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-8.28679857D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.71742489D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 -0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 -0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10300 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10717 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 -0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 -0.00000 2.12027 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00933 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12547 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13973 0.00000 0.00000 0.00001 0.00001 3.13974 D5 -0.81310 -0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95563 0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 0.00000 -0.00000 -0.00000 -3.02772 D22 1.18530 -0.00000 0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 0.00000 -0.00000 -0.00000 0.09529 D25 -1.97487 0.00000 0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 0.00000 -0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54577 -0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92430 -0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 -0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03862 0.00000 0.00000 -0.00000 -0.00000 -0.03862 D40 -2.56382 0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45078 0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03503 0.00000 0.00000 0.00000 0.00000 0.03503 D54 3.04466 -0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19643 -0.00000 0.00000 0.00000 0.00000 1.19643 D58 -2.07712 -0.00000 0.00000 -0.00000 -0.00000 -2.07712 D59 -0.21351 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 0.00000 -0.00000 -0.00000 -2.56587 D61 2.31373 -0.00000 0.00000 -0.00000 -0.00000 2.31373 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D64 -0.20372 -0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 0.00000 -0.00000 -0.00000 2.76419 D74 -0.24084 0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09330 -0.00000 0.00000 -0.00002 -0.00002 -0.09331 D76 3.02137 -0.00000 0.00000 -0.00001 -0.00001 3.02135 D77 1.24517 -0.00000 0.00000 -0.00002 -0.00002 1.24516 D78 -1.92335 -0.00000 0.00000 -0.00001 -0.00001 -1.92336 D79 -2.68963 -0.00000 0.00000 -0.00001 -0.00001 -2.68964 D80 0.42504 -0.00000 0.00000 -0.00001 -0.00001 0.42502 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13558 D83 3.14029 -0.00000 0.00000 -0.00001 -0.00001 3.14029 D84 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13922 -0.00000 0.00000 -0.00006 -0.00006 -3.13928 D86 0.00237 -0.00000 0.00000 -0.00006 -0.00006 0.00231 D87 0.00184 -0.00000 0.00000 -0.00007 -0.00007 0.00177 D88 -3.13976 -0.00000 0.00000 -0.00007 -0.00007 -3.13982 D89 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D90 0.00053 -0.00000 0.00000 -0.00001 -0.00001 0.00052 D91 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 0.00000 -0.00001 -0.00001 -3.14106 D93 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14153 D94 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 -0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000270 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.824337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728875 5.277917 7.316794 2 9 0 -1.125667 7.880354 3.771416 3 9 0 3.832383 9.717964 3.954475 4 8 0 3.138740 5.678173 4.877462 5 1 0 3.377151 5.429821 3.958297 6 7 0 5.322721 7.403086 0.970468 7 7 0 4.498304 5.999969 2.520841 8 7 0 4.998401 7.112417 3.111050 9 7 0 2.015998 7.547899 8.471431 10 7 0 -0.444610 9.372480 15.439474 11 6 0 4.713114 6.224590 1.238911 12 6 0 5.480121 7.934843 2.169647 13 6 0 4.933352 7.261379 4.555577 14 6 0 3.529283 6.988476 5.058569 15 6 0 2.380161 8.045003 4.919179 16 6 0 1.043553 7.521110 4.564375 17 6 0 0.089442 8.349191 4.105302 18 6 0 0.282162 9.779922 4.196222 19 6 0 1.557748 10.217363 4.183398 20 6 0 2.589060 9.396523 4.382486 21 6 0 3.037562 7.616452 6.290603 22 6 0 2.288310 6.928968 7.362209 23 6 0 1.086642 5.483337 8.893711 24 6 0 1.331621 6.744122 9.356563 25 6 0 0.942205 7.293461 10.668425 26 6 0 0.248476 6.521585 11.607205 27 6 0 -0.110343 7.050893 12.833839 28 6 0 0.222742 8.373323 13.143664 29 6 0 0.915568 9.154618 12.215008 30 6 0 1.269271 8.614603 10.990459 31 6 0 -0.146600 8.926244 14.413868 32 1 0 4.420024 5.514107 0.479324 33 1 0 5.925483 8.891618 2.398530 34 1 0 0.837034 6.467208 4.690641 35 1 0 -0.579563 10.399906 4.437344 36 1 0 3.644177 8.421683 6.691008 37 1 0 0.576012 4.668827 9.384848 38 1 0 -0.017308 5.494940 11.384292 39 1 0 -0.647551 6.444873 13.553977 40 1 0 1.173547 10.179499 12.455433 41 1 0 1.805853 9.213419 10.265648 42 1 0 5.276799 8.258746 4.810321 43 1 0 5.594748 6.525082 5.018708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243167 0.000000 3 F 5.953482 5.290802 0.000000 4 O 2.845745 4.925251 4.201542 0.000000 5 H 3.744247 5.129854 4.312241 0.981520 0.000000 6 N 7.596573 7.046616 4.060057 4.796843 4.075064 7 N 5.585003 6.060432 4.040079 2.739640 1.910061 8 N 5.634134 6.207255 2.976548 2.938640 2.485439 9 N 2.562897 5.663102 5.330228 4.203932 5.167917 10 N 9.352401 11.782778 12.260393 11.749230 12.726658 11 C 6.836851 6.576207 4.511500 4.002034 3.132335 12 C 6.901030 6.797431 3.013332 4.231653 3.727853 13 C 4.671950 6.140827 2.758308 2.414702 2.476512 14 C 3.356644 4.911290 2.959898 1.379209 1.913936 15 C 3.718803 3.692601 2.416279 2.485772 2.959132 16 C 3.616267 2.337382 3.602183 2.807890 3.191630 17 C 4.736470 1.344537 3.988220 4.126594 4.399245 18 C 5.665598 2.402249 3.558983 5.044648 5.344057 19 C 5.851973 3.582186 2.340037 4.856491 5.126545 20 C 5.129619 4.058494 1.353651 3.791210 4.066418 21 C 2.869578 4.873235 3.241232 2.400861 3.215016 22 C 1.743846 5.045213 4.666403 2.908897 3.875517 23 C 1.715031 6.072718 7.061673 4.514347 5.441287 24 C 2.543270 6.206702 6.654330 4.946137 5.920545 25 C 3.989323 7.224214 7.701200 6.400717 7.377529 26 C 4.705945 8.070570 9.034684 7.372544 8.335847 27 C 6.079798 9.156767 10.074794 8.703151 9.672938 28 C 6.767746 9.481574 9.963873 9.170440 10.148175 29 C 6.299427 8.779786 8.778473 8.418299 9.386522 30 C 4.984027 7.641298 7.569150 7.034648 8.002331 31 C 8.197326 10.738447 11.218647 10.596531 11.574142 32 H 7.351807 6.869621 5.485837 4.583909 3.632898 33 H 7.406731 7.254391 2.735850 4.923136 4.572845 34 H 3.017694 2.587305 4.481236 2.440354 2.839841 35 H 6.313073 2.662673 4.490376 6.026129 6.370778 36 H 3.734066 5.618582 3.033872 3.327350 4.060819 37 H 2.444776 6.687319 8.098561 5.282318 6.154099 38 H 4.431794 8.054473 9.373166 7.234159 8.165292 39 H 6.775812 9.898873 11.087532 9.497670 10.454933 40 H 7.123167 9.272788 8.919009 9.030480 9.980813 41 H 4.918317 7.248856 6.647729 6.580813 7.521121 42 H 5.268350 6.497235 2.224438 3.351889 3.512467 43 H 4.667075 6.968248 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198770 6.630795 6.149638 0.000000 10 N 15.700088 14.237180 13.664709 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432671 12 C 1.321201 2.197963 1.339657 7.201552 14.603340 13 C 3.608974 2.433222 1.453643 4.891520 12.322274 14 C 4.483402 2.890711 2.442642 3.774998 11.368310 15 C 4.966189 3.797462 3.315754 3.605305 10.973520 16 C 5.589399 4.292459 4.233203 4.026345 11.131485 17 C 6.173289 5.240937 5.159071 4.839088 11.392796 18 C 6.439105 5.905151 5.525948 5.124990 11.274082 19 C 5.693689 5.403460 4.756965 5.071811 11.463966 20 C 4.805056 4.318277 3.555083 4.523857 11.465632 21 C 5.794075 4.354065 3.769415 2.409213 9.945401 22 C 7.091317 5.402402 5.044858 1.299078 8.870277 23 C 9.187360 7.247056 7.169025 2.303136 7.766413 24 C 9.310730 7.570253 7.251713 1.377638 6.860399 25 C 10.641960 8.983434 8.579010 2.458567 5.385952 26 C 11.818002 10.044656 9.751692 3.743064 4.826412 27 C 13.053037 11.344689 10.983426 4.878416 3.505829 28 C 13.233965 11.694340 11.182582 5.072164 2.591219 29 C 12.203711 10.805771 10.184408 4.219818 3.506383 30 C 10.876509 9.433843 8.845793 2.835659 4.827577 31 C 14.593097 13.098943 12.550486 6.472189 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197463 33 H 2.149049 3.226985 2.129020 7.346413 14.521554 34 H 5.902283 4.281500 4.497597 4.105146 11.208061 35 H 7.472423 6.986928 6.609109 5.580747 11.050823 36 H 6.048109 4.897399 4.045268 2.566003 9.703497 37 H 10.040379 8.016913 8.055382 3.346183 7.734631 38 H 11.857684 9.960249 9.809184 4.102893 5.626936 39 H 13.960910 12.182275 11.890210 5.843237 3.488146 40 H 12.523120 11.279122 10.552440 4.848434 3.489157 41 H 10.101784 8.806678 8.111402 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953974 12.122451 43 H 4.151282 2.777998 2.083207 5.076899 12.376343 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722388 4.145095 2.695377 1.567214 0.000000 16 C 5.119117 5.058561 3.898471 2.589745 1.478807 17 C 5.840245 5.742635 4.984932 3.820048 2.449963 18 C 6.404640 5.876233 5.301487 4.368021 2.816774 19 C 5.879505 4.964887 4.502340 3.883116 2.436573 20 C 4.945183 3.923188 3.175611 2.672040 1.469110 21 C 5.501304 4.801015 2.594304 1.467668 1.580074 22 C 6.623488 6.177551 3.870908 2.617309 2.687446 23 C 8.502748 8.397951 6.064489 4.789599 4.902268 24 C 8.809125 8.383295 6.024076 4.833444 4.741529 25 C 10.211659 9.655738 7.300493 6.185182 5.973807 26 C 11.292596 10.882780 8.498283 7.339367 7.182936 27 C 12.585343 12.073096 9.696019 8.585196 8.356596 28 C 12.903629 12.176261 9.858068 8.844194 8.509078 29 C 11.978362 11.101004 8.854030 7.920751 7.523656 30 C 10.614373 9.797962 7.527578 6.552806 6.198303 31 C 14.300184 13.511618 11.214437 10.236634 9.864595 32 H 1.080583 3.137030 4.464561 4.892512 5.502617 33 H 3.150809 1.079886 2.880078 4.054569 4.431674 34 H 5.195893 5.483395 4.174779 2.766821 2.218763 35 H 7.461613 6.923782 6.344806 5.376466 3.812833 36 H 5.974546 4.904121 2.751062 2.175347 2.208846 37 H 9.267810 9.315378 7.002114 5.728810 5.881812 38 H 11.217756 11.003842 8.617465 7.404305 7.351759 39 H 13.433023 13.014274 10.619998 9.482267 9.289089 40 H 12.408876 11.374640 9.222759 8.393194 7.925094 41 H 9.943201 8.982218 6.796810 5.918974 5.502704 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180836 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771159 2.377412 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639133 3.742173 4.081576 3.659904 2.647775 22 C 3.118962 4.178456 4.709145 4.631642 3.880467 23 C 4.785136 5.668897 6.416715 6.694774 6.158038 24 C 4.863307 5.629831 6.078368 6.235076 5.775623 25 C 6.109134 6.701967 6.964737 7.140285 6.829936 26 C 7.157698 7.722951 8.095712 8.395587 8.120354 27 C 8.362811 8.826825 9.066977 9.361580 9.176825 28 C 8.660496 9.039377 9.057525 9.244950 9.132614 29 C 7.824124 8.191370 8.068032 8.127028 8.012958 30 C 6.522364 6.990553 6.963764 6.999153 6.783697 31 C 10.020149 10.327403 10.262207 10.451522 10.408344 32 H 5.667122 6.319759 7.009595 6.635767 5.801746 33 H 5.513839 6.104643 5.988978 4.901067 3.914425 34 H 1.081342 2.107931 3.395056 3.852322 3.427163 35 H 3.307281 2.182487 1.088618 2.160071 3.324148 36 H 3.478052 4.396279 4.401354 3.723676 2.718981 37 H 5.620593 6.454102 7.289134 7.668451 7.171268 38 H 7.193195 7.819325 8.373715 8.754140 8.428570 39 H 9.210377 9.666801 9.977699 10.339380 10.163863 40 H 8.327828 8.616844 8.316778 8.281039 8.233419 41 H 5.995792 6.453125 6.283350 6.169540 5.937889 42 H 4.304064 5.235828 5.257137 4.249770 2.949833 43 H 4.681012 5.871122 6.284429 5.534262 4.205248 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864173 3.588304 2.539098 1.474585 0.000000 26 C 6.102786 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211567 4.269197 2.794733 29 C 6.478225 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484393 1.398604 31 C 8.822805 7.722940 6.621678 5.702906 4.228453 32 H 6.332616 7.343033 9.050652 9.479269 10.912338 33 H 5.011423 6.459034 8.787385 8.609850 9.786640 34 H 2.953467 3.075175 4.323900 4.700226 6.035533 35 H 4.926030 5.369073 6.841644 6.419976 7.126861 36 H 1.084759 2.125343 4.475127 3.907341 4.938966 37 H 4.931742 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931731 6.144069 5.894688 4.629233 3.402371 41 H 4.457398 3.725781 4.038934 2.673717 2.143445 42 H 2.760064 4.148675 6.475677 6.206999 7.351045 43 H 3.057451 4.072794 6.035222 6.085985 7.359067 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926716 13.248395 13.644699 12.777356 11.402820 33 H 11.074527 12.194881 12.175704 11.024140 9.776415 34 H 6.941773 8.218873 8.687015 7.990272 6.669771 35 H 8.193529 9.051916 8.975006 8.017370 7.039092 36 H 6.269781 7.328701 7.303789 6.204602 4.915555 37 H 2.911849 4.247453 5.289309 5.314831 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155153 3.402777 3.866983 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631303 9.739458 9.746857 8.640158 7.374349 43 H 8.484747 9.690243 9.914098 8.977523 7.664050 31 32 33 34 35 31 C 0.000000 32 H 15.055506 0.000000 33 H 13.462531 4.166214 0.000000 34 H 10.077477 5.610830 6.084723 0.000000 35 H 10.094067 8.033232 6.981927 4.187722 0.000000 36 H 8.617839 6.902242 4.883703 3.962511 5.179995 37 H 6.628636 9.736493 9.759991 5.033675 7.658878 38 H 4.579181 11.773216 11.295933 6.817637 8.522612 39 H 2.673493 14.053227 13.177075 8.986835 9.937801 40 H 2.673744 13.256420 11.197357 8.613149 8.210464 41 H 4.593721 10.783828 8.886307 6.289753 6.408360 42 H 11.049295 5.198523 2.576442 4.789096 6.246651 43 H 11.269325 4.796672 3.546155 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633191 2.243272 0.000000 39 H 8.332289 4.693941 2.450941 0.000000 40 H 6.513258 6.336643 4.950816 4.297747 0.000000 41 H 4.096869 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477380 8.881627 10.716322 8.886715 43 H 3.193494 6.906270 8.548510 10.574665 9.391840 41 42 43 41 H 0.000000 42 H 6.536012 0.000000 43 H 7.008085 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200920 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3200872650 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000032 -0.000029 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2227 2134. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 5 cycles NFock= 5 Conv=0.12D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001048 0.000000111 -0.000000514 2 9 0.000000560 0.000001881 -0.000000479 3 9 0.000001478 -0.000000046 0.000000646 4 8 -0.000000422 -0.000000078 -0.000000307 5 1 -0.000000427 0.000000010 -0.000000154 6 7 0.000000884 -0.000000187 0.000000366 7 7 0.000000042 -0.000000164 0.000000049 8 7 0.000000355 -0.000000435 0.000000402 9 7 -0.000000198 -0.000000265 -0.000000057 10 7 -0.000000565 -0.000000603 -0.000000274 11 6 0.000000342 0.000000011 0.000000252 12 6 0.000000916 -0.000000587 0.000000575 13 6 0.000000165 -0.000000714 0.000000414 14 6 -0.000000079 -0.000000135 0.000000184 15 6 0.000000483 0.000000175 0.000000114 16 6 0.000000315 0.000000953 -0.000000165 17 6 0.000000925 0.000001426 -0.000000193 18 6 0.000001358 0.000001237 0.000000170 19 6 0.000001327 0.000000920 0.000000349 20 6 0.000001063 0.000000151 0.000000400 21 6 0.000000184 -0.000000336 0.000000250 22 6 -0.000000337 -0.000000096 -0.000000173 23 6 -0.000001108 0.000000107 -0.000000614 24 6 -0.000000789 -0.000000072 -0.000000268 25 6 -0.000000693 -0.000000150 -0.000000213 26 6 -0.000001182 -0.000000038 -0.000000562 27 6 -0.000001127 -0.000000021 -0.000000379 28 6 -0.000000695 -0.000000407 -0.000000134 29 6 -0.000000246 -0.000000454 0.000000198 30 6 -0.000000234 -0.000000512 0.000000034 31 6 -0.000000639 -0.000000357 -0.000000017 32 1 0.000000159 0.000000266 -0.000000044 33 1 0.000001238 -0.000000681 0.000000859 34 1 -0.000000105 0.000000975 -0.000000433 35 1 0.000001610 0.000001569 0.000000057 36 1 0.000000346 -0.000000549 0.000000377 37 1 -0.000001613 0.000000173 -0.000000787 38 1 -0.000001567 0.000000055 -0.000000741 39 1 -0.000001511 -0.000000057 -0.000000665 40 1 0.000000177 -0.000000654 0.000000317 41 1 0.000000138 -0.000000457 0.000000208 42 1 0.000000606 -0.000000870 0.000000617 43 1 -0.000000088 -0.000001094 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001881 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 0.000000220 RMS 0.000000040 Search for a local minimum. Step number 213 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 1.50D-11 DEPred=-2.82D-11 R=-5.31D-01 Trust test=-5.31D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00097 0.00219 0.00366 0.00446 0.01000 Eigenvalues --- 0.01212 0.01525 0.01587 0.01608 0.01824 Eigenvalues --- 0.01875 0.01967 0.01991 0.02052 0.02117 Eigenvalues --- 0.02141 0.02170 0.02189 0.02192 0.02218 Eigenvalues --- 0.02233 0.02241 0.02260 0.02316 0.02456 Eigenvalues --- 0.02465 0.02542 0.02591 0.02653 0.02885 Eigenvalues --- 0.03363 0.03896 0.04414 0.05360 0.05617 Eigenvalues --- 0.05824 0.05882 0.06641 0.06754 0.07516 Eigenvalues --- 0.07837 0.08622 0.09198 0.10171 0.12605 Eigenvalues --- 0.13133 0.14365 0.15827 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16044 0.16141 Eigenvalues --- 0.16761 0.17872 0.19760 0.20567 0.21287 Eigenvalues --- 0.22016 0.22522 0.22836 0.22915 0.24007 Eigenvalues --- 0.24281 0.24341 0.24473 0.24761 0.25003 Eigenvalues --- 0.25256 0.25906 0.26194 0.27380 0.28379 Eigenvalues --- 0.29491 0.29954 0.31278 0.31964 0.32503 Eigenvalues --- 0.33232 0.33886 0.34486 0.35044 0.35125 Eigenvalues --- 0.35309 0.35369 0.35432 0.35471 0.35485 Eigenvalues --- 0.35548 0.35656 0.35783 0.35863 0.35991 Eigenvalues --- 0.36039 0.36234 0.36940 0.40892 0.42508 Eigenvalues --- 0.42773 0.43963 0.44778 0.46065 0.46630 Eigenvalues --- 0.47007 0.48278 0.48526 0.49691 0.50021 Eigenvalues --- 0.51162 0.51984 0.52088 0.53236 0.54037 Eigenvalues --- 0.54939 0.56309 0.57165 0.59555 0.60682 Eigenvalues --- 0.65057 0.67868 1.40022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.24089895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.71742475D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96160 -0.00000 0.00000 0.00000 0.00000 2.96160 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11432 A43 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 0.00000 0.00000 0.00000 2.14695 A47 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12027 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 0.00000 -0.00000 -0.00000 2.95563 D8 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12967 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 0.00000 -0.00000 -0.00000 -3.02772 D22 1.18529 0.00000 0.00000 -0.00000 -0.00000 1.18529 D23 2.25164 0.00000 0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 0.00000 0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 0.00000 0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 0.00000 0.00000 -0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85794 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 -0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03503 -0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19643 -0.00000 0.00000 -0.00001 -0.00001 1.19642 D58 -2.07712 -0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 0.00000 -0.00000 -0.00000 -2.56587 D61 2.31373 -0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84762 0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76419 0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09331 -0.00000 0.00000 -0.00002 -0.00002 -0.09333 D76 3.02135 -0.00000 0.00000 -0.00002 -0.00002 3.02134 D77 1.24516 -0.00000 0.00000 -0.00002 -0.00002 1.24514 D78 -1.92336 -0.00000 0.00000 -0.00001 -0.00001 -1.92338 D79 -2.68964 -0.00000 0.00000 -0.00002 -0.00002 -2.68966 D80 0.42502 -0.00000 0.00000 -0.00002 -0.00002 0.42501 D81 0.00550 -0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13928 0.00000 0.00000 0.00002 0.00002 -3.13926 D86 0.00231 0.00000 0.00000 0.00002 0.00002 0.00233 D87 0.00177 -0.00000 0.00000 0.00002 0.00002 0.00180 D88 -3.13982 -0.00000 0.00000 0.00002 0.00002 -3.13980 D89 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D93 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D95 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D100 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000016 0.000004 NO Predicted change in Energy=-3.254431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728843 5.277927 7.316784 2 9 0 -1.125661 7.880351 3.771382 3 9 0 3.832386 9.717967 3.954486 4 8 0 3.138736 5.678174 4.877464 5 1 0 3.377150 5.429820 3.958301 6 7 0 5.322731 7.403086 0.970477 7 7 0 4.498309 5.999969 2.520849 8 7 0 4.998404 7.112416 3.111059 9 7 0 2.015992 7.547899 8.471432 10 7 0 -0.444581 9.372472 15.439489 11 6 0 4.713124 6.224590 1.238918 12 6 0 5.480127 7.934843 2.169657 13 6 0 4.933350 7.261379 4.555585 14 6 0 3.529278 6.988477 5.058572 15 6 0 2.380157 8.045003 4.919173 16 6 0 1.043552 7.521109 4.564360 17 6 0 0.089445 8.349190 4.105278 18 6 0 0.282162 9.779920 4.196200 19 6 0 1.557748 10.217364 4.183386 20 6 0 2.589059 9.396524 4.382483 21 6 0 3.037551 7.616455 6.290602 22 6 0 2.288296 6.928971 7.362205 23 6 0 1.086616 5.483345 8.893704 24 6 0 1.331609 6.744125 9.356561 25 6 0 0.942203 7.293462 10.668428 26 6 0 0.248491 6.521580 11.607215 27 6 0 -0.110320 7.050886 12.833852 28 6 0 0.222756 8.373319 13.143673 29 6 0 0.915565 9.154620 12.215010 30 6 0 1.269261 8.614606 10.990457 31 6 0 -0.146577 8.926238 14.413881 32 1 0 4.420037 5.514107 0.479331 33 1 0 5.925487 8.891618 2.398542 34 1 0 0.837032 6.467208 4.690624 35 1 0 -0.579566 10.399903 4.437312 36 1 0 3.644162 8.421686 6.691008 37 1 0 0.575977 4.668838 9.384836 38 1 0 -0.017285 5.494931 11.384307 39 1 0 -0.647514 6.444862 13.553997 40 1 0 1.173539 10.179503 12.455430 41 1 0 1.805830 9.213427 10.265640 42 1 0 5.276796 8.258746 4.810330 43 1 0 5.594743 6.525081 5.018719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243156 0.000000 3 F 5.953478 5.290803 0.000000 4 O 2.845747 4.925250 4.201544 0.000000 5 H 3.744248 5.129850 4.312245 0.981520 0.000000 6 N 7.596574 7.046603 4.060063 4.796843 4.075065 7 N 5.585005 6.060423 4.040085 2.739640 1.910062 8 N 5.634137 6.207248 2.976552 2.938640 2.485440 9 N 2.562897 5.663125 5.330224 4.203930 5.167917 10 N 9.352401 11.782827 12.260388 11.749228 12.726657 11 C 6.836852 6.576194 4.511507 4.002035 3.132335 12 C 6.901032 6.797421 3.013336 4.231653 3.727854 13 C 4.671955 6.140824 2.758308 2.414702 2.476513 14 C 3.356646 4.911289 2.959898 1.379210 1.913936 15 C 3.718797 3.692600 2.416279 2.485772 2.959131 16 C 3.616259 2.337382 3.602184 2.807889 3.191627 17 C 4.736460 1.344537 3.988220 4.126593 4.399242 18 C 5.665587 2.402249 3.558983 5.044647 5.344055 19 C 5.851965 3.582187 2.340037 4.856493 5.126546 20 C 5.129613 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873238 3.241227 2.400860 3.215016 22 C 1.743845 5.045220 4.666398 2.908897 3.875516 23 C 1.715030 6.072725 7.061668 4.514348 5.441288 24 C 2.543270 6.206723 6.654325 4.946137 5.920545 25 C 3.989323 7.224247 7.701195 6.400717 7.377529 26 C 4.705945 8.070615 9.034681 7.372544 8.335847 27 C 6.079799 9.156817 10.074790 8.703150 9.672937 28 C 6.767746 9.481618 9.963868 9.170439 10.148174 29 C 6.299427 8.779819 8.778465 8.418298 9.386521 30 C 4.984027 7.641324 7.569142 7.034647 8.002330 31 C 8.197326 10.738494 11.218642 10.596530 11.574141 32 H 7.351807 6.869606 5.485844 4.583910 3.632898 33 H 7.406733 7.254382 2.735852 4.923136 4.572846 34 H 3.017687 2.587305 4.481237 2.440354 2.839836 35 H 6.313062 2.662672 4.490376 6.026129 6.370775 36 H 3.734068 5.618583 3.033863 3.327350 4.060819 37 H 2.444776 6.687321 8.098556 5.282319 6.154100 38 H 4.431794 8.054524 9.373166 7.234159 8.165292 39 H 6.775813 9.898930 11.087531 9.497669 10.454933 40 H 7.123167 9.272816 8.918999 9.030478 9.980812 41 H 4.918316 7.248870 6.647718 6.580812 7.521120 42 H 5.268354 6.497234 2.224436 3.351889 3.512468 43 H 4.667085 6.968246 3.799081 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630794 6.149636 0.000000 10 N 15.700084 14.237177 13.664703 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831661 15.432669 12 C 1.321201 2.197963 1.339657 7.201550 14.603334 13 C 3.608974 2.433222 1.453643 4.891516 12.322265 14 C 4.483401 2.890711 2.442641 3.774997 11.368308 15 C 4.966186 3.797460 3.315752 3.605311 10.973530 16 C 5.589391 4.292454 4.233198 4.026359 11.131510 17 C 6.173278 5.240930 5.159065 4.839107 11.392832 18 C 6.439096 5.905145 5.525943 5.125007 11.274117 19 C 5.693684 5.403458 4.756963 5.071821 11.463988 20 C 4.805054 4.318276 3.555082 4.523861 11.465641 21 C 5.794074 4.354065 3.769415 2.409212 9.945400 22 C 7.091316 5.402402 5.044857 1.299078 8.870277 23 C 9.187360 7.247057 7.169026 2.303136 7.766413 24 C 9.310729 7.570253 7.251711 1.377638 6.860399 25 C 10.641959 8.983433 8.579007 2.458567 5.385952 26 C 11.818001 10.044655 9.751689 3.743064 4.826412 27 C 13.053036 11.344688 10.983422 4.878416 3.505829 28 C 13.233963 11.694338 11.182577 5.072164 2.591219 29 C 12.203708 10.805769 10.184404 4.219818 3.506383 30 C 10.876507 9.433841 8.845790 2.835659 4.827576 31 C 14.593094 13.098940 12.550480 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590077 16.197463 33 H 2.149049 3.226985 2.129020 7.346409 14.521545 34 H 5.902275 4.281494 4.497592 4.105162 11.208086 35 H 7.472413 6.986921 6.609104 5.580768 11.050870 36 H 6.048108 4.897399 4.045268 2.565999 9.703490 37 H 10.040379 8.016915 8.055384 3.346183 7.734631 38 H 11.857684 9.960249 9.809181 4.102894 5.626935 39 H 13.960909 12.182274 11.890205 5.843237 3.488146 40 H 12.523116 11.279119 10.552435 4.848434 3.489157 41 H 10.101780 8.806676 8.111399 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953969 12.122440 43 H 4.151282 2.777997 2.083207 5.076893 12.376328 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722385 4.145093 2.695377 1.567214 0.000000 16 C 5.119110 5.058555 3.898470 2.589745 1.478807 17 C 5.840235 5.742627 4.984930 3.820047 2.449962 18 C 6.404632 5.876226 5.301486 4.368021 2.816773 19 C 5.879501 4.964884 4.502340 3.883117 2.436574 20 C 4.945181 3.923186 3.175611 2.672040 1.469110 21 C 5.501303 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870908 2.617309 2.687447 23 C 8.502749 8.397951 6.064490 4.789599 4.902268 24 C 8.809125 8.383293 6.024073 4.833443 4.741534 25 C 10.211659 9.655735 7.300488 6.185181 5.973814 26 C 11.292596 10.882777 8.498276 7.339366 7.182946 27 C 12.585343 12.073091 9.696011 8.585194 8.356607 28 C 12.903628 12.176257 9.858060 8.844192 8.509087 29 C 11.978360 11.100999 8.854024 7.920749 7.523663 30 C 10.614371 9.797958 7.527573 6.552804 6.198308 31 C 14.300183 13.511612 11.214428 10.236632 9.864604 32 H 1.080583 3.137030 4.464560 4.892511 5.502613 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195885 5.483389 4.174777 2.766821 2.218762 35 H 7.461603 6.923775 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751063 2.175347 2.208846 37 H 9.267811 9.315379 7.002116 5.728811 5.881810 38 H 11.217757 11.003839 8.617457 7.404304 7.351772 39 H 13.433023 13.014270 10.619989 9.482266 9.289102 40 H 12.408873 11.374635 9.222753 8.393192 7.925098 41 H 9.943199 8.982214 6.796807 5.918972 5.502705 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892871 3.180836 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639135 3.742174 4.081577 3.659905 2.647774 22 C 3.118967 4.178462 4.709148 4.631644 3.880466 23 C 4.785139 5.668900 6.416716 6.694773 6.158036 24 C 4.863319 5.629847 6.078382 6.235084 5.775625 25 C 6.109152 6.701992 6.964759 7.140299 6.829942 26 C 7.157722 7.722986 8.095744 8.395607 8.120364 27 C 8.362836 8.826863 9.067013 9.361603 9.176835 28 C 8.660518 9.039410 9.057557 9.244969 9.132622 29 C 7.824141 8.191394 8.068055 8.127041 8.012962 30 C 6.522377 6.990573 6.963782 6.999162 6.783700 31 C 10.020172 10.327438 10.262241 10.451543 10.408352 32 H 5.667114 6.319748 7.009585 6.635763 5.801745 33 H 5.513834 6.104635 5.988971 4.901063 3.914423 34 H 1.081342 2.107931 3.395056 3.852324 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478052 4.396279 4.401354 3.723675 2.718977 37 H 5.620593 6.454102 7.289131 7.668448 7.171265 38 H 7.193223 7.819364 8.373750 8.754163 8.428582 39 H 9.210406 9.666844 9.977739 10.339405 10.163876 40 H 8.327842 8.616864 8.316797 8.281048 8.233421 41 H 5.995798 6.453134 6.283358 6.169542 5.937887 42 H 4.304064 5.235827 5.257138 4.249772 2.949834 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332614 7.343032 9.050653 9.479269 10.912338 33 H 5.011422 6.459033 8.787385 8.609848 9.786636 34 H 2.953469 3.075181 4.323905 4.700241 6.035553 35 H 4.926033 5.369078 6.841646 6.419994 7.126890 36 H 1.084759 2.125342 4.475127 3.907338 4.938962 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673717 2.143445 42 H 2.760065 4.148675 6.475677 6.206995 7.351039 43 H 3.057452 4.072794 6.035224 6.085981 7.359059 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248397 13.644699 12.777356 11.402819 33 H 11.074522 12.194875 12.175698 11.024134 9.776410 34 H 6.941799 8.218901 8.687038 7.990290 6.669786 35 H 8.193569 9.051961 8.975048 8.017402 7.039116 36 H 6.269775 7.328695 7.303783 6.204597 4.915551 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631294 9.739448 9.746848 8.640150 7.374343 43 H 8.484734 9.690228 9.914086 8.977515 7.664044 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462523 4.166214 0.000000 34 H 10.077502 5.610821 6.084717 0.000000 35 H 10.094112 8.033221 6.981921 4.187721 0.000000 36 H 8.617832 6.902241 4.883702 3.962513 5.179997 37 H 6.628637 9.736493 9.759992 5.033678 7.658876 38 H 4.579181 11.773220 11.295928 6.817667 8.522655 39 H 2.673493 14.053230 13.177069 8.986866 9.937853 40 H 2.673744 13.256419 11.197351 8.613164 8.210492 41 H 4.593721 10.783825 8.886302 6.289761 6.408373 42 H 11.049285 5.198523 2.576442 4.789096 6.246652 43 H 11.269311 4.796671 3.546155 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633185 2.243273 0.000000 39 H 8.332283 4.693942 2.450941 0.000000 40 H 6.513253 6.336644 4.950816 4.297747 0.000000 41 H 4.096866 4.789743 4.289799 4.949459 2.475536 42 H 2.495794 7.477382 8.881618 10.716311 8.886708 43 H 3.193498 6.906275 8.548496 10.574648 9.391833 41 42 43 41 H 0.000000 42 H 6.536009 0.000000 43 H 7.008084 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200915 0.0637572 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3198184615 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000026 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 496. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2070 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3269 2670. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000968 0.000000049 -0.000000513 2 9 0.000000692 0.000001957 -0.000000423 3 9 0.000001211 -0.000000193 0.000000652 4 8 -0.000000483 -0.000000001 -0.000000224 5 1 -0.000000404 0.000000041 -0.000000198 6 7 0.000000881 -0.000000163 0.000000351 7 7 0.000000098 -0.000000028 0.000000077 8 7 0.000000310 -0.000000543 0.000000289 9 7 -0.000000366 -0.000000243 -0.000000119 10 7 -0.000000586 -0.000000567 -0.000000239 11 6 0.000000273 -0.000000078 0.000000266 12 6 0.000000921 -0.000000524 0.000000743 13 6 0.000000297 -0.000000688 0.000000350 14 6 -0.000000022 -0.000000381 0.000000074 15 6 0.000000688 0.000000439 0.000000190 16 6 0.000000286 0.000000857 -0.000000203 17 6 0.000000556 0.000001384 -0.000000256 18 6 0.000001349 0.000001280 0.000000067 19 6 0.000001546 0.000000662 0.000000397 20 6 0.000001257 0.000000431 0.000000358 21 6 0.000000153 -0.000000253 0.000000218 22 6 -0.000000356 -0.000000068 -0.000000026 23 6 -0.000001152 0.000000083 -0.000000529 24 6 -0.000000702 -0.000000084 -0.000000298 25 6 -0.000000723 -0.000000193 -0.000000241 26 6 -0.000001189 -0.000000082 -0.000000508 27 6 -0.000001189 -0.000000222 -0.000000518 28 6 -0.000000661 -0.000000382 -0.000000224 29 6 -0.000000129 -0.000000445 0.000000031 30 6 -0.000000197 -0.000000387 0.000000056 31 6 -0.000000702 -0.000000305 0.000000173 32 1 0.000000164 0.000000258 -0.000000068 33 1 0.000001249 -0.000000683 0.000000821 34 1 -0.000000113 0.000000897 -0.000000410 35 1 0.000001547 0.000001603 0.000000125 36 1 0.000000389 -0.000000584 0.000000375 37 1 -0.000001598 0.000000188 -0.000000791 38 1 -0.000001603 0.000000085 -0.000000746 39 1 -0.000001564 -0.000000066 -0.000000656 40 1 0.000000213 -0.000000615 0.000000340 41 1 0.000000164 -0.000000486 0.000000264 42 1 0.000000594 -0.000000901 0.000000619 43 1 -0.000000132 -0.000001049 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001957 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 0.000000214 RMS 0.000000048 Search for a local minimum. Step number 214 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -4.73D-11 DEPred=-3.25D-12 R= 1.45D+01 Trust test= 1.45D+01 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00097 0.00219 0.00366 0.00446 0.01000 Eigenvalues --- 0.01212 0.01525 0.01587 0.01608 0.01824 Eigenvalues --- 0.01875 0.01967 0.01991 0.02052 0.02117 Eigenvalues --- 0.02141 0.02170 0.02189 0.02192 0.02218 Eigenvalues --- 0.02233 0.02241 0.02260 0.02316 0.02456 Eigenvalues --- 0.02465 0.02542 0.02591 0.02653 0.02885 Eigenvalues --- 0.03363 0.03896 0.04414 0.05360 0.05617 Eigenvalues --- 0.05824 0.05882 0.06641 0.06754 0.07516 Eigenvalues --- 0.07837 0.08622 0.09198 0.10171 0.12605 Eigenvalues --- 0.13133 0.14365 0.15827 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16044 0.16141 Eigenvalues --- 0.16761 0.17872 0.19760 0.20567 0.21287 Eigenvalues --- 0.22016 0.22522 0.22836 0.22915 0.24007 Eigenvalues --- 0.24281 0.24341 0.24473 0.24761 0.25003 Eigenvalues --- 0.25256 0.25906 0.26194 0.27380 0.28379 Eigenvalues --- 0.29491 0.29954 0.31278 0.31964 0.32503 Eigenvalues --- 0.33232 0.33886 0.34486 0.35044 0.35125 Eigenvalues --- 0.35309 0.35369 0.35432 0.35471 0.35485 Eigenvalues --- 0.35548 0.35656 0.35783 0.35863 0.35991 Eigenvalues --- 0.36039 0.36234 0.36940 0.40892 0.42508 Eigenvalues --- 0.42773 0.43963 0.44778 0.46065 0.46630 Eigenvalues --- 0.47007 0.48278 0.48526 0.49691 0.50021 Eigenvalues --- 0.51162 0.51984 0.52088 0.53236 0.54037 Eigenvalues --- 0.54939 0.56309 0.57165 0.59555 0.60682 Eigenvalues --- 0.65057 0.67868 1.40022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-5.09409249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14279 0.85721 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 0.00000 -0.00000 2.60633 R7 2.55814 0.00000 -0.00000 0.00000 -0.00000 2.55814 R8 2.49671 0.00000 -0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 -0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 0.00000 -0.00000 2.06497 R21 2.96160 0.00000 -0.00000 0.00000 0.00000 2.96160 R22 2.77349 0.00000 0.00000 -0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 -0.00000 0.00000 2.73351 R29 2.54843 0.00000 -0.00000 0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 0.00000 -0.00000 0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 -0.00000 1.96128 A19 1.87404 0.00000 -0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 -0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 -0.00000 0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 0.00000 2.10770 A35 2.07249 0.00000 -0.00000 0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 0.00000 2.05395 A42 2.11432 0.00000 0.00000 -0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 0.00000 -0.00000 0.00000 0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 0.00000 -0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 0.00000 2.09899 A52 1.93387 0.00000 -0.00000 0.00000 -0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 -0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 0.00000 2.07429 A61 2.10877 0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 -0.00000 0.00000 -0.00000 0.00934 D2 3.12548 0.00000 -0.00000 0.00000 -0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 0.00000 -0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 0.00000 1.73458 D7 2.95563 -0.00000 0.00000 -0.00000 0.00000 2.95563 D8 -0.00823 0.00000 0.00000 -0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 -0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12967 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02772 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25164 -0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 0.00000 -0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 -0.00000 -0.54578 D36 -0.92430 -0.00000 -0.00000 0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00000 0.00000 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 -0.00000 0.00000 -0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 0.00000 0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 0.00000 -0.00000 0.00000 0.03502 D54 3.04466 -0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 0.00000 -0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 -0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 -0.00000 0.00000 -2.07712 D59 -0.21352 -0.00000 0.00000 -0.00000 0.00000 -0.21352 D60 -2.56587 0.00000 0.00000 -0.00000 0.00000 -2.56587 D61 2.31372 -0.00000 0.00000 -0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 0.00000 -0.00000 0.00000 -0.03863 D63 3.13344 0.00000 0.00000 -0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 -0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09333 0.00000 0.00001 -0.00001 0.00001 -0.09332 D76 3.02134 0.00000 0.00001 -0.00001 0.00001 3.02134 D77 1.24514 -0.00000 0.00001 -0.00001 0.00001 1.24515 D78 -1.92338 0.00000 0.00001 -0.00001 0.00001 -1.92337 D79 -2.68966 -0.00000 0.00001 -0.00001 0.00001 -2.68965 D80 0.42501 0.00000 0.00001 -0.00001 0.00001 0.42502 D81 0.00550 0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13558 -0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14029 0.00000 -0.00000 -0.00000 -0.00000 3.14029 D84 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D85 -3.13926 -0.00000 -0.00002 -0.00000 -0.00002 -3.13928 D86 0.00233 -0.00000 -0.00002 -0.00000 -0.00002 0.00231 D87 0.00180 -0.00000 -0.00002 -0.00000 -0.00002 0.00177 D88 -3.13980 -0.00000 -0.00002 -0.00000 -0.00002 -3.13983 D89 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D93 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D99 3.14098 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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 0.000012 0.000004 NO Predicted change in Energy=-1.681594D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728862 5.277922 7.316790 2 9 0 -1.125665 7.880346 3.771398 3 9 0 3.832382 9.717967 3.954480 4 8 0 3.138740 5.678173 4.877464 5 1 0 3.377153 5.429820 3.958300 6 7 0 5.322725 7.403088 0.970473 7 7 0 4.498307 5.999970 2.520845 8 7 0 4.998402 7.112419 3.111055 9 7 0 2.015995 7.547900 8.471431 10 7 0 -0.444593 9.372476 15.439482 11 6 0 4.713119 6.224591 1.238915 12 6 0 5.480124 7.934845 2.169652 13 6 0 4.933351 7.261382 4.555581 14 6 0 3.529281 6.988478 5.058571 15 6 0 2.380158 8.045002 4.919176 16 6 0 1.043552 7.521106 4.564368 17 6 0 0.089442 8.349185 4.105289 18 6 0 0.282158 9.779917 4.196209 19 6 0 1.557744 10.217362 4.183390 20 6 0 2.589057 9.396523 4.382484 21 6 0 3.037556 7.616454 6.290602 22 6 0 2.288304 6.928970 7.362207 23 6 0 1.086631 5.483341 8.893709 24 6 0 1.331616 6.744124 9.356562 25 6 0 0.942204 7.293462 10.668427 26 6 0 0.248473 6.521587 11.607205 27 6 0 -0.110341 7.050893 12.833841 28 6 0 0.222750 8.373321 13.143669 29 6 0 0.915578 9.154616 12.215014 30 6 0 1.269277 8.614602 10.990463 31 6 0 -0.146587 8.926241 14.413875 32 1 0 4.420032 5.514108 0.479328 33 1 0 5.925484 8.891621 2.398536 34 1 0 0.837034 6.467205 4.690633 35 1 0 -0.579569 10.399899 4.437325 36 1 0 3.644168 8.421686 6.691007 37 1 0 0.575999 4.668832 9.384844 38 1 0 -0.017317 5.494943 11.384291 39 1 0 -0.647551 6.444875 13.553979 40 1 0 1.173563 10.179495 12.455440 41 1 0 1.805860 9.213417 10.265652 42 1 0 5.276796 8.258749 4.810325 43 1 0 5.594747 6.525085 5.018714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243161 0.000000 3 F 5.953480 5.290803 0.000000 4 O 2.845746 4.925250 4.201543 0.000000 5 H 3.744248 5.129851 4.312244 0.981520 0.000000 6 N 7.596574 7.046609 4.060060 4.796843 4.075064 7 N 5.585004 6.060425 4.040082 2.739640 1.910061 8 N 5.634135 6.207250 2.976550 2.938640 2.485440 9 N 2.562897 5.663114 5.330225 4.203931 5.167917 10 N 9.352401 11.782805 12.260389 11.749229 12.726658 11 C 6.836852 6.576199 4.511504 4.002035 3.132335 12 C 6.901031 6.797426 3.013335 4.231653 3.727854 13 C 4.671952 6.140825 2.758308 2.414702 2.476512 14 C 3.356645 4.911289 2.959898 1.379209 1.913936 15 C 3.718800 3.692600 2.416279 2.485772 2.959131 16 C 3.616263 2.337382 3.602184 2.807890 3.191628 17 C 4.736465 1.344537 3.988220 4.126594 4.399243 18 C 5.665593 2.402249 3.558983 5.044647 5.344056 19 C 5.851969 3.582187 2.340037 4.856492 5.126545 20 C 5.129616 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873237 3.241229 2.400860 3.215016 22 C 1.743846 5.045216 4.666400 2.908897 3.875516 23 C 1.715031 6.072722 7.061669 4.514347 5.441288 24 C 2.543270 6.206713 6.654327 4.946137 5.920545 25 C 3.989323 7.224231 7.701196 6.400717 7.377529 26 C 4.705945 8.070586 9.034680 7.372545 8.335847 27 C 6.079798 9.156787 10.074790 8.703151 9.672938 28 C 6.767746 9.481598 9.963869 9.170440 10.148175 29 C 6.299427 8.779811 8.778469 8.418298 9.386521 30 C 4.984027 7.641320 7.569146 7.034647 8.002330 31 C 8.197326 10.738473 11.218643 10.596530 11.574141 32 H 7.351807 6.869611 5.485841 4.583910 3.632898 33 H 7.406732 7.254386 2.735852 4.923136 4.572846 34 H 3.017690 2.587305 4.481237 2.440354 2.839838 35 H 6.313068 2.662673 4.490376 6.026129 6.370776 36 H 3.734067 5.618583 3.033867 3.327350 4.060819 37 H 2.444776 6.687320 8.098558 5.282318 6.154100 38 H 4.431794 8.054484 9.373163 7.234160 8.165293 39 H 6.775813 9.898891 11.087529 9.497670 10.454933 40 H 7.123167 9.272816 8.919005 9.030479 9.980812 41 H 4.918316 7.248879 6.647725 6.580812 7.521120 42 H 5.268352 6.497234 2.224436 3.351889 3.512468 43 H 4.667080 6.968247 3.799081 2.601765 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630794 6.149637 0.000000 10 N 15.700086 14.237178 13.664706 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201551 14.603337 13 C 3.608974 2.433222 1.453643 4.891518 12.322269 14 C 4.483402 2.890711 2.442641 3.774997 11.368309 15 C 4.966187 3.797460 3.315753 3.605308 10.973525 16 C 5.589395 4.292456 4.233200 4.026352 11.131498 17 C 6.173283 5.240931 5.159067 4.839098 11.392816 18 C 6.439100 5.905146 5.525944 5.124999 11.274102 19 C 5.693686 5.403458 4.756964 5.071816 11.463978 20 C 4.805055 4.318276 3.555082 4.523859 11.465636 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187360 7.247056 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251712 1.377638 6.860399 25 C 10.641959 8.983433 8.579008 2.458567 5.385952 26 C 11.818002 10.044656 9.751691 3.743064 4.826412 27 C 13.053037 11.344689 10.983425 4.878416 3.505829 28 C 13.233964 11.694339 11.182579 5.072164 2.591219 29 C 12.203709 10.805769 10.184405 4.219818 3.506383 30 C 10.876508 9.433841 8.845790 2.835659 4.827576 31 C 14.593096 13.098941 12.550482 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590077 16.197463 33 H 2.149049 3.226985 2.129020 7.346411 14.521549 34 H 5.902279 4.281496 4.497594 4.105154 11.208074 35 H 7.472417 6.986923 6.609105 5.580759 11.050850 36 H 6.048108 4.897399 4.045268 2.566001 9.703493 37 H 10.040379 8.016914 8.055383 3.346183 7.734631 38 H 11.857684 9.960250 9.809184 4.102894 5.626935 39 H 13.960909 12.182275 11.890208 5.843238 3.488146 40 H 12.523117 11.279119 10.552435 4.848434 3.489157 41 H 10.101781 8.806676 8.111398 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953971 12.122444 43 H 4.151282 2.777998 2.083207 5.076896 12.376335 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722386 4.145094 2.695377 1.567214 0.000000 16 C 5.119113 5.058558 3.898470 2.589745 1.478807 17 C 5.840239 5.742631 4.984930 3.820047 2.449963 18 C 6.404635 5.876229 5.301487 4.368021 2.816773 19 C 5.879502 4.964885 4.502340 3.883116 2.436574 20 C 4.945181 3.923187 3.175611 2.672040 1.469110 21 C 5.501303 4.801014 2.594304 1.467668 1.580074 22 C 6.623488 6.177550 3.870908 2.617309 2.687446 23 C 8.502749 8.397951 6.064490 4.789599 4.902267 24 C 8.809125 8.383294 6.024075 4.833443 4.741531 25 C 10.211659 9.655737 7.300491 6.185181 5.973810 26 C 11.292596 10.882779 8.498281 7.339367 7.182939 27 C 12.585343 12.073094 9.696016 8.585195 8.356600 28 C 12.903628 12.176259 9.858064 8.844193 8.509082 29 C 11.978360 11.101001 8.854025 7.920750 7.523662 30 C 10.614372 9.797959 7.527573 6.552804 6.198308 31 C 14.300183 13.511615 11.214432 10.236633 9.864600 32 H 1.080583 3.137030 4.464561 4.892512 5.502614 33 H 3.150809 1.079886 2.880078 4.054569 4.431673 34 H 5.195888 5.483392 4.174778 2.766821 2.218762 35 H 7.461606 6.923778 6.344805 5.376466 3.812834 36 H 5.974546 4.904121 2.751062 2.175347 2.208846 37 H 9.267811 9.315378 7.002115 5.728810 5.881811 38 H 11.217757 11.003842 8.617464 7.404305 7.351761 39 H 13.433023 13.014273 10.619996 9.482267 9.289092 40 H 12.408874 11.374636 9.222753 8.393192 7.925100 41 H 9.943199 8.982214 6.796804 5.918972 5.502710 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180836 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639134 3.742174 4.081577 3.659905 2.647775 22 C 3.118964 4.178459 4.709147 4.631643 3.880467 23 C 4.785137 5.668899 6.416716 6.694774 6.158037 24 C 4.863313 5.629839 6.078375 6.235080 5.775624 25 C 6.109143 6.701980 6.964748 7.140292 6.829939 26 C 7.157706 7.722963 8.095722 8.395592 8.120356 27 C 8.362820 8.826840 9.066990 9.361588 9.176827 28 C 8.660507 9.039395 9.057542 9.244960 9.132618 29 C 7.824137 8.191389 8.068052 8.127040 8.012963 30 C 6.522376 6.990571 6.963781 6.999164 6.783702 31 C 10.020161 10.327422 10.262226 10.451534 10.408348 32 H 5.667117 6.319752 7.009588 6.635764 5.801745 33 H 5.513837 6.104639 5.988975 4.901066 3.914425 34 H 1.081342 2.107931 3.395056 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396279 4.401354 3.723676 2.718979 37 H 5.620593 6.454103 7.289133 7.668450 7.171267 38 H 7.193200 7.819333 8.373721 8.754143 8.428571 39 H 9.210386 9.666814 9.977711 10.339386 10.163866 40 H 8.327842 8.616866 8.316800 8.281053 8.233425 41 H 5.995804 6.453143 6.283369 6.169552 5.937894 42 H 4.304064 5.235827 5.257137 4.249771 2.949834 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332615 7.343033 9.050653 9.479269 10.912338 33 H 5.011423 6.459033 8.787385 8.609849 9.786638 34 H 2.953468 3.075178 4.323902 4.700233 6.035543 35 H 4.926032 5.369076 6.841646 6.419985 7.126877 36 H 1.084759 2.125343 4.475127 3.907339 4.938964 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725781 4.038933 2.673717 2.143445 42 H 2.760065 4.148675 6.475677 6.206997 7.351042 43 H 3.057452 4.072794 6.035224 6.085983 7.359063 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926717 13.248396 13.644699 12.777356 11.402819 33 H 11.074525 12.194878 12.175701 11.024136 9.776411 34 H 6.941782 8.218884 8.687027 7.990285 6.669783 35 H 8.193542 9.051933 8.975029 8.017396 7.039115 36 H 6.269779 7.328698 7.303785 6.204598 4.915551 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631300 9.739454 9.746852 8.640151 7.374344 43 H 8.484744 9.690238 9.914092 8.977516 7.664043 31 32 33 34 35 31 C 0.000000 32 H 15.055506 0.000000 33 H 13.462526 4.166214 0.000000 34 H 10.077490 5.610825 6.084720 0.000000 35 H 10.094092 8.033224 6.981924 4.187721 0.000000 36 H 8.617835 6.902242 4.883702 3.962512 5.179997 37 H 6.628636 9.736493 9.759991 5.033676 7.658878 38 H 4.579181 11.773217 11.295932 6.817643 8.522620 39 H 2.673493 14.053228 13.177073 8.986845 9.937817 40 H 2.673744 13.256420 11.197352 8.613163 8.210494 41 H 4.593721 10.783827 8.886302 6.289765 6.408385 42 H 11.049289 5.198523 2.576441 4.789096 6.246651 43 H 11.269317 4.796672 3.546154 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633190 2.243272 0.000000 39 H 8.332287 4.693942 2.450941 0.000000 40 H 6.513253 6.336644 4.950816 4.297747 0.000000 41 H 4.096864 4.789743 4.289799 4.949459 2.475536 42 H 2.495794 7.477380 8.881626 10.716319 8.886707 43 H 3.193496 6.906272 8.548510 10.574661 9.391830 41 42 43 41 H 0.000000 42 H 6.536006 0.000000 43 H 7.008077 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200917 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3199639163 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000022 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2270. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2019 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2270. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2158 398. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001051 0.000000136 -0.000000522 2 9 0.000000553 0.000001898 -0.000000495 3 9 0.000001338 -0.000000127 0.000000664 4 8 -0.000000462 -0.000000011 -0.000000213 5 1 -0.000000409 0.000000032 -0.000000204 6 7 0.000000864 -0.000000221 0.000000488 7 7 0.000000025 -0.000000187 0.000000051 8 7 0.000000382 -0.000000422 0.000000372 9 7 -0.000000197 -0.000000248 -0.000000072 10 7 -0.000000581 -0.000000542 -0.000000145 11 6 0.000000350 0.000000013 0.000000154 12 6 0.000000915 -0.000000503 0.000000545 13 6 0.000000224 -0.000000701 0.000000424 14 6 -0.000000036 -0.000000244 0.000000125 15 6 0.000000492 0.000000323 0.000000092 16 6 0.000000351 0.000000912 -0.000000169 17 6 0.000000845 0.000001401 -0.000000167 18 6 0.000001278 0.000001213 0.000000062 19 6 0.000001544 0.000000812 0.000000371 20 6 0.000001150 0.000000227 0.000000475 21 6 0.000000146 -0.000000269 0.000000214 22 6 -0.000000332 -0.000000111 -0.000000131 23 6 -0.000001197 0.000000079 -0.000000585 24 6 -0.000000731 -0.000000122 -0.000000249 25 6 -0.000000723 -0.000000175 -0.000000245 26 6 -0.000001160 -0.000000101 -0.000000473 27 6 -0.000001101 -0.000000108 -0.000000428 28 6 -0.000000675 -0.000000366 -0.000000137 29 6 -0.000000249 -0.000000475 0.000000121 30 6 -0.000000260 -0.000000365 0.000000037 31 6 -0.000000642 -0.000000413 -0.000000108 32 1 0.000000173 0.000000260 -0.000000027 33 1 0.000001235 -0.000000707 0.000000843 34 1 -0.000000107 0.000000971 -0.000000429 35 1 0.000001558 0.000001602 0.000000091 36 1 0.000000371 -0.000000581 0.000000368 37 1 -0.000001616 0.000000193 -0.000000792 38 1 -0.000001541 0.000000051 -0.000000727 39 1 -0.000001479 -0.000000089 -0.000000646 40 1 0.000000161 -0.000000614 0.000000300 41 1 0.000000105 -0.000000456 0.000000216 42 1 0.000000604 -0.000000895 0.000000613 43 1 -0.000000115 -0.000001071 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 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 0.000000288 RMS 0.000000050 Search for a local minimum. Step number 215 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 2.86D-11 DEPred=-1.68D-11 R=-1.70D+00 Trust test=-1.70D+00 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00097 0.00219 0.00366 0.00446 0.01000 Eigenvalues --- 0.01212 0.01525 0.01587 0.01608 0.01824 Eigenvalues --- 0.01875 0.01967 0.01991 0.02052 0.02117 Eigenvalues --- 0.02141 0.02170 0.02189 0.02192 0.02218 Eigenvalues --- 0.02233 0.02241 0.02260 0.02316 0.02456 Eigenvalues --- 0.02465 0.02542 0.02591 0.02653 0.02885 Eigenvalues --- 0.03363 0.03896 0.04414 0.05360 0.05617 Eigenvalues --- 0.05824 0.05882 0.06641 0.06754 0.07516 Eigenvalues --- 0.07837 0.08622 0.09198 0.10171 0.12605 Eigenvalues --- 0.13133 0.14365 0.15827 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16044 0.16141 Eigenvalues --- 0.16761 0.17872 0.19760 0.20567 0.21287 Eigenvalues --- 0.22016 0.22522 0.22836 0.22915 0.24007 Eigenvalues --- 0.24281 0.24341 0.24473 0.24761 0.25003 Eigenvalues --- 0.25256 0.25906 0.26194 0.27380 0.28379 Eigenvalues --- 0.29491 0.29954 0.31278 0.31964 0.32503 Eigenvalues --- 0.33232 0.33886 0.34486 0.35044 0.35125 Eigenvalues --- 0.35309 0.35369 0.35432 0.35471 0.35485 Eigenvalues --- 0.35548 0.35656 0.35783 0.35863 0.35991 Eigenvalues --- 0.36039 0.36234 0.36940 0.40892 0.42508 Eigenvalues --- 0.42773 0.43963 0.44778 0.46065 0.46630 Eigenvalues --- 0.47007 0.48278 0.48526 0.49691 0.50021 Eigenvalues --- 0.51162 0.51984 0.52088 0.53236 0.54037 Eigenvalues --- 0.54939 0.56309 0.57165 0.59555 0.60682 Eigenvalues --- 0.65057 0.67868 1.40022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-7.54715197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45619 0.54381 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 0.00000 0.00000 3.29539 R2 3.24094 0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 -0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96160 -0.00000 -0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 -0.00000 -0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 -0.00000 0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 -0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 -0.00000 0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 -0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 -0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 -0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 0.00000 0.00000 2.10299 A31 2.10047 0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 0.00000 -0.00000 2.11432 A43 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 -0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 0.00000 0.00000 1.73458 D7 2.95563 0.00000 -0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00000 -3.02772 D22 1.18529 -0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 0.00000 -0.00000 0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 -0.00000 0.00000 -0.00000 0.09529 D25 -1.97488 0.00000 -0.00000 0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 0.00000 -0.00000 0.00000 0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03862 D40 -2.56382 -0.00000 -0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 0.00000 -0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 0.00000 0.00000 0.03502 D54 3.04466 -0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 -0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 0.00000 0.00000 1.19642 D58 -2.07712 -0.00000 -0.00000 0.00000 -0.00000 -2.07713 D59 -0.21352 0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56587 -0.00000 -0.00000 0.00000 -0.00000 -2.56587 D61 2.31373 0.00000 -0.00000 0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 0.00000 0.00000 3.13344 D64 -0.20372 -0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 -0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09332 0.00000 -0.00000 0.00001 0.00000 -0.09332 D76 3.02134 -0.00000 -0.00000 0.00001 0.00000 3.02134 D77 1.24515 0.00000 -0.00000 0.00001 0.00000 1.24515 D78 -1.92337 -0.00000 -0.00000 0.00000 0.00000 -1.92337 D79 -2.68965 0.00000 -0.00000 0.00001 0.00000 -2.68965 D80 0.42502 -0.00000 -0.00000 0.00000 0.00000 0.42502 D81 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13928 0.00000 0.00001 0.00000 0.00001 -3.13926 D86 0.00231 0.00000 0.00001 0.00000 0.00001 0.00232 D87 0.00177 0.00000 0.00001 0.00000 0.00002 0.00179 D88 -3.13983 0.00000 0.00001 0.00000 0.00002 -3.13981 D89 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D90 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D93 -3.14153 0.00000 -0.00000 0.00000 -0.00000 -3.14153 D94 0.00005 0.00000 -0.00000 0.00000 -0.00000 0.00005 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 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 0.000049 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.343538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728859 5.277922 7.316789 2 9 0 -1.125664 7.880355 3.771399 3 9 0 3.832386 9.717966 3.954481 4 8 0 3.138736 5.678173 4.877462 5 1 0 3.377150 5.429820 3.958298 6 7 0 5.322726 7.403085 0.970473 7 7 0 4.498306 5.999968 2.520845 8 7 0 4.998402 7.112416 3.111055 9 7 0 2.015995 7.547899 8.471431 10 7 0 -0.444595 9.372475 15.439482 11 6 0 4.713119 6.224589 1.238914 12 6 0 5.480124 7.934842 2.169652 13 6 0 4.933351 7.261378 4.555581 14 6 0 3.529280 6.988476 5.058570 15 6 0 2.380159 8.045003 4.919177 16 6 0 1.043552 7.521111 4.564368 17 6 0 0.089444 8.349192 4.105290 18 6 0 0.282163 9.779923 4.196211 19 6 0 1.557749 10.217365 4.183393 20 6 0 2.589061 9.396524 4.382486 21 6 0 3.037557 7.616453 6.290602 22 6 0 2.288303 6.928969 7.362207 23 6 0 1.086628 5.483341 8.893707 24 6 0 1.331614 6.744123 9.356562 25 6 0 0.942204 7.293461 10.668426 26 6 0 0.248486 6.521582 11.607211 27 6 0 -0.110328 7.050888 12.833847 28 6 0 0.222749 8.373321 13.143668 29 6 0 0.915563 9.154620 12.215007 30 6 0 1.269262 8.614606 10.990456 31 6 0 -0.146588 8.926241 14.413874 32 1 0 4.420031 5.514107 0.479327 33 1 0 5.925485 8.891618 2.398537 34 1 0 0.837032 6.467209 4.690632 35 1 0 -0.579563 10.399906 4.437329 36 1 0 3.644171 8.421683 6.691008 37 1 0 0.575993 4.668833 9.384841 38 1 0 -0.017291 5.494933 11.384302 39 1 0 -0.647526 6.444865 13.553990 40 1 0 1.173537 10.179503 12.455429 41 1 0 1.805835 9.213425 10.265641 42 1 0 5.276797 8.258745 4.810326 43 1 0 5.594745 6.525080 5.018714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243162 0.000000 3 F 5.953480 5.290803 0.000000 4 O 2.845746 4.925250 4.201543 0.000000 5 H 3.744248 5.129852 4.312244 0.981520 0.000000 6 N 7.596573 7.046610 4.060060 4.796843 4.075064 7 N 5.585004 6.060428 4.040083 2.739640 1.910061 8 N 5.634135 6.207251 2.976550 2.938639 2.485439 9 N 2.562897 5.663113 5.330226 4.203931 5.167917 10 N 9.352401 11.782802 12.260390 11.749229 12.726658 11 C 6.836852 6.576201 4.511505 4.002034 3.132335 12 C 6.901031 6.797426 3.013335 4.231653 3.727853 13 C 4.671952 6.140825 2.758309 2.414702 2.476512 14 C 3.356645 4.911289 2.959898 1.379209 1.913936 15 C 3.718800 3.692600 2.416279 2.485772 2.959132 16 C 3.616263 2.337382 3.602184 2.807890 3.191629 17 C 4.736465 1.344537 3.988220 4.126594 4.399244 18 C 5.665593 2.402249 3.558983 5.044647 5.344057 19 C 5.851970 3.582187 2.340037 4.856492 5.126546 20 C 5.129616 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873237 3.241230 2.400861 3.215016 22 C 1.743846 5.045216 4.666400 2.908897 3.875517 23 C 1.715031 6.072721 7.061670 4.514347 5.441288 24 C 2.543270 6.206712 6.654327 4.946137 5.920545 25 C 3.989323 7.224230 7.701197 6.400717 7.377529 26 C 4.705945 8.070595 9.034682 7.372544 8.335847 27 C 6.079798 9.156794 10.074792 8.703150 9.672938 28 C 6.767746 9.481596 9.963870 9.170440 10.148175 29 C 6.299428 8.779799 8.778468 8.418299 9.386522 30 C 4.984027 7.641307 7.569145 7.034648 8.002331 31 C 8.197326 10.738470 11.218644 10.596531 11.574142 32 H 7.351808 6.869615 5.485841 4.583910 3.632898 33 H 7.406731 7.254385 2.735850 4.923136 4.572845 34 H 3.017690 2.587305 4.481236 2.440353 2.839839 35 H 6.313068 2.662673 4.490376 6.026129 6.370777 36 H 3.734067 5.618583 3.033868 3.327350 4.060819 37 H 2.444776 6.687319 8.098558 5.282318 6.154100 38 H 4.431794 8.054503 9.373167 7.234159 8.165292 39 H 6.775813 9.898905 11.087532 9.497670 10.454933 40 H 7.123167 9.272797 8.919002 9.030479 9.980813 41 H 4.918317 7.248857 6.647722 6.580813 7.521121 42 H 5.268352 6.497234 2.224437 3.351889 3.512467 43 H 4.667080 6.968247 3.799081 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630795 6.149637 0.000000 10 N 15.700086 14.237179 13.664706 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339657 7.201551 14.603337 13 C 3.608974 2.433222 1.453643 4.891518 12.322269 14 C 4.483402 2.890711 2.442641 3.774997 11.368309 15 C 4.966188 3.797461 3.315753 3.605307 10.973524 16 C 5.589396 4.292457 4.233200 4.026351 11.131497 17 C 6.173284 5.240934 5.159068 4.839097 11.392814 18 C 6.439101 5.905148 5.525945 5.124999 11.274099 19 C 5.693687 5.403460 4.756964 5.071816 11.463977 20 C 4.805055 4.318277 3.555083 4.523859 11.465636 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187360 7.247056 7.169025 2.303136 7.766413 24 C 9.310730 7.570253 7.251712 1.377638 6.860399 25 C 10.641959 8.983433 8.579008 2.458567 5.385952 26 C 11.818002 10.044656 9.751690 3.743064 4.826412 27 C 13.053037 11.344688 10.983424 4.878416 3.505829 28 C 13.233964 11.694339 11.182579 5.072164 2.591219 29 C 12.203709 10.805770 10.184406 4.219818 3.506383 30 C 10.876508 9.433842 8.845792 2.835659 4.827577 31 C 14.593096 13.098942 12.550483 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197463 33 H 2.149049 3.226985 2.129020 7.346410 14.521549 34 H 5.902279 4.281497 4.497594 4.105153 11.208073 35 H 7.472418 6.986925 6.609106 5.580757 11.050846 36 H 6.048109 4.897399 4.045268 2.566001 9.703494 37 H 10.040379 8.016914 8.055383 3.346183 7.734631 38 H 11.857684 9.960249 9.809182 4.102894 5.626935 39 H 13.960909 12.182274 11.890207 5.843238 3.488146 40 H 12.523118 11.279121 10.552438 4.848434 3.489157 41 H 10.101782 8.806678 8.111401 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953971 12.122445 43 H 4.151282 2.777998 2.083207 5.076896 12.376336 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722387 4.145094 2.695377 1.567214 0.000000 16 C 5.119114 5.058558 3.898470 2.589745 1.478807 17 C 5.840241 5.742631 4.984930 3.820047 2.449963 18 C 6.404637 5.876229 5.301487 4.368021 2.816774 19 C 5.879504 4.964885 4.502340 3.883116 2.436574 20 C 4.945183 3.923187 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870907 2.617309 2.687446 23 C 8.502749 8.397951 6.064489 4.789598 4.902267 24 C 8.809125 8.383293 6.024074 4.833443 4.741531 25 C 10.211659 9.655737 7.300491 6.185181 5.973810 26 C 11.292596 10.882778 8.498279 7.339366 7.182942 27 C 12.585343 12.073093 9.696014 8.585195 8.356602 28 C 12.903629 12.176259 9.858064 8.844193 8.509082 29 C 11.978361 11.101002 8.854027 7.920750 7.523658 30 C 10.614373 9.797960 7.527576 6.552805 6.198304 31 C 14.300184 13.511615 11.214433 10.236633 9.864599 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054568 4.431672 34 H 5.195889 5.483392 4.174777 2.766821 2.218763 35 H 7.461609 6.923778 6.344805 5.376466 3.812834 36 H 5.974546 4.904121 2.751062 2.175347 2.208846 37 H 9.267810 9.315378 7.002115 5.728810 5.881811 38 H 11.217757 11.003840 8.617460 7.404304 7.351767 39 H 13.433023 13.014271 10.619992 9.482266 9.289096 40 H 12.408875 11.374638 9.222757 8.393193 7.925094 41 H 9.943200 8.982216 6.796810 5.918973 5.502702 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180836 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639134 3.742174 4.081577 3.659905 2.647775 22 C 3.118964 4.178459 4.709147 4.631643 3.880467 23 C 4.785137 5.668899 6.416716 6.694774 6.158037 24 C 4.863312 5.629839 6.078375 6.235080 5.775624 25 C 6.109143 6.701979 6.964748 7.140292 6.829939 26 C 7.157711 7.722971 8.095730 8.395598 8.120360 27 C 8.362824 8.826846 9.066997 9.361593 9.176830 28 C 8.660506 9.039393 9.057541 9.244959 9.132617 29 C 7.824130 8.191380 8.068041 8.127033 8.012959 30 C 6.522368 6.990560 6.963770 6.999156 6.783697 31 C 10.020160 10.327420 10.262224 10.451532 10.408348 32 H 5.667119 6.319755 7.009591 6.635767 5.801747 33 H 5.513836 6.104638 5.988974 4.901064 3.914424 34 H 1.081342 2.107931 3.395056 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396280 4.401355 3.723676 2.718979 37 H 5.620593 6.454102 7.289133 7.668450 7.171267 38 H 7.193211 7.819348 8.373736 8.754154 8.428577 39 H 9.210393 9.666825 9.977722 10.339395 10.163871 40 H 8.327832 8.616850 8.316783 8.281040 8.233418 41 H 5.995791 6.453124 6.283348 6.169537 5.937885 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871122 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343033 9.050653 9.479270 10.912339 33 H 5.011422 6.459033 8.787384 8.609848 9.786637 34 H 2.953468 3.075178 4.323902 4.700233 6.035543 35 H 4.926032 5.369075 6.841645 6.419985 7.126875 36 H 1.084759 2.125343 4.475127 3.907339 4.938964 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725781 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475676 6.206997 7.351042 43 H 3.057451 4.072794 6.035223 6.085983 7.359063 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248397 13.644699 12.777356 11.402819 33 H 11.074524 12.194877 12.175700 11.024137 9.776412 34 H 6.941787 8.218888 8.687026 7.990279 6.669777 35 H 8.193551 9.051940 8.975027 8.017383 7.039100 36 H 6.269778 7.328698 7.303786 6.204600 4.915553 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631298 9.739452 9.746852 8.640154 7.374347 43 H 8.484739 9.690235 9.914092 8.977520 7.664048 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462526 4.166214 0.000000 34 H 10.077489 5.610827 6.084719 0.000000 35 H 10.094089 8.033228 6.981923 4.187721 0.000000 36 H 8.617836 6.902242 4.883702 3.962512 5.179996 37 H 6.628636 9.736493 9.759991 5.033676 7.658877 38 H 4.579181 11.773219 11.295930 6.817654 8.522638 39 H 2.673493 14.053229 13.177071 8.986852 9.937830 40 H 2.673744 13.256420 11.197354 8.613154 8.210473 41 H 4.593721 10.783827 8.886304 6.289753 6.408360 42 H 11.049290 5.198523 2.576441 4.789096 6.246651 43 H 11.269318 4.796671 3.546155 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633187 2.243272 0.000000 39 H 8.332286 4.693942 2.450941 0.000000 40 H 6.513256 6.336644 4.950816 4.297747 0.000000 41 H 4.096868 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477380 8.881621 10.716316 8.886712 43 H 3.193496 6.906272 8.548501 10.574655 9.391838 41 42 43 41 H 0.000000 42 H 6.536012 0.000000 43 H 7.008087 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200917 0.0637572 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3199565998 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000011 0.000008 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1677 193. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001021 0.000000094 -0.000000497 2 9 0.000000597 0.000001925 -0.000000482 3 9 0.000001405 -0.000000110 0.000000667 4 8 -0.000000458 -0.000000004 -0.000000183 5 1 -0.000000413 0.000000029 -0.000000223 6 7 0.000000867 -0.000000202 0.000000474 7 7 0.000000035 -0.000000157 0.000000083 8 7 0.000000383 -0.000000452 0.000000352 9 7 -0.000000249 -0.000000244 0.000000009 10 7 -0.000000597 -0.000000517 -0.000000113 11 6 0.000000340 -0.000000007 0.000000143 12 6 0.000000909 -0.000000487 0.000000590 13 6 0.000000247 -0.000000710 0.000000389 14 6 0.000000035 -0.000000248 0.000000090 15 6 0.000000459 0.000000288 0.000000123 16 6 0.000000348 0.000000889 -0.000000180 17 6 0.000000830 0.000001400 -0.000000173 18 6 0.000001344 0.000001265 0.000000142 19 6 0.000001485 0.000000743 0.000000389 20 6 0.000001073 0.000000264 0.000000365 21 6 0.000000116 -0.000000263 0.000000135 22 6 -0.000000365 -0.000000125 -0.000000111 23 6 -0.000001176 0.000000083 -0.000000543 24 6 -0.000000759 -0.000000096 -0.000000300 25 6 -0.000000715 -0.000000195 -0.000000249 26 6 -0.000001205 -0.000000062 -0.000000530 27 6 -0.000001198 -0.000000190 -0.000000488 28 6 -0.000000649 -0.000000368 -0.000000192 29 6 -0.000000139 -0.000000461 0.000000076 30 6 -0.000000195 -0.000000414 0.000000048 31 6 -0.000000670 -0.000000391 -0.000000018 32 1 0.000000162 0.000000264 -0.000000023 33 1 0.000001242 -0.000000722 0.000000831 34 1 -0.000000109 0.000000978 -0.000000415 35 1 0.000001553 0.000001593 0.000000063 36 1 0.000000385 -0.000000563 0.000000383 37 1 -0.000001591 0.000000199 -0.000000795 38 1 -0.000001606 0.000000088 -0.000000745 39 1 -0.000001559 -0.000000058 -0.000000662 40 1 0.000000224 -0.000000621 0.000000345 41 1 0.000000166 -0.000000485 0.000000262 42 1 0.000000606 -0.000000890 0.000000614 43 1 -0.000000138 -0.000001060 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001925 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 0.000000045 Search for a local minimum. Step number 216 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -2.46D-11 DEPred=-1.34D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00097 0.00219 0.00366 0.00446 0.01000 Eigenvalues --- 0.01212 0.01525 0.01587 0.01608 0.01824 Eigenvalues --- 0.01875 0.01967 0.01991 0.02052 0.02117 Eigenvalues --- 0.02141 0.02170 0.02189 0.02192 0.02218 Eigenvalues --- 0.02233 0.02241 0.02260 0.02316 0.02456 Eigenvalues --- 0.02465 0.02542 0.02591 0.02653 0.02885 Eigenvalues --- 0.03363 0.03896 0.04414 0.05360 0.05617 Eigenvalues --- 0.05824 0.05882 0.06641 0.06754 0.07516 Eigenvalues --- 0.07837 0.08622 0.09198 0.10171 0.12605 Eigenvalues --- 0.13133 0.14365 0.15827 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16044 0.16141 Eigenvalues --- 0.16761 0.17872 0.19760 0.20567 0.21287 Eigenvalues --- 0.22016 0.22522 0.22836 0.22915 0.24007 Eigenvalues --- 0.24281 0.24341 0.24473 0.24761 0.25003 Eigenvalues --- 0.25256 0.25906 0.26194 0.27380 0.28379 Eigenvalues --- 0.29491 0.29954 0.31278 0.31964 0.32503 Eigenvalues --- 0.33232 0.33886 0.34486 0.35044 0.35125 Eigenvalues --- 0.35309 0.35369 0.35432 0.35471 0.35485 Eigenvalues --- 0.35548 0.35656 0.35783 0.35863 0.35991 Eigenvalues --- 0.36039 0.36234 0.36940 0.40892 0.42508 Eigenvalues --- 0.42773 0.43963 0.44778 0.46065 0.46630 Eigenvalues --- 0.47007 0.48278 0.48526 0.49691 0.50021 Eigenvalues --- 0.51162 0.51984 0.52088 0.53236 0.54037 Eigenvalues --- 0.54939 0.56309 0.57165 0.59555 0.60682 Eigenvalues --- 0.65057 0.67868 1.40022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-6.33768807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58997 0.41003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 -0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 -0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11432 A43 2.10717 -0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 -0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 -0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 -0.00000 -0.00000 -0.00000 2.95563 D8 -0.00823 0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00000 0.00000 -0.87137 D21 -3.02772 -0.00000 0.00000 -0.00000 0.00000 -3.02772 D22 1.18529 -0.00000 0.00000 -0.00000 -0.00000 1.18529 D23 2.25164 -0.00000 0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 0.00000 0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 0.00000 0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 -0.00000 -0.00000 -3.12561 D28 0.00156 0.00000 0.00000 -0.00000 0.00000 0.00156 D29 -3.14051 0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54577 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85795 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 -0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09332 -0.00000 -0.00000 -0.00001 -0.00001 -0.09333 D76 3.02134 -0.00000 -0.00000 -0.00001 -0.00001 3.02133 D77 1.24515 -0.00000 -0.00000 -0.00001 -0.00001 1.24514 D78 -1.92337 -0.00000 -0.00000 -0.00001 -0.00001 -1.92338 D79 -2.68965 -0.00000 -0.00000 -0.00001 -0.00001 -2.68966 D80 0.42502 -0.00000 -0.00000 -0.00001 -0.00001 0.42501 D81 0.00550 0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14029 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13926 -0.00000 -0.00001 -0.00000 -0.00001 -3.13927 D86 0.00232 -0.00000 -0.00001 -0.00000 -0.00001 0.00231 D87 0.00179 -0.00000 -0.00001 -0.00000 -0.00001 0.00178 D88 -3.13981 -0.00000 -0.00001 -0.00000 -0.00001 -3.13982 D89 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000015 0.000004 NO Predicted change in Energy=-1.259458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728841 5.277929 7.316784 2 9 0 -1.125662 7.880337 3.771373 3 9 0 3.832380 9.717969 3.954485 4 8 0 3.138739 5.678175 4.877466 5 1 0 3.377155 5.429820 3.958304 6 7 0 5.322734 7.403088 0.970480 7 7 0 4.498314 5.999970 2.520852 8 7 0 4.998405 7.112420 3.111062 9 7 0 2.015990 7.547901 8.471432 10 7 0 -0.444568 9.372468 15.439495 11 6 0 4.713130 6.224591 1.238922 12 6 0 5.480127 7.934847 2.169659 13 6 0 4.933349 7.261385 4.555587 14 6 0 3.529278 6.988480 5.058573 15 6 0 2.380153 8.045002 4.919172 16 6 0 1.043550 7.521104 4.564357 17 6 0 0.089442 8.349180 4.105270 18 6 0 0.282154 9.779912 4.196189 19 6 0 1.557739 10.217360 4.183378 20 6 0 2.589052 9.396523 4.382480 21 6 0 3.037547 7.616457 6.290601 22 6 0 2.288293 6.928973 7.362205 23 6 0 1.086614 5.483347 8.893704 24 6 0 1.331607 6.744127 9.356561 25 6 0 0.942203 7.293463 10.668429 26 6 0 0.248473 6.521588 11.607208 27 6 0 -0.110334 7.050892 12.833847 28 6 0 0.222762 8.373318 13.143676 29 6 0 0.915588 9.154613 12.215021 30 6 0 1.269280 8.614601 10.990467 31 6 0 -0.146568 8.926236 14.413886 32 1 0 4.420046 5.514106 0.479334 33 1 0 5.925484 8.891624 2.398544 34 1 0 0.837033 6.467202 4.690622 35 1 0 -0.579576 10.399892 4.437298 36 1 0 3.644156 8.421691 6.691007 37 1 0 0.575977 4.668840 9.384837 38 1 0 -0.017319 5.494944 11.384293 39 1 0 -0.647542 6.444873 13.553986 40 1 0 1.173576 10.179491 12.455448 41 1 0 1.805862 9.213416 10.265655 42 1 0 5.276792 8.258753 4.810332 43 1 0 5.594744 6.525089 5.018723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243153 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744249 5.129848 4.312246 0.981520 0.000000 6 N 7.596574 7.046600 4.060063 4.796843 4.075065 7 N 5.585006 6.060420 4.040085 2.739640 1.910062 8 N 5.634138 6.207246 2.976552 2.938640 2.485440 9 N 2.562897 5.663131 5.330223 4.203931 5.167917 10 N 9.352401 11.782845 12.260388 11.749228 12.726657 11 C 6.836853 6.576191 4.511507 4.002035 3.132335 12 C 6.901033 6.797419 3.013337 4.231653 3.727854 13 C 4.671956 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911289 2.959898 1.379209 1.913936 15 C 3.718796 3.692600 2.416279 2.485772 2.959131 16 C 3.616256 2.337382 3.602184 2.807889 3.191626 17 C 4.736458 1.344537 3.988221 4.126593 4.399241 18 C 5.665586 2.402249 3.558983 5.044647 5.344054 19 C 5.851964 3.582187 2.340037 4.856492 5.126545 20 C 5.129612 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873238 3.241227 2.400860 3.215016 22 C 1.743845 5.045222 4.666397 2.908897 3.875516 23 C 1.715031 6.072726 7.061667 4.514348 5.441289 24 C 2.543270 6.206729 6.654324 4.946137 5.920545 25 C 3.989323 7.224256 7.701194 6.400717 7.377529 26 C 4.705945 8.070612 9.034679 7.372545 8.335847 27 C 6.079799 9.156818 10.074789 8.703150 9.672938 28 C 6.767746 9.481633 9.963868 9.170439 10.148175 29 C 6.299427 8.779844 8.778468 8.418297 9.386521 30 C 4.984027 7.641349 7.569144 7.034647 8.002330 31 C 8.197326 10.738511 11.218642 10.596530 11.574141 32 H 7.351808 6.869603 5.485844 4.583910 3.632899 33 H 7.406733 7.254380 2.735852 4.923136 4.572846 34 H 3.017684 2.587305 4.481237 2.440353 2.839836 35 H 6.313061 2.662672 4.490376 6.026129 6.370775 36 H 3.734069 5.618585 3.033862 3.327350 4.060819 37 H 2.444776 6.687322 8.098555 5.282319 6.154101 38 H 4.431794 8.054507 9.373162 7.234160 8.165293 39 H 6.775813 9.898923 11.087528 9.497670 10.454933 40 H 7.123166 9.272851 8.919003 9.030477 9.980811 41 H 4.918316 7.248905 6.647722 6.580811 7.521120 42 H 5.268355 6.497234 2.224435 3.351889 3.512468 43 H 4.667087 6.968245 3.799080 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630794 6.149635 0.000000 10 N 15.700084 14.237176 13.664701 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831661 15.432669 12 C 1.321201 2.197963 1.339657 7.201549 14.603333 13 C 3.608974 2.433222 1.453643 4.891515 12.322261 14 C 4.483401 2.890711 2.442641 3.774997 11.368307 15 C 4.966186 3.797460 3.315752 3.605312 10.973533 16 C 5.589391 4.292453 4.233198 4.026362 11.131518 17 C 6.173276 5.240928 5.159064 4.839112 11.392846 18 C 6.439094 5.905143 5.525941 5.125013 11.274133 19 C 5.693682 5.403457 4.756962 5.071825 11.463998 20 C 4.805053 4.318276 3.555082 4.523863 11.465646 21 C 5.794074 4.354065 3.769415 2.409212 9.945399 22 C 7.091316 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247058 7.169026 2.303136 7.766413 24 C 9.310729 7.570253 7.251711 1.377638 6.860399 25 C 10.641958 8.983433 8.579006 2.458567 5.385952 26 C 11.818001 10.044656 9.751689 3.743064 4.826412 27 C 13.053036 11.344688 10.983422 4.878416 3.505829 28 C 13.233963 11.694338 11.182575 5.072164 2.591219 29 C 12.203707 10.805768 10.184401 4.219818 3.506383 30 C 10.876506 9.433840 8.845787 2.835659 4.827576 31 C 14.593094 13.098940 12.550478 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197464 33 H 2.149049 3.226985 2.129020 7.346408 14.521543 34 H 5.902275 4.281494 4.497592 4.105164 11.208093 35 H 7.472410 6.986919 6.609103 5.580775 11.050891 36 H 6.048107 4.897399 4.045267 2.565998 9.703489 37 H 10.040380 8.016916 8.055384 3.346183 7.734631 38 H 11.857684 9.960250 9.809183 4.102894 5.626935 39 H 13.960909 12.182275 11.890206 5.843237 3.488146 40 H 12.523115 11.279117 10.552431 4.848434 3.489157 41 H 10.101780 8.806674 8.111394 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953967 12.122436 43 H 4.151282 2.777998 2.083207 5.076891 12.376322 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722385 4.145093 2.695377 1.567214 0.000000 16 C 5.119109 5.058555 3.898469 2.589745 1.478807 17 C 5.840233 5.742626 4.984929 3.820047 2.449963 18 C 6.404629 5.876224 5.301486 4.368021 2.816774 19 C 5.879500 4.964882 4.502340 3.883117 2.436574 20 C 4.945181 3.923186 3.175611 2.672040 1.469110 21 C 5.501303 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397951 6.064490 4.789599 4.902267 24 C 8.809125 8.383292 6.024073 4.833443 4.741535 25 C 10.211659 9.655735 7.300487 6.185180 5.973815 26 C 11.292597 10.882777 8.498278 7.339366 7.182944 27 C 12.585344 12.073091 9.696011 8.585194 8.356606 28 C 12.903628 12.176255 9.858058 8.844192 8.509090 29 C 11.978360 11.100997 8.854018 7.920749 7.523669 30 C 10.614372 9.797956 7.527568 6.552803 6.198315 31 C 14.300183 13.511611 11.214425 10.236631 9.864608 32 H 1.080583 3.137030 4.464560 4.892512 5.502613 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195885 5.483389 4.174777 2.766821 2.218762 35 H 7.461600 6.923773 6.344805 5.376467 3.812834 36 H 5.974545 4.904120 2.751063 2.175347 2.208846 37 H 9.267812 9.315379 7.002116 5.728811 5.881810 38 H 11.217758 11.003841 8.617462 7.404305 7.351765 39 H 13.433024 13.014270 10.619991 9.482266 9.289099 40 H 12.408874 11.374632 9.222746 8.393191 7.925108 41 H 9.943199 8.982211 6.796799 5.918970 5.502716 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892871 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639135 3.742175 4.081579 3.659906 2.647774 22 C 3.118968 4.178464 4.709151 4.631645 3.880467 23 C 4.785139 5.668901 6.416718 6.694774 6.158036 24 C 4.863321 5.629852 6.078387 6.235087 5.775626 25 C 6.109156 6.701999 6.964767 7.140304 6.829944 26 C 7.157719 7.722983 8.095741 8.395604 8.120361 27 C 8.362836 8.826863 9.067014 9.361603 9.176834 28 C 8.660525 9.039422 9.057570 9.244977 9.132625 29 C 7.824154 8.191416 8.068079 8.127058 8.012971 30 C 6.522391 6.990593 6.963805 6.999179 6.783708 31 C 10.020180 10.327451 10.262256 10.451553 10.408357 32 H 5.667113 6.319746 7.009583 6.635762 5.801745 33 H 5.513833 6.104634 5.988970 4.901062 3.914423 34 H 1.081342 2.107931 3.395055 3.852324 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396281 4.401356 3.723676 2.718978 37 H 5.620593 6.454103 7.289133 7.668449 7.171265 38 H 7.193212 7.819350 8.373737 8.754153 8.428575 39 H 9.210401 9.666838 9.977734 10.339401 10.163872 40 H 8.327860 8.616894 8.316830 8.281072 8.233434 41 H 5.995819 6.453165 6.283392 6.169567 5.937901 42 H 4.304064 5.235827 5.257138 4.249772 2.949834 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332614 7.343033 9.050654 9.479270 10.912339 33 H 5.011422 6.459032 8.787385 8.609847 9.786635 34 H 2.953469 3.075182 4.323905 4.700242 6.035556 35 H 4.926035 5.369081 6.841649 6.420000 7.126900 36 H 1.084759 2.125342 4.475127 3.907337 4.938961 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673717 2.143445 42 H 2.760065 4.148674 6.475677 6.206994 7.351037 43 H 3.057452 4.072794 6.035225 6.085980 7.359056 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248398 13.644700 12.777357 11.402820 33 H 11.074522 12.194874 12.175696 11.024130 9.776407 34 H 6.941796 8.218900 8.687044 7.990302 6.669798 35 H 8.193566 9.051963 8.975064 8.017431 7.039144 36 H 6.269776 7.328695 7.303781 6.204594 4.915547 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631296 9.739448 9.746844 8.640144 7.374337 43 H 8.484737 9.690229 9.914081 8.977505 7.664034 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462521 4.166214 0.000000 34 H 10.077508 5.610821 6.084717 0.000000 35 H 10.094130 8.033218 6.981919 4.187721 0.000000 36 H 8.617831 6.902241 4.883701 3.962513 5.179999 37 H 6.628637 9.736494 9.759992 5.033678 7.658878 38 H 4.579181 11.773219 11.295930 6.817656 8.522640 39 H 2.673493 14.053230 13.177069 8.986861 9.937847 40 H 2.673744 13.256420 11.197346 8.613180 8.210533 41 H 4.593721 10.783827 8.886297 6.289778 6.408415 42 H 11.049281 5.198523 2.576441 4.789096 6.246653 43 H 11.269306 4.796671 3.546155 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633188 2.243273 0.000000 39 H 8.332284 4.693942 2.450941 0.000000 40 H 6.513249 6.336644 4.950816 4.297747 0.000000 41 H 4.096860 4.789743 4.289799 4.949459 2.475536 42 H 2.495794 7.477382 8.881622 10.716313 8.886699 43 H 3.193497 6.906275 8.548504 10.574652 9.391818 41 42 43 41 H 0.000000 42 H 6.535999 0.000000 43 H 7.008068 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200913 0.0637571 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3196758241 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2128. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2229 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2020 744. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000981 0.000000082 -0.000000487 2 9 0.000000611 0.000001939 -0.000000443 3 9 0.000001294 -0.000000158 0.000000639 4 8 -0.000000466 -0.000000002 -0.000000221 5 1 -0.000000417 0.000000033 -0.000000201 6 7 0.000000863 -0.000000188 0.000000420 7 7 0.000000046 -0.000000122 0.000000070 8 7 0.000000369 -0.000000456 0.000000348 9 7 -0.000000315 -0.000000206 -0.000000079 10 7 -0.000000632 -0.000000513 -0.000000118 11 6 0.000000310 -0.000000023 0.000000183 12 6 0.000000925 -0.000000532 0.000000643 13 6 0.000000253 -0.000000695 0.000000401 14 6 -0.000000027 -0.000000305 0.000000074 15 6 0.000000579 0.000000360 0.000000120 16 6 0.000000332 0.000000885 -0.000000189 17 6 0.000000740 0.000001360 -0.000000210 18 6 0.000001321 0.000001288 0.000000118 19 6 0.000001524 0.000000746 0.000000390 20 6 0.000001187 0.000000315 0.000000378 21 6 0.000000137 -0.000000263 0.000000189 22 6 -0.000000342 -0.000000123 -0.000000091 23 6 -0.000001150 0.000000075 -0.000000564 24 6 -0.000000739 -0.000000124 -0.000000280 25 6 -0.000000707 -0.000000185 -0.000000247 26 6 -0.000001164 -0.000000093 -0.000000468 27 6 -0.000001114 -0.000000069 -0.000000425 28 6 -0.000000698 -0.000000346 -0.000000117 29 6 -0.000000272 -0.000000497 0.000000142 30 6 -0.000000239 -0.000000369 0.000000053 31 6 -0.000000586 -0.000000468 -0.000000201 32 1 0.000000158 0.000000269 -0.000000040 33 1 0.000001246 -0.000000707 0.000000830 34 1 -0.000000112 0.000000947 -0.000000419 35 1 0.000001556 0.000001598 0.000000112 36 1 0.000000388 -0.000000571 0.000000386 37 1 -0.000001597 0.000000191 -0.000000790 38 1 -0.000001543 0.000000051 -0.000000726 39 1 -0.000001495 -0.000000082 -0.000000660 40 1 0.000000159 -0.000000616 0.000000296 41 1 0.000000120 -0.000000462 0.000000225 42 1 0.000000601 -0.000000901 0.000000614 43 1 -0.000000124 -0.000001064 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001939 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 0.000000201 RMS 0.000000049 Search for a local minimum. Step number 217 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 1.82D-12 DEPred=-1.26D-11 R=-1.44D-01 Trust test=-1.44D-01 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00097 0.00219 0.00366 0.00446 0.01000 Eigenvalues --- 0.01212 0.01525 0.01587 0.01608 0.01824 Eigenvalues --- 0.01875 0.01967 0.01991 0.02052 0.02117 Eigenvalues --- 0.02141 0.02170 0.02189 0.02192 0.02218 Eigenvalues --- 0.02233 0.02241 0.02260 0.02316 0.02456 Eigenvalues --- 0.02465 0.02542 0.02591 0.02653 0.02885 Eigenvalues --- 0.03363 0.03896 0.04414 0.05360 0.05617 Eigenvalues --- 0.05824 0.05882 0.06641 0.06754 0.07516 Eigenvalues --- 0.07837 0.08622 0.09198 0.10171 0.12605 Eigenvalues --- 0.13133 0.14365 0.15827 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16044 0.16141 Eigenvalues --- 0.16761 0.17872 0.19760 0.20567 0.21287 Eigenvalues --- 0.22016 0.22522 0.22836 0.22915 0.24007 Eigenvalues --- 0.24281 0.24341 0.24473 0.24761 0.25003 Eigenvalues --- 0.25256 0.25906 0.26194 0.27380 0.28379 Eigenvalues --- 0.29491 0.29954 0.31278 0.31964 0.32503 Eigenvalues --- 0.33232 0.33886 0.34486 0.35044 0.35125 Eigenvalues --- 0.35309 0.35369 0.35432 0.35471 0.35485 Eigenvalues --- 0.35548 0.35656 0.35783 0.35863 0.35991 Eigenvalues --- 0.36039 0.36234 0.36940 0.40892 0.42508 Eigenvalues --- 0.42773 0.43963 0.44778 0.46065 0.46630 Eigenvalues --- 0.47007 0.48278 0.48526 0.49691 0.50021 Eigenvalues --- 0.51162 0.51984 0.52088 0.53236 0.54037 Eigenvalues --- 0.54939 0.56309 0.57165 0.59555 0.60682 Eigenvalues --- 0.65057 0.67868 1.40022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-6.90736987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62773 0.37227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 -0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95563 -0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 -0.00000 0.00000 0.00000 -0.87137 D21 -3.02772 0.00000 -0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 -0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54577 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92430 0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 -0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03862 D40 -2.56382 -0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07712 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56587 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09333 0.00000 0.00000 0.00002 0.00002 -0.09331 D76 3.02133 0.00000 0.00000 0.00002 0.00002 3.02135 D77 1.24514 0.00000 0.00000 0.00002 0.00002 1.24516 D78 -1.92338 0.00000 0.00000 0.00001 0.00002 -1.92336 D79 -2.68966 0.00000 0.00000 0.00002 0.00002 -2.68964 D80 0.42501 0.00000 0.00000 0.00001 0.00002 0.42502 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D84 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13927 D86 0.00231 0.00000 0.00000 0.00000 0.00000 0.00232 D87 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D88 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D93 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 -0.00000 0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000021 0.000004 NO Predicted change in Energy=-1.722693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728873 5.277916 7.316793 2 9 0 -1.125665 7.880358 3.771415 3 9 0 3.832387 9.717965 3.954480 4 8 0 3.138738 5.678172 4.877460 5 1 0 3.377149 5.429820 3.958296 6 7 0 5.322721 7.403087 0.970468 7 7 0 4.498301 5.999969 2.520840 8 7 0 4.998399 7.112416 3.111050 9 7 0 2.015998 7.547898 8.471431 10 7 0 -0.444610 9.372481 15.439473 11 6 0 4.713112 6.224591 1.238910 12 6 0 5.480122 7.934842 2.169648 13 6 0 4.933352 7.261377 4.555577 14 6 0 3.529282 6.988475 5.058569 15 6 0 2.380162 8.045003 4.919180 16 6 0 1.043553 7.521112 4.564376 17 6 0 0.089444 8.349194 4.105302 18 6 0 0.282164 9.779924 4.196223 19 6 0 1.557751 10.217366 4.183400 20 6 0 2.589063 9.396524 4.382489 21 6 0 3.037563 7.616450 6.290603 22 6 0 2.288310 6.928966 7.362208 23 6 0 1.086640 5.483337 8.893711 24 6 0 1.331620 6.744121 9.356562 25 6 0 0.942204 7.293461 10.668425 26 6 0 0.248483 6.521583 11.607208 27 6 0 -0.110335 7.050890 12.833842 28 6 0 0.222742 8.373323 13.143663 29 6 0 0.915559 9.154621 12.215004 30 6 0 1.269262 8.614606 10.990455 31 6 0 -0.146600 8.926245 14.413868 32 1 0 4.420022 5.514110 0.479322 33 1 0 5.925485 8.891616 2.398532 34 1 0 0.837033 6.467210 4.690640 35 1 0 -0.579560 10.399909 4.437344 36 1 0 3.644179 8.421680 6.691008 37 1 0 0.576009 4.668827 9.384846 38 1 0 -0.017294 5.494934 11.384299 39 1 0 -0.647537 6.444869 13.553983 40 1 0 1.173533 10.179505 12.455425 41 1 0 1.805838 9.213424 10.265640 42 1 0 5.276799 8.258743 4.810322 43 1 0 5.594747 6.525078 5.018707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243167 0.000000 3 F 5.953482 5.290803 0.000000 4 O 2.845746 4.925250 4.201543 0.000000 5 H 3.744248 5.129854 4.312243 0.981520 0.000000 6 N 7.596574 7.046615 4.060060 4.796843 4.075064 7 N 5.585003 6.060429 4.040081 2.739640 1.910061 8 N 5.634134 6.207253 2.976549 2.938639 2.485439 9 N 2.562897 5.663102 5.330226 4.203932 5.167918 10 N 9.352401 11.782777 12.260388 11.749230 12.726659 11 C 6.836852 6.576205 4.511503 4.002035 3.132335 12 C 6.901031 6.797430 3.013334 4.231653 3.727854 13 C 4.671950 6.140825 2.758309 2.414702 2.476512 14 C 3.356644 4.911289 2.959899 1.379209 1.913936 15 C 3.718803 3.692600 2.416279 2.485773 2.959132 16 C 3.616268 2.337382 3.602184 2.807890 3.191630 17 C 4.736470 1.344537 3.988220 4.126594 4.399245 18 C 5.665598 2.402249 3.558983 5.044647 5.344057 19 C 5.851974 3.582187 2.340037 4.856492 5.126546 20 C 5.129619 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873236 3.241231 2.400861 3.215016 22 C 1.743846 5.045213 4.666401 2.908898 3.875517 23 C 1.715031 6.072719 7.061671 4.514348 5.441288 24 C 2.543270 6.206702 6.654328 4.946138 5.920545 25 C 3.989323 7.224215 7.701197 6.400718 7.377530 26 C 4.705945 8.070577 9.034682 7.372545 8.335848 27 C 6.079799 9.156773 10.074791 8.703151 9.672938 28 C 6.767746 9.481574 9.963869 9.170441 10.148176 29 C 6.299428 8.779780 8.778468 8.418300 9.386522 30 C 4.984027 7.641291 7.569145 7.034649 8.002331 31 C 8.197326 10.738447 11.218643 10.596532 11.574142 32 H 7.351808 6.869618 5.485839 4.583910 3.632898 33 H 7.406731 7.254390 2.735852 4.923136 4.572845 34 H 3.017694 2.587305 4.481236 2.440354 2.839841 35 H 6.313074 2.662673 4.490376 6.026129 6.370778 36 H 3.734066 5.618582 3.033870 3.327351 4.060819 37 H 2.444776 6.687319 8.098560 5.282318 6.154100 38 H 4.431794 8.054485 9.373166 7.234159 8.165293 39 H 6.775813 9.898882 11.087530 9.497671 10.454934 40 H 7.123167 9.272778 8.919002 9.030480 9.980813 41 H 4.918317 7.248844 6.647722 6.580814 7.521122 42 H 5.268349 6.497234 2.224437 3.351889 3.512467 43 H 4.667076 6.968247 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630795 6.149638 0.000000 10 N 15.700087 14.237179 13.664708 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339657 7.201552 14.603339 13 C 3.608974 2.433222 1.453643 4.891519 12.322274 14 C 4.483403 2.890711 2.442641 3.774998 11.368310 15 C 4.966189 3.797461 3.315753 3.605304 10.973518 16 C 5.589399 4.292458 4.233202 4.026344 11.131484 17 C 6.173288 5.240934 5.159069 4.839088 11.392795 18 C 6.439104 5.905148 5.525946 5.124990 11.274080 19 C 5.693689 5.403459 4.756964 5.071810 11.463964 20 C 4.805056 4.318276 3.555082 4.523856 11.465629 21 C 5.794076 4.354065 3.769415 2.409212 9.945400 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247056 7.169025 2.303136 7.766413 24 C 9.310731 7.570253 7.251713 1.377638 6.860399 25 C 10.641960 8.983434 8.579010 2.458567 5.385952 26 C 11.818003 10.044656 9.751692 3.743064 4.826412 27 C 13.053038 11.344689 10.983425 4.878416 3.505829 28 C 13.233965 11.694340 11.182581 5.072164 2.591219 29 C 12.203710 10.805771 10.184408 4.219818 3.506383 30 C 10.876509 9.433843 8.845793 2.835659 4.827576 31 C 14.593097 13.098943 12.550485 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197462 33 H 2.149049 3.226985 2.129020 7.346412 14.521552 34 H 5.902283 4.281499 4.497595 4.105146 11.208060 35 H 7.472422 6.986925 6.609107 5.580748 11.050822 36 H 6.048109 4.897398 4.045267 2.566003 9.703497 37 H 10.040379 8.016914 8.055382 3.346183 7.734631 38 H 11.857685 9.960249 9.809183 4.102894 5.626935 39 H 13.960910 12.182275 11.890209 5.843238 3.488146 40 H 12.523119 11.279121 10.552439 4.848434 3.489157 41 H 10.101783 8.806678 8.111402 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953973 12.122450 43 H 4.151282 2.777998 2.083207 5.076900 12.376344 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722388 4.145095 2.695377 1.567214 0.000000 16 C 5.119117 5.058561 3.898470 2.589745 1.478807 17 C 5.840244 5.742635 4.984931 3.820047 2.449963 18 C 6.404639 5.876232 5.301487 4.368021 2.816773 19 C 5.879504 4.964887 4.502340 3.883116 2.436574 20 C 4.945183 3.923188 3.175611 2.672040 1.469110 21 C 5.501304 4.801015 2.594303 1.467668 1.580075 22 C 6.623488 6.177551 3.870907 2.617309 2.687445 23 C 8.502749 8.397951 6.064489 4.789598 4.902268 24 C 8.809125 8.383294 6.024076 4.833443 4.741529 25 C 10.211660 9.655738 7.300493 6.185181 5.973806 26 C 11.292596 10.882780 8.498282 7.339367 7.182937 27 C 12.585344 12.073095 9.696018 8.585195 8.356597 28 C 12.903629 12.176261 9.858068 8.844194 8.509076 29 C 11.978361 11.101003 8.854031 7.920751 7.523654 30 C 10.614373 9.797962 7.527579 6.552806 6.198300 31 C 14.300184 13.511617 11.214437 10.236634 9.864593 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054569 4.431674 34 H 5.195893 5.483395 4.174778 2.766820 2.218762 35 H 7.461611 6.923781 6.344805 5.376466 3.812833 36 H 5.974546 4.904121 2.751061 2.175347 2.208846 37 H 9.267811 9.315378 7.002114 5.728810 5.881812 38 H 11.217757 11.003842 8.617463 7.404305 7.351762 39 H 13.433023 13.014273 10.619996 9.482267 9.289091 40 H 12.408875 11.374640 9.222761 8.393194 7.925089 41 H 9.943200 8.982217 6.796812 5.918973 5.502699 42 H 4.148554 2.668222 1.085169 2.174632 2.906551 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639134 3.742173 4.081577 3.659906 2.647776 22 C 3.118962 4.178456 4.709145 4.631642 3.880467 23 C 4.785136 5.668897 6.416715 6.694774 6.158038 24 C 4.863306 5.629831 6.078368 6.235076 5.775622 25 C 6.109134 6.701967 6.964736 7.140285 6.829935 26 C 7.157701 7.722957 8.095716 8.395590 8.120355 27 C 8.362813 8.826830 9.066981 9.361583 9.176825 28 C 8.660495 9.039377 9.057524 9.244948 9.132612 29 C 7.824120 8.191364 8.068026 8.127023 8.012954 30 C 6.522359 6.990547 6.963757 6.999147 6.783693 31 C 10.020147 10.327402 10.262206 10.451520 10.408341 32 H 5.667121 6.319757 7.009593 6.635767 5.801746 33 H 5.513839 6.104642 5.988977 4.901067 3.914426 34 H 1.081342 2.107931 3.395056 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396279 4.401355 3.723677 2.718981 37 H 5.620593 6.454102 7.289134 7.668451 7.171268 38 H 7.193201 7.819335 8.373724 8.754146 8.428573 39 H 9.210381 9.666808 9.977706 10.339384 10.163865 40 H 8.327821 8.616835 8.316767 8.281030 8.233413 41 H 5.995783 6.453113 6.283338 6.169530 5.937882 42 H 4.304063 5.235827 5.257136 4.249770 2.949833 43 H 4.681011 5.871122 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478225 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343034 9.050653 9.479270 10.912338 33 H 5.011423 6.459034 8.787385 8.609850 9.786639 34 H 2.953467 3.075175 4.323900 4.700226 6.035533 35 H 4.926032 5.369074 6.841645 6.419977 7.126862 36 H 1.084759 2.125343 4.475127 3.907340 4.938966 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725781 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475676 6.206998 7.351044 43 H 3.057451 4.072794 6.035222 6.085986 7.359068 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248396 13.644699 12.777356 11.402819 33 H 11.074526 12.194879 12.175703 11.024139 9.776414 34 H 6.941776 8.218876 8.687014 7.990269 6.669767 35 H 8.193535 9.051921 8.975006 8.017364 7.039085 36 H 6.269780 7.328700 7.303788 6.204603 4.915556 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631301 9.739456 9.746856 8.640158 7.374350 43 H 8.484745 9.690241 9.914099 8.977527 7.664054 31 32 33 34 35 31 C 0.000000 32 H 15.055506 0.000000 33 H 13.462529 4.166214 0.000000 34 H 10.077476 5.610830 6.084722 0.000000 35 H 10.094066 8.033230 6.981927 4.187721 0.000000 36 H 8.617839 6.902242 4.883702 3.962511 5.179996 37 H 6.628637 9.736494 9.759991 5.033675 7.658878 38 H 4.579181 11.773218 11.295932 6.817643 8.522623 39 H 2.673493 14.053229 13.177074 8.986840 9.937810 40 H 2.673744 13.256419 11.197357 8.613144 8.210453 41 H 4.593721 10.783826 8.886306 6.289745 6.408347 42 H 11.049294 5.198523 2.576441 4.789095 6.246650 43 H 11.269326 4.796671 3.546154 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633189 2.243273 0.000000 39 H 8.332288 4.693942 2.450941 0.000000 40 H 6.513259 6.336644 4.950816 4.297747 0.000000 41 H 4.096871 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477379 8.881624 10.716320 8.886716 43 H 3.193494 6.906271 8.548507 10.574662 9.391844 41 42 43 41 H 0.000000 42 H 6.536014 0.000000 43 H 7.008091 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200920 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3201354786 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000011 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 496. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3307 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3307 1211. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001037 0.000000127 -0.000000513 2 9 0.000000581 0.000001922 -0.000000489 3 9 0.000001449 -0.000000111 0.000000633 4 8 -0.000000475 -0.000000034 -0.000000183 5 1 -0.000000423 0.000000053 -0.000000219 6 7 0.000000863 -0.000000216 0.000000510 7 7 0.000000025 -0.000000184 0.000000074 8 7 0.000000425 -0.000000449 0.000000374 9 7 -0.000000224 -0.000000235 0.000000003 10 7 -0.000000619 -0.000000471 0.000000002 11 6 0.000000352 0.000000009 0.000000117 12 6 0.000000881 -0.000000459 0.000000544 13 6 0.000000236 -0.000000714 0.000000374 14 6 0.000000097 -0.000000161 0.000000122 15 6 0.000000397 0.000000154 0.000000106 16 6 0.000000376 0.000000900 -0.000000184 17 6 0.000000838 0.000001405 -0.000000154 18 6 0.000001294 0.000001258 0.000000100 19 6 0.000001464 0.000000821 0.000000368 20 6 0.000001107 0.000000235 0.000000481 21 6 0.000000081 -0.000000247 0.000000132 22 6 -0.000000342 -0.000000148 -0.000000117 23 6 -0.000001216 0.000000073 -0.000000561 24 6 -0.000000720 -0.000000097 -0.000000294 25 6 -0.000000721 -0.000000196 -0.000000252 26 6 -0.000001196 -0.000000084 -0.000000501 27 6 -0.000001170 -0.000000182 -0.000000466 28 6 -0.000000652 -0.000000342 -0.000000155 29 6 -0.000000176 -0.000000466 0.000000084 30 6 -0.000000218 -0.000000373 0.000000046 31 6 -0.000000633 -0.000000468 -0.000000194 32 1 0.000000165 0.000000251 -0.000000017 33 1 0.000001249 -0.000000726 0.000000839 34 1 -0.000000109 0.000000991 -0.000000421 35 1 0.000001565 0.000001573 0.000000070 36 1 0.000000374 -0.000000561 0.000000382 37 1 -0.000001595 0.000000198 -0.000000791 38 1 -0.000001576 0.000000079 -0.000000735 39 1 -0.000001527 -0.000000068 -0.000000657 40 1 0.000000203 -0.000000620 0.000000328 41 1 0.000000142 -0.000000480 0.000000249 42 1 0.000000612 -0.000000893 0.000000618 43 1 -0.000000149 -0.000001064 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 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 0.000000109 RMS 0.000000025 Search for a local minimum. Step number 218 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -7.28D-12 DEPred=-1.72D-11 R= 4.22D-01 Trust test= 4.22D-01 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00097 0.00219 0.00366 0.00446 0.01000 Eigenvalues --- 0.01212 0.01525 0.01587 0.01608 0.01824 Eigenvalues --- 0.01875 0.01967 0.01991 0.02052 0.02117 Eigenvalues --- 0.02141 0.02170 0.02189 0.02192 0.02218 Eigenvalues --- 0.02233 0.02241 0.02260 0.02316 0.02456 Eigenvalues --- 0.02465 0.02542 0.02591 0.02653 0.02885 Eigenvalues --- 0.03363 0.03896 0.04414 0.05360 0.05617 Eigenvalues --- 0.05824 0.05882 0.06641 0.06754 0.07516 Eigenvalues --- 0.07837 0.08622 0.09198 0.10171 0.12605 Eigenvalues --- 0.13133 0.14365 0.15827 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16044 0.16141 Eigenvalues --- 0.16761 0.17872 0.19760 0.20567 0.21287 Eigenvalues --- 0.22016 0.22522 0.22836 0.22915 0.24007 Eigenvalues --- 0.24281 0.24341 0.24473 0.24761 0.25003 Eigenvalues --- 0.25256 0.25906 0.26194 0.27380 0.28379 Eigenvalues --- 0.29491 0.29954 0.31278 0.31964 0.32503 Eigenvalues --- 0.33232 0.33886 0.34486 0.35044 0.35125 Eigenvalues --- 0.35309 0.35369 0.35432 0.35471 0.35485 Eigenvalues --- 0.35548 0.35656 0.35783 0.35863 0.35991 Eigenvalues --- 0.36039 0.36234 0.36940 0.40892 0.42508 Eigenvalues --- 0.42773 0.43963 0.44778 0.46065 0.46630 Eigenvalues --- 0.47007 0.48278 0.48526 0.49691 0.50021 Eigenvalues --- 0.51162 0.51984 0.52088 0.53236 0.54037 Eigenvalues --- 0.54939 0.56309 0.57165 0.59555 0.60682 Eigenvalues --- 0.65057 0.67868 1.40022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.38638925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.71742467D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11432 A43 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 0.00000 -0.00000 -0.00000 2.95563 D8 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 0.00000 -0.00000 -0.00000 -3.02772 D22 1.18529 -0.00000 0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 -0.00000 0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 0.00000 -0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85795 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07712 -0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09331 -0.00000 0.00000 -0.00002 -0.00002 -0.09333 D76 3.02135 -0.00000 0.00000 -0.00002 -0.00002 3.02133 D77 1.24516 -0.00000 0.00000 -0.00002 -0.00002 1.24514 D78 -1.92336 -0.00000 0.00000 -0.00002 -0.00002 -1.92338 D79 -2.68964 -0.00000 0.00000 -0.00002 -0.00002 -2.68966 D80 0.42502 -0.00000 0.00000 -0.00002 -0.00002 0.42501 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D84 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13927 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D86 0.00232 -0.00000 0.00000 -0.00001 -0.00001 0.00231 D87 0.00178 -0.00000 0.00000 -0.00001 -0.00001 0.00178 D88 -3.13982 -0.00000 0.00000 -0.00001 -0.00001 -3.13982 D89 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 -0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000019 0.000004 NO Predicted change in Energy=-5.242662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728845 5.277928 7.316785 2 9 0 -1.125663 7.880338 3.771379 3 9 0 3.832379 9.717969 3.954483 4 8 0 3.138739 5.678174 4.877465 5 1 0 3.377155 5.429820 3.958303 6 7 0 5.322733 7.403088 0.970479 7 7 0 4.498313 5.999971 2.520850 8 7 0 4.998404 7.112420 3.111060 9 7 0 2.015991 7.547901 8.471432 10 7 0 -0.444573 9.372470 15.439493 11 6 0 4.713128 6.224591 1.238920 12 6 0 5.480127 7.934847 2.169658 13 6 0 4.933349 7.261385 4.555586 14 6 0 3.529278 6.988479 5.058572 15 6 0 2.380154 8.045002 4.919172 16 6 0 1.043550 7.521104 4.564359 17 6 0 0.089442 8.349181 4.105274 18 6 0 0.282154 9.779912 4.196194 19 6 0 1.557739 10.217360 4.183381 20 6 0 2.589053 9.396523 4.382481 21 6 0 3.037549 7.616457 6.290601 22 6 0 2.288295 6.928973 7.362206 23 6 0 1.086616 5.483346 8.893704 24 6 0 1.331609 6.744126 9.356561 25 6 0 0.942203 7.293463 10.668428 26 6 0 0.248473 6.521588 11.607208 27 6 0 -0.110336 7.050892 12.833846 28 6 0 0.222760 8.373318 13.143675 29 6 0 0.915586 9.154613 12.215019 30 6 0 1.269279 8.614601 10.990466 31 6 0 -0.146571 8.926237 14.413884 32 1 0 4.420044 5.514106 0.479333 33 1 0 5.925485 8.891624 2.398542 34 1 0 0.837034 6.467202 4.690624 35 1 0 -0.579575 10.399893 4.437304 36 1 0 3.644158 8.421690 6.691007 37 1 0 0.575980 4.668839 9.384838 38 1 0 -0.017319 5.494945 11.384292 39 1 0 -0.647544 6.444874 13.553984 40 1 0 1.173574 10.179491 12.455447 41 1 0 1.805862 9.213416 10.265654 42 1 0 5.276792 8.258753 4.810330 43 1 0 5.594745 6.525089 5.018721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243154 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129849 4.312245 0.981520 0.000000 6 N 7.596574 7.046603 4.060063 4.796843 4.075065 7 N 5.585006 6.060422 4.040084 2.739640 1.910062 8 N 5.634137 6.207247 2.976552 2.938640 2.485440 9 N 2.562897 5.663127 5.330224 4.203931 5.167917 10 N 9.352401 11.782836 12.260389 11.749228 12.726658 11 C 6.836853 6.576194 4.511507 4.002035 3.132335 12 C 6.901033 6.797422 3.013337 4.231653 3.727854 13 C 4.671956 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911289 2.959898 1.379209 1.913936 15 C 3.718796 3.692600 2.416279 2.485772 2.959131 16 C 3.616257 2.337382 3.602184 2.807889 3.191627 17 C 4.736458 1.344537 3.988220 4.126593 4.399241 18 C 5.665586 2.402249 3.558983 5.044647 5.344055 19 C 5.851964 3.582187 2.340037 4.856492 5.126545 20 C 5.129612 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743845 5.045220 4.666398 2.908898 3.875517 23 C 1.715031 6.072724 7.061667 4.514348 5.441289 24 C 2.543270 6.206725 6.654325 4.946137 5.920545 25 C 3.989323 7.224250 7.701195 6.400717 7.377529 26 C 4.705945 8.070605 9.034679 7.372545 8.335848 27 C 6.079799 9.156811 10.074789 8.703151 9.672938 28 C 6.767746 9.481625 9.963869 9.170439 10.148175 29 C 6.299427 8.779837 8.778468 8.418298 9.386521 30 C 4.984027 7.641343 7.569145 7.034647 8.002330 31 C 8.197326 10.738503 11.218643 10.596530 11.574141 32 H 7.351808 6.869606 5.485844 4.583910 3.632899 33 H 7.406733 7.254382 2.735853 4.923136 4.572846 34 H 3.017684 2.587305 4.481237 2.440353 2.839837 35 H 6.313061 2.662673 4.490376 6.026129 6.370775 36 H 3.734069 5.618584 3.033863 3.327350 4.060819 37 H 2.444776 6.687320 8.098556 5.282320 6.154101 38 H 4.431794 8.054501 9.373162 7.234160 8.165293 39 H 6.775813 9.898915 11.087528 9.497670 10.454933 40 H 7.123166 9.272844 8.919004 9.030478 9.980812 41 H 4.918316 7.248900 6.647723 6.580811 7.521120 42 H 5.268355 6.497234 2.224436 3.351889 3.512468 43 H 4.667086 6.968245 3.799081 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630794 6.149635 0.000000 10 N 15.700085 14.237177 13.664702 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603333 13 C 3.608974 2.433222 1.453643 4.891515 12.322263 14 C 4.483402 2.890711 2.442641 3.774997 11.368308 15 C 4.966187 3.797460 3.315753 3.605311 10.973531 16 C 5.589393 4.292454 4.233199 4.026360 11.131514 17 C 6.173279 5.240929 5.159065 4.839109 11.392840 18 C 6.439096 5.905144 5.525943 5.125010 11.274126 19 C 5.693685 5.403458 4.756963 5.071823 11.463994 20 C 4.805055 4.318276 3.555082 4.523862 11.465644 21 C 5.794074 4.354065 3.769415 2.409212 9.945399 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247058 7.169027 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860399 25 C 10.641959 8.983433 8.579007 2.458567 5.385952 26 C 11.818002 10.044656 9.751690 3.743064 4.826412 27 C 13.053036 11.344688 10.983422 4.878416 3.505829 28 C 13.233963 11.694338 11.182576 5.072164 2.591219 29 C 12.203708 10.805768 10.184401 4.219818 3.506383 30 C 10.876507 9.433840 8.845788 2.835659 4.827576 31 C 14.593095 13.098940 12.550479 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197464 33 H 2.149049 3.226985 2.129020 7.346409 14.521544 34 H 5.902276 4.281494 4.497592 4.105162 11.208090 35 H 7.472413 6.986921 6.609104 5.580771 11.050881 36 H 6.048108 4.897398 4.045267 2.565999 9.703490 37 H 10.040380 8.016915 8.055384 3.346183 7.734631 38 H 11.857685 9.960250 9.809183 4.102894 5.626935 39 H 13.960909 12.182275 11.890206 5.843237 3.488146 40 H 12.523116 11.279117 10.552431 4.848434 3.489157 41 H 10.101780 8.806674 8.111395 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953968 12.122437 43 H 4.151282 2.777998 2.083207 5.076892 12.376325 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722386 4.145093 2.695377 1.567214 0.000000 16 C 5.119111 5.058556 3.898470 2.589745 1.478807 17 C 5.840235 5.742628 4.984929 3.820047 2.449962 18 C 6.404632 5.876226 5.301486 4.368021 2.816774 19 C 5.879501 4.964884 4.502340 3.883117 2.436574 20 C 4.945182 3.923187 3.175611 2.672040 1.469110 21 C 5.501303 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397951 6.064490 4.789599 4.902267 24 C 8.809125 8.383293 6.024073 4.833443 4.741534 25 C 10.211659 9.655735 7.300488 6.185181 5.973814 26 C 11.292597 10.882778 8.498278 7.339366 7.182943 27 C 12.585344 12.073092 9.696012 8.585194 8.356605 28 C 12.903628 12.176256 9.858059 8.844192 8.509088 29 C 11.978360 11.100998 8.854019 7.920749 7.523668 30 C 10.614372 9.797957 7.527568 6.552803 6.198314 31 C 14.300183 13.511612 11.214426 10.236632 9.864606 32 H 1.080583 3.137030 4.464561 4.892512 5.502614 33 H 3.150809 1.079886 2.880078 4.054568 4.431672 34 H 5.195886 5.483390 4.174777 2.766821 2.218762 35 H 7.461603 6.923775 6.344805 5.376466 3.812834 36 H 5.974545 4.904120 2.751063 2.175347 2.208846 37 H 9.267812 9.315379 7.002116 5.728811 5.881810 38 H 11.217758 11.003841 8.617462 7.404305 7.351764 39 H 13.433024 13.014271 10.619992 9.482266 9.289097 40 H 12.408874 11.374633 9.222747 8.393191 7.925106 41 H 9.943199 8.982211 6.796800 5.918971 5.502715 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892871 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639135 3.742175 4.081578 3.659906 2.647774 22 C 3.118967 4.178462 4.709149 4.631644 3.880466 23 C 4.785138 5.668900 6.416716 6.694773 6.158036 24 C 4.863319 5.629848 6.078384 6.235085 5.775626 25 C 6.109153 6.701994 6.964762 7.140301 6.829942 26 C 7.157716 7.722978 8.095736 8.395601 8.120360 27 C 8.362832 8.826858 9.067008 9.361599 9.176832 28 C 8.660521 9.039416 9.057563 9.244973 9.132624 29 C 7.824151 8.191410 8.068073 8.127054 8.012969 30 C 6.522388 6.990589 6.963800 6.999175 6.783707 31 C 10.020176 10.327445 10.262249 10.451548 10.408355 32 H 5.667115 6.319748 7.009585 6.635763 5.801746 33 H 5.513834 6.104636 5.988972 4.901064 3.914424 34 H 1.081342 2.107931 3.395055 3.852324 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396280 4.401356 3.723676 2.718978 37 H 5.620592 6.454102 7.289131 7.668448 7.171265 38 H 7.193209 7.819345 8.373732 8.754150 8.428573 39 H 9.210398 9.666832 9.977728 10.339397 10.163870 40 H 8.327857 8.616888 8.316824 8.281068 8.233432 41 H 5.995816 6.453161 6.283387 6.169564 5.937899 42 H 4.304064 5.235827 5.257138 4.249772 2.949834 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702906 4.228453 32 H 6.332615 7.343033 9.050654 9.479270 10.912339 33 H 5.011422 6.459033 8.787385 8.609847 9.786635 34 H 2.953469 3.075181 4.323904 4.700241 6.035554 35 H 4.926034 5.369079 6.841646 6.419996 7.126894 36 H 1.084759 2.125342 4.475127 3.907338 4.938961 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673717 2.143445 42 H 2.760065 4.148674 6.475677 6.206995 7.351038 43 H 3.057452 4.072794 6.035225 6.085981 7.359058 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248398 13.644700 12.777357 11.402820 33 H 11.074523 12.194875 12.175697 11.024131 9.776408 34 H 6.941793 8.218896 8.687041 7.990299 6.669795 35 H 8.193560 9.051955 8.975056 8.017424 7.039138 36 H 6.269777 7.328696 7.303782 6.204595 4.915548 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631296 9.739449 9.746846 8.640145 7.374338 43 H 8.484738 9.690231 9.914083 8.977507 7.664036 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462522 4.166214 0.000000 34 H 10.077505 5.610823 6.084718 0.000000 35 H 10.094122 8.033221 6.981921 4.187721 0.000000 36 H 8.617832 6.902241 4.883702 3.962512 5.179998 37 H 6.628637 9.736494 9.759992 5.033677 7.658876 38 H 4.579181 11.773219 11.295931 6.817653 8.522634 39 H 2.673493 14.053230 13.177070 8.986858 9.937839 40 H 2.673744 13.256421 11.197347 8.613177 8.210525 41 H 4.593721 10.783827 8.886298 6.289776 6.408408 42 H 11.049282 5.198523 2.576441 4.789096 6.246652 43 H 11.269307 4.796671 3.546155 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633188 2.243273 0.000000 39 H 8.332285 4.693942 2.450941 0.000000 40 H 6.513249 6.336644 4.950816 4.297747 0.000000 41 H 4.096861 4.789743 4.289799 4.949459 2.475536 42 H 2.495794 7.477382 8.881623 10.716314 8.886700 43 H 3.193497 6.906275 8.548506 10.574654 9.391820 41 42 43 41 H 0.000000 42 H 6.536000 0.000000 43 H 7.008070 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200913 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3197251679 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3173. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1177 245. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000990 0.000000034 -0.000000475 2 9 0.000000708 0.000001969 -0.000000413 3 9 0.000001188 -0.000000199 0.000000689 4 8 -0.000000469 -0.000000027 -0.000000238 5 1 -0.000000425 0.000000041 -0.000000182 6 7 0.000000870 -0.000000174 0.000000365 7 7 0.000000073 -0.000000057 0.000000089 8 7 0.000000363 -0.000000505 0.000000324 9 7 -0.000000365 -0.000000211 -0.000000025 10 7 -0.000000602 -0.000000567 -0.000000258 11 6 0.000000287 -0.000000045 0.000000217 12 6 0.000000911 -0.000000551 0.000000714 13 6 0.000000258 -0.000000688 0.000000350 14 6 0.000000013 -0.000000327 0.000000065 15 6 0.000000692 0.000000468 0.000000136 16 6 0.000000293 0.000000873 -0.000000205 17 6 0.000000535 0.000001355 -0.000000265 18 6 0.000001395 0.000001307 0.000000118 19 6 0.000001629 0.000000617 0.000000438 20 6 0.000001180 0.000000447 0.000000262 21 6 0.000000160 -0.000000241 0.000000177 22 6 -0.000000354 -0.000000127 -0.000000066 23 6 -0.000001128 0.000000112 -0.000000543 24 6 -0.000000741 -0.000000126 -0.000000302 25 6 -0.000000709 -0.000000191 -0.000000243 26 6 -0.000001134 -0.000000071 -0.000000531 27 6 -0.000001156 -0.000000226 -0.000000474 28 6 -0.000000668 -0.000000394 -0.000000227 29 6 -0.000000184 -0.000000409 0.000000025 30 6 -0.000000238 -0.000000436 0.000000021 31 6 -0.000000691 -0.000000302 0.000000191 32 1 0.000000151 0.000000270 -0.000000051 33 1 0.000001257 -0.000000698 0.000000828 34 1 -0.000000123 0.000000874 -0.000000410 35 1 0.000001527 0.000001608 0.000000117 36 1 0.000000387 -0.000000570 0.000000396 37 1 -0.000001583 0.000000202 -0.000000800 38 1 -0.000001547 0.000000065 -0.000000715 39 1 -0.000001513 -0.000000075 -0.000000632 40 1 0.000000157 -0.000000598 0.000000322 41 1 0.000000121 -0.000000463 0.000000241 42 1 0.000000599 -0.000000898 0.000000618 43 1 -0.000000132 -0.000001064 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001969 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 0.000000184 RMS 0.000000059 Search for a local minimum. Step number 219 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 3.05D-11 DEPred=-5.24D-12 R=-5.81D+00 Trust test=-5.81D+00 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00097 0.00219 0.00366 0.00446 0.01000 Eigenvalues --- 0.01212 0.01525 0.01587 0.01608 0.01824 Eigenvalues --- 0.01875 0.01967 0.01991 0.02052 0.02117 Eigenvalues --- 0.02141 0.02170 0.02189 0.02192 0.02218 Eigenvalues --- 0.02233 0.02241 0.02260 0.02316 0.02456 Eigenvalues --- 0.02465 0.02542 0.02591 0.02653 0.02885 Eigenvalues --- 0.03363 0.03896 0.04414 0.05360 0.05617 Eigenvalues --- 0.05824 0.05882 0.06641 0.06754 0.07516 Eigenvalues --- 0.07837 0.08622 0.09198 0.10171 0.12605 Eigenvalues --- 0.13133 0.14365 0.15827 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16044 0.16141 Eigenvalues --- 0.16761 0.17872 0.19760 0.20567 0.21287 Eigenvalues --- 0.22016 0.22522 0.22836 0.22915 0.24007 Eigenvalues --- 0.24281 0.24341 0.24473 0.24761 0.25003 Eigenvalues --- 0.25256 0.25906 0.26194 0.27380 0.28379 Eigenvalues --- 0.29491 0.29954 0.31278 0.31964 0.32503 Eigenvalues --- 0.33232 0.33886 0.34486 0.35044 0.35125 Eigenvalues --- 0.35309 0.35369 0.35432 0.35471 0.35485 Eigenvalues --- 0.35548 0.35656 0.35783 0.35863 0.35991 Eigenvalues --- 0.36039 0.36234 0.36940 0.40892 0.42508 Eigenvalues --- 0.42773 0.43963 0.44778 0.46065 0.46630 Eigenvalues --- 0.47007 0.48278 0.48526 0.49691 0.50021 Eigenvalues --- 0.51162 0.51984 0.52088 0.53236 0.54037 Eigenvalues --- 0.54939 0.56309 0.57165 0.59555 0.60682 Eigenvalues --- 0.65057 0.67868 1.40022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-7.85276239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.71742481D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10300 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11432 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 -0.00000 0.00933 D2 3.12548 -0.00000 0.00000 -0.00000 -0.00000 3.12547 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13973 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95563 -0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 0.00000 -0.00000 -0.00000 0.00972 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02772 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18530 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97487 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92430 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03862 D40 -2.56382 -0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 0.00001 0.00001 2.45078 D42 -0.07442 -0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 -0.00000 -0.00000 -0.80856 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03503 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00001 0.00001 1.19643 D58 -2.07713 0.00000 0.00000 0.00001 0.00001 -2.07712 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56587 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09333 0.00000 0.00000 0.00003 0.00003 -0.09330 D76 3.02133 0.00000 0.00000 0.00003 0.00003 3.02136 D77 1.24514 0.00000 0.00000 0.00003 0.00003 1.24517 D78 -1.92338 0.00000 0.00000 0.00003 0.00003 -1.92335 D79 -2.68966 0.00000 0.00000 0.00003 0.00003 -2.68963 D80 0.42501 0.00000 0.00000 0.00002 0.00002 0.42503 D81 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D82 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14029 0.00000 0.00000 0.00001 0.00001 3.14029 D84 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00078 D85 -3.13927 0.00000 0.00000 0.00005 0.00005 -3.13923 D86 0.00231 0.00000 0.00000 0.00005 0.00005 0.00236 D87 0.00178 0.00000 0.00000 0.00005 0.00005 0.00183 D88 -3.13982 0.00000 0.00000 0.00005 0.00005 -3.13977 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14138 D90 0.00052 0.00000 0.00000 0.00001 0.00001 0.00053 D91 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14106 0.00000 0.00000 0.00001 0.00001 -3.14106 D93 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14098 D100 -0.00040 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000047 0.000004 NO Predicted change in Energy=-3.120021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728879 5.277911 7.316794 2 9 0 -1.125664 7.880393 3.771438 3 9 0 3.832404 9.717960 3.954484 4 8 0 3.138728 5.678169 4.877454 5 1 0 3.377136 5.429818 3.958288 6 7 0 5.322715 7.403081 0.970462 7 7 0 4.498288 5.999965 2.520832 8 7 0 4.998396 7.112406 3.111044 9 7 0 2.016003 7.547892 8.471431 10 7 0 -0.444639 9.372489 15.439458 11 6 0 4.713097 6.224590 1.238901 12 6 0 5.480123 7.934831 2.169644 13 6 0 4.933353 7.261362 4.555571 14 6 0 3.529283 6.988468 5.058567 15 6 0 2.380171 8.045006 4.919185 16 6 0 1.043556 7.521126 4.564385 17 6 0 0.089451 8.349218 4.105320 18 6 0 0.282184 9.779947 4.196247 19 6 0 1.557774 10.217378 4.183419 20 6 0 2.589080 9.396527 4.382498 21 6 0 3.037573 7.616443 6.290605 22 6 0 2.288317 6.928960 7.362209 23 6 0 1.086644 5.483332 8.893711 24 6 0 1.331624 6.744116 9.356562 25 6 0 0.942205 7.293458 10.668423 26 6 0 0.248528 6.521564 11.607226 27 6 0 -0.110298 7.050874 12.833856 28 6 0 0.222728 8.373326 13.143655 29 6 0 0.915502 9.154639 12.214976 30 6 0 1.269213 8.614620 10.990431 31 6 0 -0.146622 8.926251 14.413856 32 1 0 4.420000 5.514114 0.479312 33 1 0 5.925494 8.891602 2.398530 34 1 0 0.837029 6.467226 4.690646 35 1 0 -0.579534 10.399937 4.437376 36 1 0 3.644196 8.421666 6.691012 37 1 0 0.576008 4.668824 9.384844 38 1 0 -0.017207 5.494900 11.384336 39 1 0 -0.647465 6.444841 13.554013 40 1 0 1.173437 10.179536 12.455380 41 1 0 1.805756 9.213450 10.265601 42 1 0 5.276808 8.258725 4.810319 43 1 0 5.594745 6.525057 5.018697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243175 0.000000 3 F 5.953485 5.290803 0.000000 4 O 2.845744 4.925252 4.201543 0.000000 5 H 3.744247 5.129857 4.312243 0.981520 0.000000 6 N 7.596574 7.046622 4.060058 4.796843 4.075064 7 N 5.585002 6.060433 4.040079 2.739639 1.910060 8 N 5.634132 6.207256 2.976548 2.938639 2.485439 9 N 2.562897 5.663088 5.330227 4.203932 5.167918 10 N 9.352402 11.782735 12.260387 11.749232 12.726660 11 C 6.836852 6.576212 4.511501 4.002034 3.132335 12 C 6.901030 6.797436 3.013334 4.231653 3.727854 13 C 4.671946 6.140827 2.758309 2.414702 2.476512 14 C 3.356643 4.911290 2.959900 1.379209 1.913936 15 C 3.718807 3.692601 2.416279 2.485773 2.959133 16 C 3.616274 2.337382 3.602184 2.807890 3.191632 17 C 4.736477 1.344537 3.988220 4.126595 4.399248 18 C 5.665604 2.402249 3.558983 5.044648 5.344059 19 C 5.851978 3.582187 2.340037 4.856492 5.126547 20 C 5.129623 4.058494 1.353651 3.791211 4.066419 21 C 2.869577 4.873234 3.241233 2.400861 3.215017 22 C 1.743846 5.045208 4.666403 2.908898 3.875517 23 C 1.715030 6.072717 7.061673 4.514347 5.441287 24 C 2.543270 6.206690 6.654329 4.946138 5.920545 25 C 3.989324 7.224194 7.701197 6.400718 7.377530 26 C 4.705945 8.070588 9.034688 7.372544 8.335847 27 C 6.079799 9.156773 10.074796 8.703151 9.672938 28 C 6.767746 9.481539 9.963868 9.170442 10.148176 29 C 6.299428 8.779715 8.778461 8.418302 9.386523 30 C 4.984027 7.641229 7.569138 7.034651 8.002333 31 C 8.197327 10.738408 11.218641 10.596533 11.574143 32 H 7.351808 6.869626 5.485837 4.583909 3.632898 33 H 7.406730 7.254395 2.735851 4.923136 4.572845 34 H 3.017701 2.587305 4.481236 2.440354 2.839842 35 H 6.313079 2.662674 4.490376 6.026129 6.370780 36 H 3.734065 5.618581 3.033873 3.327351 4.060819 37 H 2.444776 6.687316 8.098561 5.282318 6.154099 38 H 4.431794 8.054531 9.373177 7.234157 8.165291 39 H 6.775813 9.898902 11.087538 9.497669 10.454933 40 H 7.123167 9.272689 8.918990 9.030483 9.980815 41 H 4.918317 7.248753 6.647709 6.580817 7.521124 42 H 5.268346 6.497235 2.224438 3.351889 3.512467 43 H 4.667070 6.968249 3.799082 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630795 6.149639 0.000000 10 N 15.700088 14.237182 13.664713 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339656 7.201553 14.603343 13 C 3.608974 2.433222 1.453643 4.891522 12.322282 14 C 4.483403 2.890711 2.442641 3.774998 11.368311 15 C 4.966190 3.797461 3.315753 3.605300 10.973509 16 C 5.589402 4.292459 4.233203 4.026335 11.131463 17 C 6.173294 5.240938 5.159072 4.839075 11.392762 18 C 6.439110 5.905151 5.525948 5.124977 11.274045 19 C 5.693693 5.403460 4.756965 5.071802 11.463940 20 C 4.805058 4.318276 3.555082 4.523852 11.465617 21 C 5.794076 4.354065 3.769415 2.409212 9.945401 22 C 7.091318 5.402401 5.044857 1.299078 8.870277 23 C 9.187361 7.247055 7.169024 2.303136 7.766413 24 C 9.310731 7.570253 7.251713 1.377638 6.860399 25 C 10.641961 8.983434 8.579011 2.458567 5.385952 26 C 11.818003 10.044655 9.751689 3.743064 4.826412 27 C 13.053038 11.344688 10.983425 4.878416 3.505829 28 C 13.233966 11.694342 11.182585 5.072164 2.591219 29 C 12.203711 10.805774 10.184415 4.219818 3.506384 30 C 10.876510 9.433846 8.845800 2.835659 4.827577 31 C 14.593098 13.098945 12.550489 6.472189 1.157498 32 H 2.150424 2.099996 3.132905 8.590077 16.197461 33 H 2.149049 3.226985 2.129020 7.346414 14.521558 34 H 5.902285 4.281500 4.497596 4.105138 11.208041 35 H 7.472428 6.986928 6.609109 5.580732 11.050776 36 H 6.048109 4.897398 4.045267 2.566006 9.703502 37 H 10.040379 8.016912 8.055381 3.346183 7.734631 38 H 11.857685 9.960246 9.809177 4.102893 5.626935 39 H 13.960911 12.182273 11.890205 5.843238 3.488146 40 H 12.523120 11.279126 10.552450 4.848434 3.489157 41 H 10.101784 8.806683 8.111413 2.457099 5.644321 42 H 3.934302 3.309055 2.068598 4.953976 12.122459 43 H 4.151281 2.777998 2.083207 5.076904 12.376360 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612099 1.516208 0.000000 15 C 4.722388 4.145096 2.695376 1.567213 0.000000 16 C 5.119119 5.058563 3.898471 2.589745 1.478807 17 C 5.840248 5.742639 4.984932 3.820048 2.449963 18 C 6.404643 5.876236 5.301487 4.368021 2.816773 19 C 5.879507 4.964890 4.502340 3.883116 2.436573 20 C 4.945183 3.923189 3.175611 2.672040 1.469111 21 C 5.501304 4.801015 2.594303 1.467668 1.580075 22 C 6.623488 6.177551 3.870908 2.617309 2.687445 23 C 8.502748 8.397951 6.064488 4.789598 4.902268 24 C 8.809125 8.383295 6.024077 4.833443 4.741527 25 C 10.211659 9.655740 7.300497 6.185182 5.973801 26 C 11.292596 10.882779 8.498278 7.339366 7.182943 27 C 12.585344 12.073095 9.696016 8.585195 8.356599 28 C 12.903629 12.176264 9.858074 8.844195 8.509069 29 C 11.978361 11.101009 8.854045 7.920754 7.523636 30 C 10.614373 9.797967 7.527592 6.552808 6.198283 31 C 14.300184 13.511621 11.214445 10.236635 9.864585 32 H 1.080583 3.137030 4.464561 4.892512 5.502617 33 H 3.150809 1.079886 2.880078 4.054570 4.431674 34 H 5.195895 5.483397 4.174778 2.766820 2.218763 35 H 7.461616 6.923785 6.344805 5.376465 3.812833 36 H 5.974546 4.904121 2.751061 2.175347 2.208846 37 H 9.267810 9.315378 7.002113 5.728809 5.881812 38 H 11.217757 11.003838 8.617451 7.404302 7.351778 39 H 13.433023 13.014272 10.619990 9.482266 9.289099 40 H 12.408875 11.374648 9.222781 8.393197 7.925065 41 H 9.943200 8.982225 6.796834 5.918978 5.502670 42 H 4.148554 2.668222 1.085169 2.174632 2.906550 43 H 3.892871 3.180834 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639133 3.742172 4.081575 3.659905 2.647776 22 C 3.118959 4.178453 4.709141 4.631640 3.880467 23 C 4.785135 5.668896 6.416714 6.694774 6.158039 24 C 4.863300 5.629821 6.078358 6.235070 5.775620 25 C 6.109123 6.701950 6.964719 7.140274 6.829930 26 C 7.157709 7.722967 8.095727 8.395599 8.120362 27 C 8.362815 8.826831 9.066983 9.361585 9.176829 28 C 8.660478 9.039350 9.057495 9.244929 9.132602 29 C 7.824085 8.191312 8.067969 8.126982 8.012932 30 C 6.522324 6.990495 6.963702 6.999108 6.783671 31 C 10.020128 10.327372 10.262173 10.451498 10.408331 32 H 5.667124 6.319763 7.009598 6.635769 5.801747 33 H 5.513841 6.104646 5.988981 4.901070 3.914427 34 H 1.081343 2.107931 3.395056 3.852323 3.427163 35 H 3.307280 2.182487 1.088617 2.160071 3.324147 36 H 3.478051 4.396278 4.401353 3.723676 2.718981 37 H 5.620592 6.454101 7.289132 7.668451 7.171269 38 H 7.193229 7.819372 8.373762 8.754174 8.428591 39 H 9.210394 9.666825 9.977723 10.339398 10.163875 40 H 8.327773 8.616762 8.316686 8.280971 8.233381 41 H 5.995730 6.453035 6.283252 6.169466 5.937846 42 H 4.304063 5.235827 5.257136 4.249770 2.949832 43 H 4.681012 5.871123 6.284429 5.534262 4.205248 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478225 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484392 1.398604 31 C 8.822805 7.722940 6.621679 5.702906 4.228454 32 H 6.332616 7.343034 9.050653 9.479269 10.912337 33 H 5.011423 6.459034 8.787385 8.609851 9.786642 34 H 2.953466 3.075172 4.323900 4.700220 6.035523 35 H 4.926029 5.369068 6.841642 6.419964 7.126840 36 H 1.084759 2.125343 4.475127 3.907342 4.938968 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931731 6.144069 5.894688 4.629233 3.402371 41 H 4.457398 3.725781 4.038933 2.673717 2.143445 42 H 2.760063 4.148674 6.475675 6.207000 7.351048 43 H 3.057451 4.072795 6.035221 6.085989 7.359074 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248396 13.644697 12.777353 11.402816 33 H 11.074525 12.194880 12.175707 11.024147 9.776421 34 H 6.941784 8.218878 8.686998 7.990237 6.669736 35 H 8.193547 9.051922 8.974969 8.017292 7.039016 36 H 6.269778 7.328700 7.303792 6.204611 4.915565 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631296 9.739454 9.746863 8.640173 7.374365 43 H 8.484737 9.690238 9.914111 8.977552 7.664079 31 32 33 34 35 31 C 0.000000 32 H 15.055505 0.000000 33 H 13.462534 4.166214 0.000000 34 H 10.077459 5.610832 6.084724 0.000000 35 H 10.094024 8.033236 6.981930 4.187722 0.000000 36 H 8.617843 6.902242 4.883703 3.962510 5.179993 37 H 6.628637 9.736493 9.759991 5.033675 7.658876 38 H 4.579181 11.773221 11.295927 6.817670 8.522667 39 H 2.673493 14.053230 13.177072 8.986852 9.937831 40 H 2.673744 13.256415 11.197367 8.613101 8.210351 41 H 4.593721 10.783822 8.886317 6.289698 6.408242 42 H 11.049303 5.198523 2.576441 4.789095 6.246649 43 H 11.269340 4.796671 3.546153 4.769363 7.312616 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633183 2.243273 0.000000 39 H 8.332285 4.693942 2.450941 0.000000 40 H 6.513271 6.336644 4.950816 4.297747 0.000000 41 H 4.096886 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477378 8.881611 10.716313 8.886738 43 H 3.193494 6.906270 8.548485 10.574651 9.391881 41 42 43 41 H 0.000000 42 H 6.536039 0.000000 43 H 7.008131 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200925 0.0637573 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3204331898 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000017 0.000019 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2753 1316. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1162 218. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001008 0.000000154 -0.000000510 2 9 0.000000571 0.000001942 -0.000000501 3 9 0.000001527 -0.000000096 0.000000602 4 8 -0.000000493 -0.000000007 -0.000000105 5 1 -0.000000416 0.000000065 -0.000000270 6 7 0.000000845 -0.000000233 0.000000599 7 7 0.000000006 -0.000000219 0.000000090 8 7 0.000000456 -0.000000460 0.000000380 9 7 -0.000000224 -0.000000235 -0.000000008 10 7 -0.000000666 -0.000000377 0.000000194 11 6 0.000000375 0.000000049 0.000000042 12 6 0.000000868 -0.000000399 0.000000480 13 6 0.000000272 -0.000000731 0.000000375 14 6 0.000000151 -0.000000147 0.000000113 15 6 0.000000296 0.000000069 0.000000143 16 6 0.000000412 0.000000877 -0.000000188 17 6 0.000000908 0.000001389 -0.000000117 18 6 0.000001281 0.000001282 0.000000103 19 6 0.000001390 0.000000836 0.000000365 20 6 0.000001090 0.000000174 0.000000522 21 6 0.000000034 -0.000000210 0.000000028 22 6 -0.000000349 -0.000000147 -0.000000103 23 6 -0.000001260 0.000000028 -0.000000530 24 6 -0.000000694 -0.000000091 -0.000000315 25 6 -0.000000731 -0.000000226 -0.000000254 26 6 -0.000001224 -0.000000091 -0.000000445 27 6 -0.000001176 -0.000000213 -0.000000498 28 6 -0.000000625 -0.000000298 -0.000000172 29 6 -0.000000172 -0.000000506 0.000000068 30 6 -0.000000204 -0.000000283 0.000000091 31 6 -0.000000587 -0.000000594 -0.000000424 32 1 0.000000166 0.000000244 0.000000002 33 1 0.000001256 -0.000000752 0.000000831 34 1 -0.000000098 0.000001051 -0.000000411 35 1 0.000001562 0.000001559 0.000000057 36 1 0.000000383 -0.000000577 0.000000389 37 1 -0.000001596 0.000000201 -0.000000786 38 1 -0.000001591 0.000000090 -0.000000736 39 1 -0.000001541 -0.000000064 -0.000000666 40 1 0.000000220 -0.000000616 0.000000333 41 1 0.000000148 -0.000000491 0.000000270 42 1 0.000000614 -0.000000905 0.000000614 43 1 -0.000000177 -0.000001044 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 0.000000307 RMS 0.000000047 Search for a local minimum. Step number 220 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -1.86D-11 DEPred=-3.12D-11 R= 5.98D-01 Trust test= 5.98D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00097 0.00219 0.00366 0.00446 0.01000 Eigenvalues --- 0.01212 0.01525 0.01587 0.01608 0.01824 Eigenvalues --- 0.01875 0.01967 0.01991 0.02052 0.02117 Eigenvalues --- 0.02141 0.02170 0.02189 0.02192 0.02218 Eigenvalues --- 0.02233 0.02241 0.02260 0.02316 0.02456 Eigenvalues --- 0.02465 0.02542 0.02591 0.02653 0.02885 Eigenvalues --- 0.03363 0.03896 0.04414 0.05360 0.05617 Eigenvalues --- 0.05824 0.05882 0.06641 0.06754 0.07516 Eigenvalues --- 0.07837 0.08622 0.09198 0.10171 0.12605 Eigenvalues --- 0.13133 0.14365 0.15827 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16044 0.16141 Eigenvalues --- 0.16761 0.17872 0.19760 0.20567 0.21287 Eigenvalues --- 0.22016 0.22522 0.22836 0.22915 0.24007 Eigenvalues --- 0.24281 0.24341 0.24473 0.24761 0.25003 Eigenvalues --- 0.25256 0.25906 0.26194 0.27380 0.28379 Eigenvalues --- 0.29491 0.29954 0.31278 0.31964 0.32503 Eigenvalues --- 0.33232 0.33886 0.34486 0.35044 0.35125 Eigenvalues --- 0.35309 0.35369 0.35432 0.35471 0.35485 Eigenvalues --- 0.35548 0.35656 0.35783 0.35863 0.35991 Eigenvalues --- 0.36039 0.36234 0.36940 0.40892 0.42508 Eigenvalues --- 0.42773 0.43963 0.44778 0.46065 0.46630 Eigenvalues --- 0.47007 0.48278 0.48526 0.49691 0.50021 Eigenvalues --- 0.51162 0.51984 0.52088 0.53236 0.54037 Eigenvalues --- 0.54939 0.56309 0.57165 0.59555 0.60682 Eigenvalues --- 0.65057 0.67868 1.40022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-3.65377005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.71742482D-04 Quartic linear search produced a step of -0.30300. Iteration 1 RMS(Cart)= 0.00001414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 0.00000 0.00000 0.00000 2.96160 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 -0.00000 0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 -0.00000 0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 0.00000 2.28035 A8 1.95493 0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 -0.00000 0.00000 2.08083 A30 2.10300 -0.00000 -0.00000 0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 -0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 0.00000 -0.00000 -0.00000 -0.00000 2.11432 A43 2.10717 -0.00000 0.00000 -0.00000 0.00000 2.10717 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 -0.00000 0.00000 2.14695 A47 1.93019 0.00000 -0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 -0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 -0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00933 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12547 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13973 -0.00000 0.00000 -0.00000 0.00000 3.13973 D5 -0.81310 -0.00000 -0.00000 0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00972 0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 0.00000 -0.00000 -3.02772 D22 1.18530 -0.00000 -0.00000 0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00000 -0.00000 2.25165 D24 0.09529 -0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97487 -0.00000 -0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 -0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 -0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 0.00000 -0.92431 D37 2.85794 -0.00000 0.00000 -0.00000 0.00000 2.85794 D38 1.54945 -0.00000 0.00000 -0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00000 0.00000 -0.00000 -0.03862 D40 -2.56382 0.00000 -0.00000 0.00000 -0.00000 -2.56382 D41 2.45078 0.00000 -0.00000 0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 -0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 -0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80856 -0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03503 0.00000 -0.00000 0.00000 -0.00000 0.03503 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19643 -0.00000 -0.00000 0.00000 -0.00000 1.19642 D58 -2.07712 -0.00000 -0.00000 0.00000 -0.00000 -2.07712 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 -0.00000 -0.00000 -0.00000 -2.56587 D61 2.31372 -0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13344 D64 -0.20372 -0.00000 -0.00000 0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 0.00000 -0.00000 0.00000 -0.00000 -2.84762 D68 0.47167 0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 0.00000 -0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 0.00000 -0.24084 D75 -0.09330 -0.00000 -0.00001 0.00000 -0.00001 -0.09331 D76 3.02136 -0.00000 -0.00001 0.00000 -0.00001 3.02135 D77 1.24517 -0.00000 -0.00001 0.00000 -0.00001 1.24516 D78 -1.92335 -0.00000 -0.00001 0.00000 -0.00001 -1.92336 D79 -2.68963 -0.00000 -0.00001 0.00000 -0.00001 -2.68964 D80 0.42503 -0.00000 -0.00001 0.00000 -0.00001 0.42503 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 -0.00000 0.00000 -0.00000 3.14029 D84 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D85 -3.13923 -0.00000 -0.00001 -0.00000 -0.00002 -3.13924 D86 0.00236 -0.00000 -0.00001 -0.00000 -0.00002 0.00235 D87 0.00183 -0.00000 -0.00002 -0.00000 -0.00002 0.00181 D88 -3.13977 -0.00000 -0.00002 -0.00000 -0.00002 -3.13979 D89 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D90 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00005 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14155 -0.00000 0.00000 -0.00000 0.00000 -3.14155 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14098 -0.00000 0.00000 -0.00000 0.00000 3.14098 D100 -0.00040 0.00000 0.00000 -0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000014 0.000004 NO Predicted change in Energy=-1.062513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728870 5.277915 7.316792 2 9 0 -1.125664 7.880376 3.771423 3 9 0 3.832396 9.717962 3.954483 4 8 0 3.138733 5.678170 4.877457 5 1 0 3.377142 5.429819 3.958292 6 7 0 5.322719 7.403084 0.970466 7 7 0 4.498295 5.999967 2.520836 8 7 0 4.998398 7.112410 3.111048 9 7 0 2.016001 7.547894 8.471431 10 7 0 -0.444621 9.372484 15.439467 11 6 0 4.713106 6.224591 1.238906 12 6 0 5.480124 7.934836 2.169647 13 6 0 4.933353 7.261369 4.555575 14 6 0 3.529283 6.988471 5.058568 15 6 0 2.380166 8.045004 4.919182 16 6 0 1.043555 7.521119 4.564379 17 6 0 0.089449 8.349206 4.105309 18 6 0 0.282175 9.779936 4.196234 19 6 0 1.557763 10.217372 4.183409 20 6 0 2.589072 9.396525 4.382494 21 6 0 3.037567 7.616446 6.290604 22 6 0 2.288312 6.928963 7.362209 23 6 0 1.086636 5.483336 8.893709 24 6 0 1.331620 6.744119 9.356562 25 6 0 0.942204 7.293459 10.668424 26 6 0 0.248510 6.521572 11.607220 27 6 0 -0.110312 7.050881 12.833852 28 6 0 0.222736 8.373324 13.143660 29 6 0 0.915528 9.154631 12.214989 30 6 0 1.269234 8.614614 10.990441 31 6 0 -0.146608 8.926248 14.413863 32 1 0 4.420012 5.514112 0.479317 33 1 0 5.925490 8.891609 2.398533 34 1 0 0.837031 6.467218 4.690641 35 1 0 -0.579546 10.399923 4.437358 36 1 0 3.644187 8.421672 6.691011 37 1 0 0.576000 4.668829 9.384842 38 1 0 -0.017242 5.494914 11.384322 39 1 0 -0.647492 6.444852 13.554003 40 1 0 1.173479 10.179523 12.455400 41 1 0 1.805790 9.213439 10.265618 42 1 0 5.276804 8.258733 4.810322 43 1 0 5.594746 6.525067 5.018703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243167 0.000000 3 F 5.953483 5.290803 0.000000 4 O 2.845746 4.925251 4.201543 0.000000 5 H 3.744248 5.129855 4.312243 0.981520 0.000000 6 N 7.596574 7.046617 4.060059 4.796843 4.075064 7 N 5.585003 6.060430 4.040081 2.739640 1.910061 8 N 5.634134 6.207254 2.976549 2.938639 2.485439 9 N 2.562897 5.663098 5.330226 4.203932 5.167918 10 N 9.352402 11.782760 12.260386 11.749231 12.726660 11 C 6.836853 6.576207 4.511502 4.002034 3.132335 12 C 6.901031 6.797432 3.013334 4.231653 3.727854 13 C 4.671950 6.140826 2.758309 2.414702 2.476512 14 C 3.356644 4.911289 2.959899 1.379209 1.913936 15 C 3.718803 3.692600 2.416279 2.485773 2.959132 16 C 3.616268 2.337382 3.602184 2.807890 3.191630 17 C 4.736471 1.344537 3.988220 4.126594 4.399246 18 C 5.665598 2.402249 3.558983 5.044647 5.344058 19 C 5.851974 3.582187 2.340037 4.856492 5.126547 20 C 5.129620 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873235 3.241232 2.400861 3.215016 22 C 1.743846 5.045211 4.666401 2.908898 3.875517 23 C 1.715031 6.072716 7.061671 4.514348 5.441289 24 C 2.543270 6.206697 6.654328 4.946138 5.920546 25 C 3.989323 7.224207 7.701196 6.400718 7.377530 26 C 4.705945 8.070589 9.034684 7.372545 8.335848 27 C 6.079798 9.156780 10.074793 8.703151 9.672939 28 C 6.767746 9.481561 9.963868 9.170441 10.148176 29 C 6.299428 8.779748 8.778463 8.418301 9.386523 30 C 4.984027 7.641260 7.569140 7.034650 8.002332 31 C 8.197327 10.738431 11.218641 10.596533 11.574143 32 H 7.351809 6.869621 5.485839 4.583910 3.632898 33 H 7.406732 7.254391 2.735852 4.923136 4.572845 34 H 3.017695 2.587305 4.481236 2.440354 2.839841 35 H 6.313073 2.662673 4.490376 6.026129 6.370779 36 H 3.734066 5.618582 3.033871 3.327351 4.060819 37 H 2.444776 6.687314 8.098559 5.282319 6.154101 38 H 4.431794 8.054517 9.373172 7.234159 8.165293 39 H 6.775813 9.898901 11.087534 9.497670 10.454934 40 H 7.123167 9.272733 8.918994 9.030482 9.980814 41 H 4.918317 7.248795 6.647713 6.580816 7.521123 42 H 5.268349 6.497234 2.224437 3.351889 3.512467 43 H 4.667076 6.968248 3.799082 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630795 6.149638 0.000000 10 N 15.700087 14.237181 13.664710 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339657 7.201552 14.603340 13 C 3.608974 2.433222 1.453643 4.891520 12.322277 14 C 4.483403 2.890711 2.442641 3.774998 11.368311 15 C 4.966190 3.797461 3.315753 3.605303 10.973514 16 C 5.589400 4.292458 4.233202 4.026342 11.131476 17 C 6.173290 5.240936 5.159070 4.839084 11.392781 18 C 6.439106 5.905150 5.525947 5.124986 11.274065 19 C 5.693691 5.403460 4.756965 5.071807 11.463952 20 C 4.805057 4.318276 3.555083 4.523854 11.465623 21 C 5.794076 4.354065 3.769415 2.409212 9.945401 22 C 7.091318 5.402402 5.044858 1.299078 8.870277 23 C 9.187361 7.247057 7.169026 2.303136 7.766413 24 C 9.310731 7.570253 7.251713 1.377638 6.860399 25 C 10.641960 8.983434 8.579011 2.458567 5.385952 26 C 11.818003 10.044656 9.751690 3.743064 4.826412 27 C 13.053038 11.344689 10.983425 4.878416 3.505829 28 C 13.233965 11.694341 11.182582 5.072164 2.591219 29 C 12.203710 10.805772 10.184411 4.219818 3.506383 30 C 10.876509 9.433845 8.845797 2.835659 4.827577 31 C 14.593097 13.098944 12.550487 6.472189 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197462 33 H 2.149049 3.226985 2.129020 7.346412 14.521554 34 H 5.902283 4.281499 4.497595 4.105144 11.208053 35 H 7.472424 6.986926 6.609108 5.580742 11.050803 36 H 6.048109 4.897398 4.045267 2.566004 9.703498 37 H 10.040380 8.016914 8.055383 3.346183 7.734631 38 H 11.857685 9.960248 9.809180 4.102893 5.626936 39 H 13.960910 12.182274 11.890206 5.843237 3.488146 40 H 12.523119 11.279124 10.552445 4.848434 3.489157 41 H 10.101783 8.806681 8.111408 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953974 12.122453 43 H 4.151281 2.777998 2.083207 5.076901 12.376351 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722388 4.145095 2.695376 1.567214 0.000000 16 C 5.119117 5.058561 3.898471 2.589745 1.478807 17 C 5.840245 5.742636 4.984931 3.820047 2.449963 18 C 6.404640 5.876233 5.301487 4.368021 2.816773 19 C 5.879506 4.964889 4.502340 3.883116 2.436574 20 C 4.945183 3.923189 3.175611 2.672040 1.469111 21 C 5.501304 4.801015 2.594303 1.467668 1.580075 22 C 6.623489 6.177551 3.870908 2.617309 2.687445 23 C 8.502749 8.397951 6.064489 4.789599 4.902267 24 C 8.809125 8.383295 6.024077 4.833444 4.741528 25 C 10.211660 9.655739 7.300495 6.185182 5.973804 26 C 11.292597 10.882779 8.498279 7.339366 7.182941 27 C 12.585344 12.073094 9.696016 8.585195 8.356599 28 C 12.903629 12.176262 9.858071 8.844194 8.509073 29 C 11.978361 11.101006 8.854038 7.920752 7.523645 30 C 10.614373 9.797964 7.527586 6.552807 6.198291 31 C 14.300184 13.511618 11.214440 10.236634 9.864590 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054569 4.431674 34 H 5.195893 5.483395 4.174778 2.766820 2.218762 35 H 7.461612 6.923782 6.344805 5.376466 3.812833 36 H 5.974546 4.904121 2.751061 2.175347 2.208846 37 H 9.267811 9.315379 7.002115 5.728810 5.881811 38 H 11.217758 11.003839 8.617455 7.404303 7.351772 39 H 13.433024 13.014272 10.619992 9.482266 9.289097 40 H 12.408875 11.374643 9.222771 8.393196 7.925076 41 H 9.943200 8.982221 6.796824 5.918976 5.502683 42 H 4.148554 2.668222 1.085169 2.174632 2.906551 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639133 3.742173 4.081576 3.659905 2.647776 22 C 3.118961 4.178455 4.709143 4.631641 3.880466 23 C 4.785134 5.668895 6.416712 6.694772 6.158037 24 C 4.863304 5.629827 6.078363 6.235073 5.775621 25 C 6.109130 6.701960 6.964729 7.140280 6.829932 26 C 7.157709 7.722966 8.095726 8.395596 8.120360 27 C 8.362817 8.826835 9.066986 9.361586 9.176828 28 C 8.660488 9.039366 9.057512 9.244939 9.132607 29 C 7.824103 8.191338 8.067997 8.127001 8.012942 30 C 6.522341 6.990521 6.963728 6.999126 6.783680 31 C 10.020140 10.327390 10.262192 10.451510 10.408336 32 H 5.667122 6.319759 7.009595 6.635768 5.801747 33 H 5.513839 6.104643 5.988979 4.901068 3.914426 34 H 1.081342 2.107931 3.395056 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478051 4.396279 4.401354 3.723676 2.718980 37 H 5.620590 6.454098 7.289129 7.668448 7.171266 38 H 7.193220 7.819360 8.373749 8.754164 8.428584 39 H 9.210392 9.666822 9.977720 10.339394 10.163872 40 H 8.327796 8.616797 8.316725 8.280998 8.233395 41 H 5.995754 6.453071 6.283290 6.169494 5.937861 42 H 4.304063 5.235827 5.257136 4.249770 2.949833 43 H 4.681012 5.871122 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478225 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484392 1.398604 31 C 8.822805 7.722940 6.621679 5.702906 4.228454 32 H 6.332616 7.343034 9.050653 9.479270 10.912338 33 H 5.011423 6.459034 8.787385 8.609850 9.786640 34 H 2.953467 3.075174 4.323899 4.700224 6.035530 35 H 4.926031 5.369071 6.841641 6.419971 7.126852 36 H 1.084759 2.125343 4.475127 3.907341 4.938967 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457398 3.725781 4.038933 2.673717 2.143445 42 H 2.760064 4.148675 6.475676 6.206999 7.351046 43 H 3.057451 4.072795 6.035224 6.085988 7.359071 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248397 13.644698 12.777354 11.402817 33 H 11.074525 12.194879 12.175704 11.024142 9.776417 34 H 6.941784 8.218881 8.687009 7.990254 6.669752 35 H 8.193546 9.051927 8.974990 8.017327 7.039049 36 H 6.269778 7.328699 7.303790 6.204607 4.915560 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631297 9.739454 9.746859 8.640165 7.374357 43 H 8.484739 9.690238 9.914104 8.977540 7.664067 31 32 33 34 35 31 C 0.000000 32 H 15.055506 0.000000 33 H 13.462531 4.166214 0.000000 34 H 10.077470 5.610830 6.084723 0.000000 35 H 10.094048 8.033232 6.981928 4.187722 0.000000 36 H 8.617840 6.902242 4.883703 3.962511 5.179995 37 H 6.628637 9.736494 9.759992 5.033673 7.658873 38 H 4.579181 11.773221 11.295929 6.817662 8.522652 39 H 2.673493 14.053230 13.177072 8.986851 9.937827 40 H 2.673744 13.256417 11.197361 8.613122 8.210400 41 H 4.593721 10.783824 8.886311 6.289721 6.408290 42 H 11.049298 5.198523 2.576441 4.789095 6.246650 43 H 11.269332 4.796671 3.546154 4.769363 7.312616 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633185 2.243273 0.000000 39 H 8.332286 4.693942 2.450941 0.000000 40 H 6.513265 6.336644 4.950816 4.297747 0.000000 41 H 4.096879 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477380 8.881616 10.716315 8.886727 43 H 3.193494 6.906273 8.548493 10.574654 9.391863 41 42 43 41 H 0.000000 42 H 6.536028 0.000000 43 H 7.008113 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200922 0.0637573 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3202830471 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000007 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3104 2922. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001011 0.000000156 -0.000000497 2 9 0.000000615 0.000001942 -0.000000464 3 9 0.000001303 -0.000000149 0.000000679 4 8 -0.000000466 -0.000000043 -0.000000194 5 1 -0.000000434 0.000000051 -0.000000207 6 7 0.000000851 -0.000000224 0.000000499 7 7 0.000000021 -0.000000164 0.000000077 8 7 0.000000425 -0.000000474 0.000000384 9 7 -0.000000244 -0.000000203 -0.000000081 10 7 -0.000000665 -0.000000443 0.000000044 11 6 0.000000353 0.000000037 0.000000119 12 6 0.000000891 -0.000000485 0.000000542 13 6 0.000000234 -0.000000705 0.000000390 14 6 0.000000069 -0.000000204 0.000000129 15 6 0.000000498 0.000000299 0.000000117 16 6 0.000000362 0.000000896 -0.000000200 17 6 0.000000742 0.000001340 -0.000000188 18 6 0.000001316 0.000001290 0.000000104 19 6 0.000001595 0.000000742 0.000000417 20 6 0.000001146 0.000000285 0.000000360 21 6 0.000000090 -0.000000236 0.000000137 22 6 -0.000000330 -0.000000160 -0.000000127 23 6 -0.000001174 0.000000031 -0.000000554 24 6 -0.000000751 -0.000000135 -0.000000283 25 6 -0.000000703 -0.000000195 -0.000000245 26 6 -0.000001212 -0.000000097 -0.000000442 27 6 -0.000001091 -0.000000036 -0.000000399 28 6 -0.000000692 -0.000000304 -0.000000072 29 6 -0.000000314 -0.000000530 0.000000180 30 6 -0.000000215 -0.000000327 0.000000084 31 6 -0.000000524 -0.000000595 -0.000000471 32 1 0.000000153 0.000000261 -0.000000018 33 1 0.000001260 -0.000000722 0.000000840 34 1 -0.000000118 0.000000957 -0.000000415 35 1 0.000001534 0.000001593 0.000000092 36 1 0.000000355 -0.000000563 0.000000384 37 1 -0.000001590 0.000000193 -0.000000783 38 1 -0.000001527 0.000000046 -0.000000724 39 1 -0.000001470 -0.000000085 -0.000000664 40 1 0.000000147 -0.000000619 0.000000281 41 1 0.000000102 -0.000000458 0.000000211 42 1 0.000000613 -0.000000896 0.000000616 43 1 -0.000000145 -0.000001067 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 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 0.000000255 RMS 0.000000058 Search for a local minimum. Step number 221 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -6.37D-12 DEPred=-1.06D-11 R= 5.99D-01 Trust test= 5.99D-01 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00097 0.00219 0.00366 0.00446 0.01000 Eigenvalues --- 0.01212 0.01525 0.01587 0.01608 0.01824 Eigenvalues --- 0.01875 0.01967 0.01991 0.02052 0.02117 Eigenvalues --- 0.02141 0.02170 0.02189 0.02192 0.02218 Eigenvalues --- 0.02233 0.02241 0.02260 0.02316 0.02456 Eigenvalues --- 0.02465 0.02542 0.02591 0.02653 0.02885 Eigenvalues --- 0.03363 0.03896 0.04414 0.05360 0.05617 Eigenvalues --- 0.05824 0.05882 0.06641 0.06754 0.07516 Eigenvalues --- 0.07837 0.08622 0.09198 0.10171 0.12605 Eigenvalues --- 0.13133 0.14365 0.15827 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16044 0.16141 Eigenvalues --- 0.16761 0.17872 0.19760 0.20567 0.21287 Eigenvalues --- 0.22016 0.22522 0.22836 0.22915 0.24007 Eigenvalues --- 0.24281 0.24341 0.24473 0.24761 0.25003 Eigenvalues --- 0.25256 0.25906 0.26194 0.27380 0.28379 Eigenvalues --- 0.29491 0.29954 0.31278 0.31964 0.32503 Eigenvalues --- 0.33232 0.33886 0.34486 0.35044 0.35125 Eigenvalues --- 0.35309 0.35369 0.35432 0.35471 0.35485 Eigenvalues --- 0.35548 0.35656 0.35783 0.35863 0.35991 Eigenvalues --- 0.36039 0.36234 0.36940 0.40892 0.42508 Eigenvalues --- 0.42773 0.43963 0.44778 0.46065 0.46630 Eigenvalues --- 0.47007 0.48278 0.48526 0.49691 0.50021 Eigenvalues --- 0.51162 0.51984 0.52088 0.53236 0.54037 Eigenvalues --- 0.54939 0.56309 0.57165 0.59555 0.60682 Eigenvalues --- 0.65057 0.67868 1.40022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-8.60316321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26719 0.73281 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 0.00000 -0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 0.00000 -0.00000 0.00000 0.00000 2.96160 R22 2.77349 0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 -0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 0.00000 1.99797 A10 2.15933 0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 -0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11432 A43 2.10717 0.00000 -0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 0.00000 2.02652 A46 2.14695 0.00000 -0.00000 0.00000 0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 -0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13973 0.00000 -0.00000 0.00000 -0.00000 3.13973 D5 -0.81310 -0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 0.00000 0.00000 -0.00000 -0.00000 -3.02772 D22 1.18529 0.00000 0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 0.00000 0.00000 -0.00000 -0.00000 2.25165 D24 0.09529 0.00000 0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 0.00000 0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12561 0.00000 0.00000 -0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 0.00000 0.00000 -0.92431 D37 2.85794 -0.00000 -0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 0.00000 -0.00000 -0.00000 -0.03862 D40 -2.56382 -0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 0.00000 0.00000 0.10018 D44 2.67303 0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 0.00000 0.00000 -2.36108 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 -0.00000 0.00000 0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 0.00000 0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03503 -0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07712 0.00000 0.00000 -0.00000 -0.00000 -2.07712 D59 -0.21352 0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 0.00000 0.00000 -0.00000 -0.00000 -2.56587 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D64 -0.20372 0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 0.00000 0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 0.00000 0.00000 2.69313 D73 2.76420 0.00000 -0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09331 0.00000 0.00001 -0.00001 -0.00001 -0.09332 D76 3.02135 0.00000 0.00001 -0.00001 -0.00001 3.02135 D77 1.24516 0.00000 0.00001 -0.00001 -0.00001 1.24516 D78 -1.92336 0.00000 0.00000 -0.00001 -0.00001 -1.92337 D79 -2.68964 0.00000 0.00001 -0.00001 -0.00001 -2.68964 D80 0.42503 0.00000 0.00000 -0.00001 -0.00001 0.42502 D81 0.00550 -0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14029 0.00000 0.00000 -0.00000 0.00000 3.14029 D84 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D85 -3.13924 0.00000 0.00001 -0.00000 0.00001 -3.13923 D86 0.00235 0.00000 0.00001 -0.00000 0.00001 0.00236 D87 0.00181 0.00000 0.00001 -0.00000 0.00001 0.00182 D88 -3.13979 0.00000 0.00001 -0.00000 0.00001 -3.13977 D89 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14138 D90 0.00053 0.00000 0.00000 -0.00000 0.00000 0.00053 D91 0.00021 -0.00000 0.00000 -0.00000 0.00000 0.00021 D92 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D93 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D94 0.00005 0.00000 -0.00000 0.00000 -0.00000 0.00005 D95 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D96 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14098 0.00000 -0.00000 0.00000 -0.00000 3.14098 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 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 0.000008 0.000004 NO Predicted change in Energy=-6.446312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728857 5.277919 7.316788 2 9 0 -1.125661 7.880377 3.771407 3 9 0 3.832398 9.717963 3.954488 4 8 0 3.138730 5.678171 4.877458 5 1 0 3.377141 5.429819 3.958294 6 7 0 5.322724 7.403083 0.970471 7 7 0 4.498297 5.999967 2.520840 8 7 0 4.998400 7.112410 3.111052 9 7 0 2.015998 7.547895 8.471432 10 7 0 -0.444609 9.372480 15.439474 11 6 0 4.713109 6.224590 1.238910 12 6 0 5.480127 7.934835 2.169652 13 6 0 4.933351 7.261368 4.555579 14 6 0 3.529280 6.988472 5.058570 15 6 0 2.380164 8.045005 4.919180 16 6 0 1.043554 7.521120 4.564372 17 6 0 0.089450 8.349207 4.105297 18 6 0 0.282176 9.779936 4.196222 19 6 0 1.557764 10.217373 4.183403 20 6 0 2.589072 9.396526 4.382492 21 6 0 3.037562 7.616448 6.290604 22 6 0 2.288305 6.928965 7.362207 23 6 0 1.086626 5.483339 8.893706 24 6 0 1.331616 6.744120 9.356562 25 6 0 0.942204 7.293459 10.668426 26 6 0 0.248518 6.521568 11.607225 27 6 0 -0.110300 7.050876 12.833859 28 6 0 0.222742 8.373322 13.143664 29 6 0 0.915525 9.154632 12.214989 30 6 0 1.269228 8.614616 10.990440 31 6 0 -0.146599 8.926244 14.413868 32 1 0 4.420016 5.514112 0.479320 33 1 0 5.925493 8.891608 2.398538 34 1 0 0.837029 6.467219 4.690634 35 1 0 -0.579547 10.399924 4.437341 36 1 0 3.644180 8.421674 6.691011 37 1 0 0.575987 4.668833 9.384838 38 1 0 -0.017228 5.494909 11.384330 39 1 0 -0.647473 6.444845 13.554013 40 1 0 1.173472 10.179525 12.455398 41 1 0 1.805777 9.213444 10.265613 42 1 0 5.276803 8.258732 4.810326 43 1 0 5.594743 6.525066 5.018709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243165 0.000000 3 F 5.953481 5.290803 0.000000 4 O 2.845746 4.925250 4.201544 0.000000 5 H 3.744248 5.129852 4.312244 0.981520 0.000000 6 N 7.596574 7.046611 4.060061 4.796843 4.075065 7 N 5.585004 6.060426 4.040082 2.739640 1.910061 8 N 5.634135 6.207251 2.976550 2.938640 2.485440 9 N 2.562897 5.663108 5.330224 4.203932 5.167917 10 N 9.352401 11.782783 12.260386 11.749230 12.726659 11 C 6.836852 6.576201 4.511504 4.002035 3.132335 12 C 6.901031 6.797427 3.013335 4.231653 3.727854 13 C 4.671951 6.140825 2.758308 2.414702 2.476512 14 C 3.356645 4.911289 2.959898 1.379209 1.913936 15 C 3.718802 3.692600 2.416279 2.485772 2.959131 16 C 3.616266 2.337382 3.602184 2.807890 3.191629 17 C 4.736468 1.344537 3.988220 4.126594 4.399244 18 C 5.665596 2.402249 3.558983 5.044647 5.344056 19 C 5.851972 3.582187 2.340037 4.856492 5.126546 20 C 5.129618 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873236 3.241230 2.400860 3.215016 22 C 1.743846 5.045215 4.666399 2.908898 3.875517 23 C 1.715031 6.072722 7.061670 4.514348 5.441288 24 C 2.543270 6.206709 6.654326 4.946137 5.920545 25 C 3.989323 7.224223 7.701195 6.400718 7.377530 26 C 4.705945 8.070612 9.034684 7.372544 8.335847 27 C 6.079799 9.156804 10.074793 8.703150 9.672938 28 C 6.767746 9.481581 9.963867 9.170440 10.148176 29 C 6.299428 8.779763 8.778461 8.418300 9.386522 30 C 4.984027 7.641272 7.569138 7.034649 8.002332 31 C 8.197327 10.738453 11.218640 10.596532 11.574142 32 H 7.351808 6.869613 5.485841 4.583910 3.632898 33 H 7.406732 7.254388 2.735852 4.923136 4.572846 34 H 3.017693 2.587305 4.481237 2.440354 2.839839 35 H 6.313071 2.662673 4.490376 6.026129 6.370777 36 H 3.734067 5.618582 3.033867 3.327350 4.060819 37 H 2.444776 6.687318 8.098558 5.282319 6.154100 38 H 4.431794 8.054543 9.373173 7.234158 8.165292 39 H 6.775813 9.898929 11.087535 9.497669 10.454933 40 H 7.123167 9.272744 8.918991 9.030481 9.980814 41 H 4.918317 7.248801 6.647710 6.580815 7.521122 42 H 5.268351 6.497235 2.224437 3.351889 3.512467 43 H 4.667078 6.968247 3.799081 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630795 6.149637 0.000000 10 N 15.700086 14.237179 13.664708 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339657 7.201551 14.603338 13 C 3.608974 2.433222 1.453643 4.891519 12.322274 14 C 4.483402 2.890711 2.442641 3.774998 11.368310 15 C 4.966188 3.797460 3.315753 3.605306 10.973519 16 C 5.589396 4.292456 4.233200 4.026348 11.131487 17 C 6.173285 5.240932 5.159068 4.839093 11.392799 18 C 6.439101 5.905146 5.525944 5.124994 11.274083 19 C 5.693687 5.403458 4.756964 5.071813 11.463964 20 C 4.805055 4.318276 3.555082 4.523857 11.465629 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247056 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251712 1.377638 6.860399 25 C 10.641960 8.983434 8.579009 2.458567 5.385952 26 C 11.818002 10.044655 9.751688 3.743064 4.826412 27 C 13.053037 11.344688 10.983422 4.878416 3.505829 28 C 13.233964 11.694340 11.182580 5.072164 2.591219 29 C 12.203709 10.805772 10.184410 4.219818 3.506383 30 C 10.876508 9.433844 8.845796 2.835659 4.827577 31 C 14.593096 13.098942 12.550484 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590077 16.197462 33 H 2.149049 3.226985 2.129020 7.346411 14.521551 34 H 5.902280 4.281496 4.497594 4.105150 11.208064 35 H 7.472418 6.986923 6.609105 5.580753 11.050826 36 H 6.048108 4.897398 4.045267 2.566002 9.703496 37 H 10.040379 8.016914 8.055383 3.346183 7.734631 38 H 11.857684 9.960247 9.809177 4.102893 5.626935 39 H 13.960910 12.182273 11.890204 5.843237 3.488146 40 H 12.523117 11.279123 10.552444 4.848434 3.489157 41 H 10.101782 8.806680 8.111407 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953972 12.122449 43 H 4.151282 2.777998 2.083207 5.076898 12.376344 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722386 4.145094 2.695377 1.567214 0.000000 16 C 5.119113 5.058559 3.898470 2.589745 1.478807 17 C 5.840240 5.742632 4.984930 3.820047 2.449962 18 C 6.404635 5.876230 5.301487 4.368021 2.816773 19 C 5.879503 4.964886 4.502340 3.883117 2.436574 20 C 4.945182 3.923187 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177551 3.870908 2.617309 2.687446 23 C 8.502749 8.397951 6.064489 4.789599 4.902268 24 C 8.809125 8.383294 6.024075 4.833443 4.741531 25 C 10.211659 9.655737 7.300492 6.185181 5.973808 26 C 11.292596 10.882777 8.498275 7.339366 7.182947 27 C 12.585344 12.073093 9.696012 8.585194 8.356605 28 C 12.903628 12.176260 9.858067 8.844193 8.509078 29 C 11.978360 11.101004 8.854036 7.920752 7.523648 30 C 10.614372 9.797963 7.527584 6.552806 6.198293 31 C 14.300183 13.511616 11.214436 10.236634 9.864595 32 H 1.080583 3.137030 4.464561 4.892512 5.502614 33 H 3.150809 1.079886 2.880078 4.054569 4.431673 34 H 5.195889 5.483393 4.174778 2.766821 2.218762 35 H 7.461607 6.923779 6.344805 5.376466 3.812834 36 H 5.974545 4.904121 2.751062 2.175347 2.208846 37 H 9.267811 9.315378 7.002115 5.728810 5.881811 38 H 11.217757 11.003838 8.617451 7.404303 7.351778 39 H 13.433024 13.014270 10.619987 9.482265 9.289103 40 H 12.408874 11.374642 9.222769 8.393195 7.925078 41 H 9.943199 8.982220 6.796824 5.918975 5.502683 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639134 3.742173 4.081577 3.659905 2.647775 22 C 3.118963 4.178458 4.709146 4.631642 3.880466 23 C 4.785137 5.668899 6.416716 6.694774 6.158037 24 C 4.863311 5.629836 6.078372 6.235078 5.775623 25 C 6.109139 6.701973 6.964742 7.140288 6.829936 26 C 7.157721 7.722984 8.095744 8.395608 8.120366 27 C 8.362830 8.826854 9.067005 9.361599 9.176834 28 C 8.660499 9.039382 9.057528 9.244950 9.132612 29 C 7.824110 8.191350 8.068009 8.127009 8.012945 30 C 6.522347 6.990530 6.963738 6.999131 6.783682 31 C 10.020151 10.327407 10.262209 10.451521 10.408341 32 H 5.667117 6.319753 7.009589 6.635765 5.801745 33 H 5.513837 6.104640 5.988976 4.901066 3.914425 34 H 1.081342 2.107931 3.395056 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478052 4.396279 4.401354 3.723675 2.718979 37 H 5.620592 6.454101 7.289132 7.668449 7.171266 38 H 7.193234 7.819380 8.373768 8.754177 8.428591 39 H 9.210406 9.666844 9.977742 10.339409 10.163879 40 H 8.327802 8.616806 8.316734 8.281004 8.233396 41 H 5.995757 6.453075 6.283294 6.169495 5.937860 42 H 4.304064 5.235827 5.257137 4.249771 2.949834 43 H 4.681011 5.871121 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478225 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332615 7.343033 9.050653 9.479269 10.912338 33 H 5.011423 6.459034 8.787385 8.609849 9.786638 34 H 2.953468 3.075177 4.323903 4.700231 6.035539 35 H 4.926032 5.369075 6.841646 6.419982 7.126868 36 H 1.084759 2.125343 4.475127 3.907340 4.938965 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725781 4.038934 2.673717 2.143445 42 H 2.760064 4.148675 6.475676 6.206997 7.351043 43 H 3.057452 4.072795 6.035223 6.085985 7.359066 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248397 13.644698 12.777354 11.402817 33 H 11.074522 12.194876 12.175702 11.024140 9.776416 34 H 6.941796 8.218893 8.687019 7.990261 6.669758 35 H 8.193568 9.051951 8.975012 8.017343 7.039062 36 H 6.269775 7.328696 7.303787 6.204605 4.915559 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631293 9.739449 9.746855 8.640163 7.374356 43 H 8.484732 9.690231 9.914099 8.977536 7.664064 31 32 33 34 35 31 C 0.000000 32 H 15.055506 0.000000 33 H 13.462528 4.166214 0.000000 34 H 10.077481 5.610826 6.084721 0.000000 35 H 10.094071 8.033226 6.981925 4.187721 0.000000 36 H 8.617838 6.902241 4.883702 3.962511 5.179996 37 H 6.628637 9.736494 9.759992 5.033676 7.658876 38 H 4.579181 11.773221 11.295927 6.817676 8.522677 39 H 2.673493 14.053231 13.177069 8.986865 9.937855 40 H 2.673744 13.256416 11.197360 8.613128 8.210413 41 H 4.593721 10.783823 8.886311 6.289723 6.408296 42 H 11.049293 5.198523 2.576442 4.789096 6.246651 43 H 11.269326 4.796671 3.546154 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633183 2.243273 0.000000 39 H 8.332283 4.693942 2.450941 0.000000 40 H 6.513263 6.336644 4.950816 4.297747 0.000000 41 H 4.096878 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477380 8.881611 10.716309 8.886726 43 H 3.193496 6.906273 8.548484 10.574645 9.391862 41 42 43 41 H 0.000000 42 H 6.536028 0.000000 43 H 7.008113 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200920 0.0637572 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3201291706 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000012 0.000008 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2502 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1177 245. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 0.000000113 -0.000000486 2 9 0.000000607 0.000001936 -0.000000461 3 9 0.000001276 -0.000000157 0.000000666 4 8 -0.000000464 -0.000000019 -0.000000199 5 1 -0.000000420 0.000000047 -0.000000202 6 7 0.000000850 -0.000000206 0.000000480 7 7 0.000000044 -0.000000165 0.000000070 8 7 0.000000401 -0.000000459 0.000000371 9 7 -0.000000288 -0.000000216 -0.000000083 10 7 -0.000000613 -0.000000512 -0.000000115 11 6 0.000000347 0.000000017 0.000000145 12 6 0.000000893 -0.000000502 0.000000562 13 6 0.000000239 -0.000000709 0.000000395 14 6 0.000000013 -0.000000249 0.000000089 15 6 0.000000556 0.000000348 0.000000138 16 6 0.000000326 0.000000905 -0.000000205 17 6 0.000000747 0.000001327 -0.000000184 18 6 0.000001328 0.000001302 0.000000102 19 6 0.000001595 0.000000705 0.000000402 20 6 0.000001160 0.000000321 0.000000364 21 6 0.000000104 -0.000000234 0.000000138 22 6 -0.000000328 -0.000000137 -0.000000088 23 6 -0.000001171 0.000000062 -0.000000557 24 6 -0.000000752 -0.000000120 -0.000000271 25 6 -0.000000716 -0.000000189 -0.000000246 26 6 -0.000001208 -0.000000076 -0.000000507 27 6 -0.000001186 -0.000000145 -0.000000474 28 6 -0.000000667 -0.000000352 -0.000000161 29 6 -0.000000167 -0.000000480 0.000000102 30 6 -0.000000195 -0.000000389 0.000000060 31 6 -0.000000640 -0.000000424 -0.000000080 32 1 0.000000161 0.000000262 -0.000000024 33 1 0.000001249 -0.000000711 0.000000838 34 1 -0.000000116 0.000000936 -0.000000415 35 1 0.000001531 0.000001599 0.000000101 36 1 0.000000381 -0.000000582 0.000000392 37 1 -0.000001595 0.000000196 -0.000000788 38 1 -0.000001593 0.000000077 -0.000000744 39 1 -0.000001546 -0.000000064 -0.000000668 40 1 0.000000209 -0.000000623 0.000000329 41 1 0.000000162 -0.000000480 0.000000252 42 1 0.000000607 -0.000000890 0.000000614 43 1 -0.000000135 -0.000001062 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 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 0.000000032 Search for a local minimum. Step number 222 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 2.59D-11 DEPred=-6.45D-12 R=-4.02D+00 Trust test=-4.02D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00097 0.00219 0.00366 0.00446 0.01000 Eigenvalues --- 0.01212 0.01525 0.01587 0.01608 0.01824 Eigenvalues --- 0.01875 0.01967 0.01991 0.02052 0.02117 Eigenvalues --- 0.02141 0.02170 0.02189 0.02192 0.02218 Eigenvalues --- 0.02233 0.02241 0.02260 0.02316 0.02456 Eigenvalues --- 0.02465 0.02542 0.02591 0.02653 0.02885 Eigenvalues --- 0.03363 0.03896 0.04414 0.05360 0.05617 Eigenvalues --- 0.05824 0.05882 0.06641 0.06754 0.07516 Eigenvalues --- 0.07837 0.08622 0.09198 0.10171 0.12605 Eigenvalues --- 0.13133 0.14365 0.15827 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16044 0.16141 Eigenvalues --- 0.16761 0.17872 0.19760 0.20567 0.21287 Eigenvalues --- 0.22016 0.22522 0.22836 0.22915 0.24007 Eigenvalues --- 0.24281 0.24341 0.24473 0.24761 0.25003 Eigenvalues --- 0.25256 0.25906 0.26194 0.27380 0.28379 Eigenvalues --- 0.29491 0.29954 0.31278 0.31964 0.32503 Eigenvalues --- 0.33232 0.33886 0.34486 0.35044 0.35125 Eigenvalues --- 0.35309 0.35369 0.35432 0.35471 0.35485 Eigenvalues --- 0.35548 0.35656 0.35783 0.35863 0.35991 Eigenvalues --- 0.36039 0.36234 0.36940 0.40892 0.42508 Eigenvalues --- 0.42773 0.43963 0.44778 0.46065 0.46630 Eigenvalues --- 0.47007 0.48278 0.48526 0.49691 0.50021 Eigenvalues --- 0.51162 0.51984 0.52088 0.53236 0.54037 Eigenvalues --- 0.54939 0.56309 0.57165 0.59555 0.60682 Eigenvalues --- 0.65057 0.67868 1.40022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.24346933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54132 0.45868 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 -0.00000 0.00000 -0.00000 2.49268 R11 2.53158 0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96160 0.00000 -0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 -0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 0.00000 0.00000 -0.00000 0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 -0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 0.00000 -0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 0.00000 -0.00000 -0.00000 0.00933 D2 3.12548 0.00000 0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 -0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02772 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 -0.00000 0.00000 0.00000 0.00000 1.18530 D23 2.25165 -0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 -0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 0.00000 0.00000 0.00000 -1.97487 D26 -0.00793 -0.00000 -0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 -0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 -0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03862 0.00000 0.00000 0.00000 0.00000 -0.03862 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00000 0.00000 2.45078 D42 -0.07442 0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03503 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07712 0.00000 0.00000 0.00000 0.00000 -2.07712 D59 -0.21352 -0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56587 -0.00000 0.00000 0.00000 0.00000 -2.56587 D61 2.31372 -0.00000 -0.00000 0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09332 -0.00000 0.00000 0.00001 0.00001 -0.09330 D76 3.02135 0.00000 0.00000 0.00001 0.00001 3.02136 D77 1.24516 -0.00000 0.00000 0.00001 0.00001 1.24517 D78 -1.92337 0.00000 0.00000 0.00001 0.00001 -1.92336 D79 -2.68964 -0.00000 0.00000 0.00001 0.00001 -2.68963 D80 0.42502 -0.00000 0.00000 0.00001 0.00001 0.42503 D81 0.00550 0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14029 0.00000 -0.00000 0.00000 0.00000 3.14029 D84 -0.00078 -0.00000 -0.00000 0.00000 0.00000 -0.00078 D85 -3.13923 -0.00000 -0.00000 0.00000 -0.00000 -3.13923 D86 0.00236 -0.00000 -0.00000 0.00000 -0.00000 0.00235 D87 0.00182 -0.00000 -0.00000 0.00000 -0.00000 0.00182 D88 -3.13977 -0.00000 -0.00000 0.00000 -0.00000 -3.13978 D89 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D90 0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00053 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D93 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00005 -0.00000 0.00000 -0.00000 0.00000 0.00005 D95 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D97 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14098 0.00000 0.00000 -0.00000 0.00000 3.14098 D100 -0.00040 0.00000 0.00000 -0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 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 0.000010 0.000004 NO Predicted change in Energy=-6.188030D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728876 5.277913 7.316793 2 9 0 -1.125664 7.880386 3.771431 3 9 0 3.832401 9.717961 3.954484 4 8 0 3.138730 5.678170 4.877456 5 1 0 3.377138 5.429819 3.958290 6 7 0 5.322716 7.403083 0.970464 7 7 0 4.498291 5.999966 2.520834 8 7 0 4.998397 7.112408 3.111046 9 7 0 2.016002 7.547893 8.471431 10 7 0 -0.444632 9.372487 15.439462 11 6 0 4.713101 6.224590 1.238903 12 6 0 5.480123 7.934833 2.169645 13 6 0 4.933353 7.261365 4.555573 14 6 0 3.529283 6.988470 5.058568 15 6 0 2.380169 8.045005 4.919184 16 6 0 1.043556 7.521123 4.564382 17 6 0 0.089450 8.349213 4.105314 18 6 0 0.282180 9.779942 4.196240 19 6 0 1.557769 10.217375 4.183414 20 6 0 2.589076 9.396526 4.382496 21 6 0 3.037570 7.616445 6.290605 22 6 0 2.288314 6.928962 7.362209 23 6 0 1.086642 5.483334 8.893710 24 6 0 1.331623 6.744118 9.356562 25 6 0 0.942205 7.293458 10.668424 26 6 0 0.248520 6.521567 11.607223 27 6 0 -0.110304 7.050877 12.833855 28 6 0 0.222731 8.373325 13.143657 29 6 0 0.915514 9.154635 12.214982 30 6 0 1.269222 8.614618 10.990436 31 6 0 -0.146616 8.926249 14.413859 32 1 0 4.420004 5.514113 0.479314 33 1 0 5.925492 8.891604 2.398532 34 1 0 0.837030 6.467223 4.690644 35 1 0 -0.579539 10.399931 4.437366 36 1 0 3.644191 8.421669 6.691011 37 1 0 0.576006 4.668826 9.384844 38 1 0 -0.017222 5.494906 11.384330 39 1 0 -0.647477 6.444846 13.554009 40 1 0 1.173455 10.179530 12.455389 41 1 0 1.805771 9.213445 10.265609 42 1 0 5.276807 8.258728 4.810320 43 1 0 5.594745 6.525061 5.018700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243173 0.000000 3 F 5.953484 5.290803 0.000000 4 O 2.845745 4.925251 4.201543 0.000000 5 H 3.744247 5.129856 4.312243 0.981520 0.000000 6 N 7.596574 7.046619 4.060059 4.796843 4.075064 7 N 5.585002 6.060431 4.040080 2.739639 1.910061 8 N 5.634132 6.207255 2.976548 2.938639 2.485439 9 N 2.562897 5.663093 5.330226 4.203932 5.167918 10 N 9.352401 11.782747 12.260386 11.749231 12.726659 11 C 6.836852 6.576208 4.511501 4.002034 3.132335 12 C 6.901030 6.797433 3.013334 4.231653 3.727854 13 C 4.671947 6.140826 2.758309 2.414702 2.476512 14 C 3.356643 4.911289 2.959899 1.379209 1.913936 15 C 3.718805 3.692600 2.416279 2.485773 2.959132 16 C 3.616272 2.337382 3.602184 2.807890 3.191631 17 C 4.736476 1.344537 3.988220 4.126594 4.399246 18 C 5.665603 2.402249 3.558983 5.044648 5.344058 19 C 5.851977 3.582187 2.340037 4.856492 5.126546 20 C 5.129622 4.058494 1.353651 3.791211 4.066419 21 C 2.869577 4.873235 3.241232 2.400861 3.215016 22 C 1.743846 5.045210 4.666402 2.908898 3.875517 23 C 1.715031 6.072718 7.061672 4.514347 5.441288 24 C 2.543270 6.206694 6.654328 4.946138 5.920545 25 C 3.989324 7.224201 7.701197 6.400718 7.377530 26 C 4.705945 8.070589 9.034686 7.372544 8.335847 27 C 6.079799 9.156777 10.074794 8.703151 9.672938 28 C 6.767746 9.481550 9.963868 9.170441 10.148176 29 C 6.299428 8.779731 8.778462 8.418301 9.386523 30 C 4.984027 7.641244 7.569139 7.034650 8.002332 31 C 8.197327 10.738419 11.218641 10.596532 11.574143 32 H 7.351808 6.869622 5.485838 4.583909 3.632898 33 H 7.406731 7.254393 2.735852 4.923136 4.572846 34 H 3.017699 2.587305 4.481236 2.440354 2.839842 35 H 6.313078 2.662673 4.490376 6.026129 6.370779 36 H 3.734065 5.618581 3.033871 3.327351 4.060819 37 H 2.444776 6.687317 8.098560 5.282318 6.154099 38 H 4.431794 8.054526 9.373174 7.234157 8.165292 39 H 6.775813 9.898902 11.087536 9.497669 10.454933 40 H 7.123167 9.272709 8.918992 9.030483 9.980815 41 H 4.918317 7.248773 6.647711 6.580817 7.521123 42 H 5.268347 6.497235 2.224437 3.351889 3.512467 43 H 4.667072 6.968248 3.799082 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630795 6.149639 0.000000 10 N 15.700087 14.237181 13.664712 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339657 7.201553 14.603342 13 C 3.608974 2.433222 1.453643 4.891521 12.322280 14 C 4.483403 2.890711 2.442641 3.774998 11.368311 15 C 4.966190 3.797461 3.315753 3.605301 10.973511 16 C 5.589400 4.292459 4.233202 4.026338 11.131469 17 C 6.173291 5.240936 5.159071 4.839079 11.392771 18 C 6.439107 5.905150 5.525947 5.124982 11.274055 19 C 5.693691 5.403460 4.756965 5.071805 11.463946 20 C 4.805057 4.318276 3.555082 4.523853 11.465620 21 C 5.794076 4.354065 3.769415 2.409212 9.945401 22 C 7.091318 5.402401 5.044857 1.299078 8.870277 23 C 9.187361 7.247055 7.169025 2.303136 7.766413 24 C 9.310731 7.570253 7.251713 1.377638 6.860399 25 C 10.641960 8.983434 8.579011 2.458567 5.385952 26 C 11.818003 10.044655 9.751690 3.743064 4.826412 27 C 13.053038 11.344688 10.983425 4.878416 3.505829 28 C 13.233966 11.694341 11.182584 5.072164 2.591219 29 C 12.203711 10.805773 10.184413 4.219818 3.506383 30 C 10.876509 9.433845 8.845799 2.835659 4.827576 31 C 14.593097 13.098944 12.550488 6.472189 1.157499 32 H 2.150424 2.099996 3.132905 8.590077 16.197461 33 H 2.149049 3.226985 2.129020 7.346413 14.521556 34 H 5.902284 4.281499 4.497596 4.105140 11.208046 35 H 7.472425 6.986926 6.609108 5.580738 11.050790 36 H 6.048109 4.897398 4.045267 2.566005 9.703500 37 H 10.040379 8.016913 8.055382 3.346183 7.734631 38 H 11.857685 9.960246 9.809178 4.102894 5.626935 39 H 13.960910 12.182273 11.890206 5.843238 3.488146 40 H 12.523119 11.279125 10.552448 4.848434 3.489157 41 H 10.101784 8.806682 8.111411 2.457099 5.644321 42 H 3.934302 3.309055 2.068598 4.953975 12.122457 43 H 4.151281 2.777998 2.083207 5.076903 12.376356 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722388 4.145096 2.695377 1.567214 0.000000 16 C 5.119118 5.058562 3.898471 2.589745 1.478807 17 C 5.840246 5.742637 4.984931 3.820048 2.449963 18 C 6.404641 5.876234 5.301487 4.368021 2.816773 19 C 5.879506 4.964889 4.502340 3.883116 2.436574 20 C 4.945183 3.923189 3.175611 2.672040 1.469110 21 C 5.501304 4.801015 2.594303 1.467668 1.580075 22 C 6.623488 6.177551 3.870908 2.617309 2.687445 23 C 8.502749 8.397951 6.064488 4.789598 4.902268 24 C 8.809125 8.383295 6.024077 4.833443 4.741527 25 C 10.211659 9.655739 7.300496 6.185182 5.973803 26 C 11.292596 10.882779 8.498278 7.339366 7.182942 27 C 12.585344 12.073095 9.696016 8.585195 8.356600 28 C 12.903629 12.176263 9.858073 8.844194 8.509071 29 C 11.978361 11.101007 8.854042 7.920753 7.523640 30 C 10.614373 9.797966 7.527589 6.552807 6.198287 31 C 14.300183 13.511619 11.214442 10.236635 9.864587 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054570 4.431674 34 H 5.195894 5.483396 4.174778 2.766820 2.218762 35 H 7.461613 6.923783 6.344805 5.376466 3.812833 36 H 5.974546 4.904121 2.751061 2.175347 2.208846 37 H 9.267810 9.315378 7.002113 5.728810 5.881812 38 H 11.217757 11.003839 8.617453 7.404303 7.351775 39 H 13.433023 13.014272 10.619991 9.482266 9.289098 40 H 12.408875 11.374646 9.222776 8.393197 7.925070 41 H 9.943200 8.982223 6.796830 5.918977 5.502676 42 H 4.148554 2.668222 1.085169 2.174632 2.906551 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639133 3.742172 4.081576 3.659905 2.647776 22 C 3.118960 4.178454 4.709142 4.631641 3.880466 23 C 4.785136 5.668897 6.416715 6.694774 6.158038 24 C 4.863302 5.629825 6.078362 6.235072 5.775621 25 C 6.109126 6.701956 6.964725 7.140277 6.829931 26 C 7.157709 7.722968 8.095728 8.395599 8.120362 27 C 8.362816 8.826834 9.066985 9.361587 9.176828 28 C 8.660482 9.039357 9.057504 9.244934 9.132605 29 C 7.824093 8.191324 8.067983 8.126992 8.012937 30 C 6.522332 6.990507 6.963715 6.999117 6.783676 31 C 10.020133 10.327380 10.262182 10.451504 10.408333 32 H 5.667122 6.319760 7.009595 6.635768 5.801746 33 H 5.513840 6.104644 5.988980 4.901069 3.914427 34 H 1.081342 2.107931 3.395056 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478051 4.396278 4.401353 3.723676 2.718980 37 H 5.620592 6.454101 7.289133 7.668451 7.171268 38 H 7.193225 7.819368 8.373757 8.754171 8.428588 39 H 9.210393 9.666825 9.977723 10.339397 10.163874 40 H 8.327784 8.616778 8.316705 8.280984 8.233387 41 H 5.995741 6.453052 6.283270 6.169479 5.937853 42 H 4.304063 5.235827 5.257136 4.249770 2.949833 43 H 4.681012 5.871122 6.284429 5.534263 4.205248 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478225 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484393 1.398604 31 C 8.822805 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343033 9.050653 9.479269 10.912337 33 H 5.011423 6.459034 8.787385 8.609851 9.786641 34 H 2.953466 3.075173 4.323900 4.700222 6.035526 35 H 4.926030 5.369070 6.841644 6.419969 7.126847 36 H 1.084759 2.125343 4.475127 3.907341 4.938968 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931731 6.144069 5.894688 4.629233 3.402371 41 H 4.457398 3.725781 4.038934 2.673717 2.143445 42 H 2.760064 4.148674 6.475675 6.206999 7.351047 43 H 3.057451 4.072795 6.035221 6.085988 7.359072 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248396 13.644697 12.777353 11.402817 33 H 11.074525 12.194879 12.175706 11.024145 9.776420 34 H 6.941784 8.218879 8.687003 7.990244 6.669743 35 H 8.193548 9.051926 8.974980 8.017310 7.039033 36 H 6.269778 7.328699 7.303791 6.204609 4.915563 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631297 9.739454 9.746861 8.640170 7.374362 43 H 8.484738 9.690238 9.914108 8.977547 7.664073 31 32 33 34 35 31 C 0.000000 32 H 15.055505 0.000000 33 H 13.462533 4.166214 0.000000 34 H 10.077463 5.610831 6.084724 0.000000 35 H 10.094036 8.033232 6.981929 4.187722 0.000000 36 H 8.617842 6.902242 4.883703 3.962510 5.179994 37 H 6.628637 9.736493 9.759991 5.033674 7.658877 38 H 4.579181 11.773220 11.295928 6.817666 8.522662 39 H 2.673493 14.053229 13.177072 8.986851 9.937831 40 H 2.673744 13.256416 11.197365 8.613110 8.210375 41 H 4.593721 10.783823 8.886315 6.289708 6.408265 42 H 11.049301 5.198523 2.576442 4.789096 6.246650 43 H 11.269336 4.796672 3.546154 4.769363 7.312616 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633184 2.243273 0.000000 39 H 8.332285 4.693942 2.450941 0.000000 40 H 6.513268 6.336644 4.950816 4.297747 0.000000 41 H 4.096883 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477379 8.881613 10.716314 8.886734 43 H 3.193494 6.906270 8.548488 10.574652 9.391873 41 42 43 41 H 0.000000 42 H 6.536034 0.000000 43 H 7.008123 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200924 0.0637573 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3203790967 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000009 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2609 624. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2460 2395. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001060 0.000000142 -0.000000515 2 9 0.000000601 0.000001920 -0.000000501 3 9 0.000001381 -0.000000127 0.000000674 4 8 -0.000000463 -0.000000022 -0.000000177 5 1 -0.000000421 0.000000052 -0.000000216 6 7 0.000000865 -0.000000223 0.000000510 7 7 0.000000036 -0.000000183 0.000000073 8 7 0.000000421 -0.000000459 0.000000371 9 7 -0.000000183 -0.000000243 -0.000000008 10 7 -0.000000606 -0.000000471 0.000000013 11 6 0.000000364 0.000000015 0.000000125 12 6 0.000000867 -0.000000454 0.000000533 13 6 0.000000221 -0.000000715 0.000000376 14 6 0.000000084 -0.000000181 0.000000134 15 6 0.000000436 0.000000226 0.000000117 16 6 0.000000348 0.000000905 -0.000000178 17 6 0.000000813 0.000001400 -0.000000163 18 6 0.000001318 0.000001247 0.000000086 19 6 0.000001478 0.000000782 0.000000372 20 6 0.000001149 0.000000253 0.000000464 21 6 0.000000084 -0.000000238 0.000000115 22 6 -0.000000345 -0.000000145 -0.000000115 23 6 -0.000001219 0.000000071 -0.000000570 24 6 -0.000000732 -0.000000109 -0.000000281 25 6 -0.000000722 -0.000000191 -0.000000258 26 6 -0.000001209 -0.000000088 -0.000000489 27 6 -0.000001158 -0.000000133 -0.000000454 28 6 -0.000000657 -0.000000325 -0.000000114 29 6 -0.000000189 -0.000000497 0.000000121 30 6 -0.000000220 -0.000000358 0.000000054 31 6 -0.000000621 -0.000000503 -0.000000274 32 1 0.000000172 0.000000249 -0.000000016 33 1 0.000001248 -0.000000719 0.000000842 34 1 -0.000000109 0.000000970 -0.000000418 35 1 0.000001552 0.000001580 0.000000058 36 1 0.000000368 -0.000000572 0.000000384 37 1 -0.000001604 0.000000199 -0.000000790 38 1 -0.000001586 0.000000077 -0.000000743 39 1 -0.000001524 -0.000000071 -0.000000667 40 1 0.000000211 -0.000000627 0.000000322 41 1 0.000000144 -0.000000479 0.000000244 42 1 0.000000612 -0.000000891 0.000000615 43 1 -0.000000148 -0.000001062 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 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 0.000000178 RMS 0.000000043 Search for a local minimum. Step number 223 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 Trust test= 0.00D+00 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00097 0.00219 0.00366 0.00446 0.01000 Eigenvalues --- 0.01212 0.01525 0.01587 0.01608 0.01824 Eigenvalues --- 0.01875 0.01967 0.01991 0.02052 0.02117 Eigenvalues --- 0.02141 0.02170 0.02189 0.02192 0.02218 Eigenvalues --- 0.02233 0.02241 0.02260 0.02316 0.02456 Eigenvalues --- 0.02465 0.02542 0.02591 0.02653 0.02885 Eigenvalues --- 0.03363 0.03896 0.04414 0.05360 0.05617 Eigenvalues --- 0.05824 0.05882 0.06641 0.06754 0.07516 Eigenvalues --- 0.07837 0.08622 0.09198 0.10171 0.12605 Eigenvalues --- 0.13133 0.14365 0.15827 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16044 0.16141 Eigenvalues --- 0.16761 0.17872 0.19760 0.20567 0.21287 Eigenvalues --- 0.22016 0.22522 0.22836 0.22915 0.24007 Eigenvalues --- 0.24281 0.24341 0.24473 0.24761 0.25003 Eigenvalues --- 0.25256 0.25906 0.26194 0.27380 0.28379 Eigenvalues --- 0.29491 0.29954 0.31278 0.31964 0.32503 Eigenvalues --- 0.33232 0.33886 0.34486 0.35044 0.35125 Eigenvalues --- 0.35309 0.35369 0.35432 0.35471 0.35485 Eigenvalues --- 0.35548 0.35656 0.35783 0.35863 0.35991 Eigenvalues --- 0.36039 0.36234 0.36940 0.40892 0.42508 Eigenvalues --- 0.42773 0.43963 0.44778 0.46065 0.46630 Eigenvalues --- 0.47007 0.48278 0.48526 0.49691 0.50021 Eigenvalues --- 0.51162 0.51984 0.52088 0.53236 0.54037 Eigenvalues --- 0.54939 0.56309 0.57165 0.59555 0.60682 Eigenvalues --- 0.65057 0.67868 1.40022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-5.04734255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83788 0.16212 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11431 A43 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00933 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 -0.00000 -0.00000 -0.00000 2.95563 D8 -0.00823 0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12967 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00000 -3.02772 D22 1.18530 -0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97487 -0.00000 -0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 0.00000 -0.00000 -0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54577 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85795 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45078 -0.00000 -0.00000 -0.00001 -0.00001 2.45077 D42 -0.07442 0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03503 -0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00001 -0.00001 1.19642 D58 -2.07712 -0.00000 -0.00000 -0.00000 -0.00001 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 -0.00000 0.00000 0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09330 -0.00000 -0.00000 -0.00003 -0.00003 -0.09333 D76 3.02136 -0.00000 -0.00000 -0.00003 -0.00003 3.02133 D77 1.24517 -0.00000 -0.00000 -0.00003 -0.00003 1.24514 D78 -1.92336 -0.00000 -0.00000 -0.00002 -0.00002 -1.92338 D79 -2.68963 -0.00000 -0.00000 -0.00002 -0.00003 -2.68966 D80 0.42503 -0.00000 -0.00000 -0.00002 -0.00002 0.42501 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14029 D84 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13923 -0.00000 0.00000 -0.00002 -0.00002 -3.13925 D86 0.00235 -0.00000 0.00000 -0.00002 -0.00002 0.00233 D87 0.00182 -0.00000 0.00000 -0.00002 -0.00002 0.00180 D88 -3.13978 -0.00000 0.00000 -0.00002 -0.00002 -3.13980 D89 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00005 0.00000 -0.00000 0.00000 0.00000 0.00005 D95 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D96 -3.14155 -0.00000 -0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14098 -0.00000 -0.00000 0.00000 0.00000 3.14098 D100 -0.00040 -0.00000 -0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000034 0.000004 NO Predicted change in Energy=-1.792942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728837 5.277929 7.316782 2 9 0 -1.125660 7.880349 3.771373 3 9 0 3.832386 9.717968 3.954487 4 8 0 3.138735 5.678174 4.877465 5 1 0 3.377151 5.429820 3.958302 6 7 0 5.322734 7.403086 0.970480 7 7 0 4.498311 5.999968 2.520851 8 7 0 4.998405 7.112417 3.111061 9 7 0 2.015991 7.547900 8.471432 10 7 0 -0.444572 9.372469 15.439494 11 6 0 4.713127 6.224589 1.238921 12 6 0 5.480128 7.934843 2.169660 13 6 0 4.933349 7.261380 4.555587 14 6 0 3.529277 6.988478 5.058572 15 6 0 2.380155 8.045003 4.919172 16 6 0 1.043551 7.521109 4.564357 17 6 0 0.089445 8.349188 4.105271 18 6 0 0.282161 9.779919 4.196191 19 6 0 1.557747 10.217364 4.183381 20 6 0 2.589058 9.396524 4.382482 21 6 0 3.037548 7.616456 6.290601 22 6 0 2.288292 6.928972 7.362205 23 6 0 1.086610 5.483348 8.893702 24 6 0 1.331606 6.744126 9.356561 25 6 0 0.942202 7.293462 10.668429 26 6 0 0.248492 6.521580 11.607217 27 6 0 -0.110317 7.050885 12.833855 28 6 0 0.222760 8.373317 13.143676 29 6 0 0.915568 9.154619 12.215012 30 6 0 1.269261 8.614607 10.990459 31 6 0 -0.146570 8.926236 14.413885 32 1 0 4.420041 5.514106 0.479333 33 1 0 5.925488 8.891619 2.398545 34 1 0 0.837031 6.467207 4.690621 35 1 0 -0.579568 10.399902 4.437300 36 1 0 3.644159 8.421688 6.691008 37 1 0 0.575970 4.668841 9.384834 38 1 0 -0.017284 5.494931 11.384308 39 1 0 -0.647510 6.444860 13.554000 40 1 0 1.173542 10.179502 12.455433 41 1 0 1.805829 9.213427 10.265640 42 1 0 5.276794 8.258747 4.810333 43 1 0 5.594742 6.525083 5.018723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243154 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129848 4.312245 0.981520 0.000000 6 N 7.596574 7.046600 4.060063 4.796843 4.075064 7 N 5.585006 6.060420 4.040085 2.739640 1.910062 8 N 5.634137 6.207246 2.976552 2.938640 2.485440 9 N 2.562897 5.663131 5.330223 4.203930 5.167917 10 N 9.352401 11.782841 12.260388 11.749228 12.726657 11 C 6.836852 6.576191 4.511507 4.002035 3.132335 12 C 6.901032 6.797419 3.013337 4.231653 3.727854 13 C 4.671956 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911289 2.959897 1.379209 1.913936 15 C 3.718796 3.692600 2.416279 2.485772 2.959131 16 C 3.616257 2.337382 3.602184 2.807889 3.191626 17 C 4.736458 1.344537 3.988221 4.126593 4.399240 18 C 5.665586 2.402249 3.558983 5.044647 5.344054 19 C 5.851964 3.582187 2.340037 4.856492 5.126545 20 C 5.129612 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873238 3.241226 2.400860 3.215016 22 C 1.743845 5.045222 4.666397 2.908897 3.875516 23 C 1.715031 6.072727 7.061667 4.514348 5.441288 24 C 2.543270 6.206729 6.654324 4.946137 5.920545 25 C 3.989323 7.224256 7.701194 6.400717 7.377529 26 C 4.705945 8.070625 9.034681 7.372544 8.335847 27 C 6.079798 9.156829 10.074790 8.703150 9.672937 28 C 6.767746 9.481630 9.963868 9.170439 10.148174 29 C 6.299427 8.779830 8.778465 8.418298 9.386521 30 C 4.984027 7.641334 7.569142 7.034647 8.002330 31 C 8.197326 10.738508 11.218642 10.596529 11.574141 32 H 7.351807 6.869603 5.485845 4.583910 3.632898 33 H 7.406733 7.254379 2.735852 4.923136 4.572845 34 H 3.017684 2.587305 4.481237 2.440353 2.839836 35 H 6.313061 2.662672 4.490376 6.026129 6.370774 36 H 3.734069 5.618585 3.033862 3.327350 4.060818 37 H 2.444776 6.687322 8.098555 5.282319 6.154101 38 H 4.431794 8.054533 9.373166 7.234159 8.165292 39 H 6.775813 9.898942 11.087531 9.497669 10.454933 40 H 7.123167 9.272828 8.918999 9.030478 9.980812 41 H 4.918317 7.248878 6.647717 6.580812 7.521120 42 H 5.268355 6.497234 2.224435 3.351889 3.512468 43 H 4.667086 6.968245 3.799080 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198768 6.630794 6.149635 0.000000 10 N 15.700084 14.237176 13.664702 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831661 15.432669 12 C 1.321201 2.197963 1.339657 7.201549 14.603333 13 C 3.608974 2.433222 1.453643 4.891515 12.322262 14 C 4.483401 2.890711 2.442641 3.774997 11.368307 15 C 4.966186 3.797460 3.315752 3.605312 10.973532 16 C 5.589390 4.292453 4.233198 4.026362 11.131516 17 C 6.173276 5.240928 5.159064 4.839112 11.392843 18 C 6.439093 5.905143 5.525941 5.125013 11.274130 19 C 5.693682 5.403457 4.756962 5.071825 11.463996 20 C 4.805053 4.318276 3.555082 4.523862 11.465644 21 C 5.794074 4.354065 3.769415 2.409212 9.945399 22 C 7.091316 5.402402 5.044857 1.299078 8.870277 23 C 9.187360 7.247057 7.169026 2.303136 7.766413 24 C 9.310729 7.570253 7.251711 1.377638 6.860398 25 C 10.641958 8.983433 8.579006 2.458567 5.385952 26 C 11.818001 10.044655 9.751688 3.743064 4.826412 27 C 13.053036 11.344687 10.983421 4.878416 3.505829 28 C 13.233963 11.694338 11.182576 5.072164 2.591219 29 C 12.203707 10.805769 10.184403 4.219818 3.506383 30 C 10.876506 9.433841 8.845789 2.835659 4.827576 31 C 14.593094 13.098940 12.550479 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590077 16.197464 33 H 2.149049 3.226985 2.129020 7.346408 14.521544 34 H 5.902275 4.281494 4.497592 4.105164 11.208091 35 H 7.472410 6.986920 6.609103 5.580775 11.050887 36 H 6.048107 4.897399 4.045268 2.565998 9.703489 37 H 10.040379 8.016915 8.055384 3.346183 7.734631 38 H 11.857684 9.960248 9.809180 4.102894 5.626935 39 H 13.960909 12.182273 11.890204 5.843237 3.488146 40 H 12.523115 11.279119 10.552434 4.848434 3.489157 41 H 10.101780 8.806676 8.111398 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953968 12.122437 43 H 4.151283 2.777997 2.083207 5.076891 12.376324 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722385 4.145092 2.695377 1.567214 0.000000 16 C 5.119109 5.058554 3.898470 2.589745 1.478807 17 C 5.840233 5.742625 4.984929 3.820047 2.449962 18 C 6.404629 5.876223 5.301486 4.368021 2.816774 19 C 5.879500 4.964882 4.502340 3.883117 2.436574 20 C 4.945181 3.923185 3.175611 2.672040 1.469110 21 C 5.501303 4.801013 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870907 2.617309 2.687447 23 C 8.502749 8.397951 6.064490 4.789599 4.902267 24 C 8.809125 8.383292 6.024073 4.833443 4.741535 25 C 10.211659 9.655735 7.300487 6.185180 5.973815 26 C 11.292596 10.882776 8.498275 7.339366 7.182948 27 C 12.585343 12.073090 9.696009 8.585194 8.356609 28 C 12.903628 12.176256 9.858058 8.844192 8.509089 29 C 11.978360 11.100998 8.854022 7.920749 7.523665 30 C 10.614372 9.797958 7.527571 6.552804 6.198310 31 C 14.300183 13.511611 11.214426 10.236631 9.864607 32 H 1.080583 3.137030 4.464560 4.892512 5.502613 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195885 5.483389 4.174777 2.766821 2.218762 35 H 7.461600 6.923772 6.344806 5.376467 3.812834 36 H 5.974545 4.904120 2.751063 2.175347 2.208846 37 H 9.267811 9.315379 7.002117 5.728811 5.881810 38 H 11.217757 11.003839 8.617456 7.404304 7.351773 39 H 13.433023 13.014269 10.619987 9.482265 9.289104 40 H 12.408874 11.374634 9.222752 8.393192 7.925101 41 H 9.943199 8.982213 6.796806 5.918972 5.502707 42 H 4.148554 2.668222 1.085169 2.174632 2.906554 43 H 3.892871 3.180836 1.092735 2.117184 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639135 3.742175 4.081579 3.659906 2.647774 22 C 3.118968 4.178464 4.709151 4.631645 3.880466 23 C 4.785139 5.668902 6.416718 6.694774 6.158036 24 C 4.863322 5.629852 6.078387 6.235087 5.775626 25 C 6.109156 6.701999 6.964767 7.140304 6.829943 26 C 7.157727 7.722994 8.095752 8.395612 8.120366 27 C 8.362842 8.826872 9.067023 9.361609 9.176838 28 C 8.660524 9.039420 9.057568 9.244976 9.132625 29 C 7.824146 8.191404 8.068066 8.127049 8.012965 30 C 6.522382 6.990581 6.963791 6.999169 6.783702 31 C 10.020178 10.327449 10.262253 10.451551 10.408356 32 H 5.667113 6.319746 7.009583 6.635762 5.801745 33 H 5.513833 6.104633 5.988969 4.901061 3.914422 34 H 1.081342 2.107931 3.395055 3.852324 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396281 4.401356 3.723676 2.718977 37 H 5.620593 6.454103 7.289133 7.668449 7.171264 38 H 7.193226 7.819371 8.373758 8.754168 8.428583 39 H 9.210411 9.666853 9.977750 10.339412 10.163879 40 H 8.327847 8.616874 8.316808 8.281056 8.233424 41 H 5.995802 6.453141 6.283366 6.169547 5.937889 42 H 4.304064 5.235827 5.257138 4.249772 2.949834 43 H 4.681011 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484393 1.398604 31 C 8.822803 7.722940 6.621678 5.702905 4.228453 32 H 6.332614 7.343033 9.050653 9.479270 10.912339 33 H 5.011421 6.459032 8.787384 8.609847 9.786635 34 H 2.953469 3.075182 4.323905 4.700243 6.035556 35 H 4.926035 5.369081 6.841649 6.420000 7.126900 36 H 1.084759 2.125342 4.475127 3.907337 4.938961 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228562 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725781 4.038933 2.673717 2.143445 42 H 2.760065 4.148674 6.475677 6.206994 7.351037 43 H 3.057452 4.072794 6.035225 6.085980 7.359056 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452618 3.717733 32 H 11.926719 13.248398 13.644700 12.777356 11.402819 33 H 11.074521 12.194873 12.175696 11.024132 9.776409 34 H 6.941803 8.218905 8.687043 7.990294 6.669790 35 H 8.193580 9.051974 8.975062 8.017416 7.039128 36 H 6.269775 7.328694 7.303782 6.204596 4.915550 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631292 9.739446 9.746845 8.640148 7.374342 43 H 8.484731 9.690225 9.914082 8.977512 7.664041 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462521 4.166214 0.000000 34 H 10.077507 5.610821 6.084717 0.000000 35 H 10.094127 8.033218 6.981919 4.187721 0.000000 36 H 8.617831 6.902241 4.883701 3.962513 5.179999 37 H 6.628636 9.736494 9.759992 5.033677 7.658878 38 H 4.579181 11.773220 11.295927 6.817670 8.522665 39 H 2.673493 14.053231 13.177067 8.986871 9.937866 40 H 2.673744 13.256419 11.197349 8.613169 8.210507 41 H 4.593721 10.783826 8.886301 6.289764 6.408384 42 H 11.049282 5.198523 2.576442 4.789096 6.246653 43 H 11.269307 4.796671 3.546156 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633185 2.243273 0.000000 39 H 8.332282 4.693942 2.450941 0.000000 40 H 6.513252 6.336644 4.950816 4.297747 0.000000 41 H 4.096865 4.789743 4.289799 4.949459 2.475536 42 H 2.495794 7.477382 8.881616 10.716309 8.886706 43 H 3.193497 6.906275 8.548493 10.574644 9.391829 41 42 43 41 H 0.000000 42 H 6.536008 0.000000 43 H 7.008081 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200913 0.0637571 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3197134472 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000003 -0.000004 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1162 218. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001018 0.000000070 -0.000000489 2 9 0.000000633 0.000001927 -0.000000451 3 9 0.000001230 -0.000000164 0.000000697 4 8 -0.000000441 -0.000000007 -0.000000241 5 1 -0.000000415 0.000000022 -0.000000181 6 7 0.000000876 -0.000000186 0.000000387 7 7 0.000000062 -0.000000114 0.000000067 8 7 0.000000348 -0.000000462 0.000000337 9 7 -0.000000289 -0.000000240 -0.000000067 10 7 -0.000000563 -0.000000603 -0.000000303 11 6 0.000000315 -0.000000033 0.000000220 12 6 0.000000918 -0.000000549 0.000000660 13 6 0.000000223 -0.000000691 0.000000400 14 6 -0.000000068 -0.000000330 0.000000087 15 6 0.000000638 0.000000477 0.000000120 16 6 0.000000289 0.000000894 -0.000000181 17 6 0.000000710 0.000001366 -0.000000230 18 6 0.000001379 0.000001273 0.000000108 19 6 0.000001567 0.000000677 0.000000405 20 6 0.000001165 0.000000357 0.000000313 21 6 0.000000168 -0.000000273 0.000000207 22 6 -0.000000346 -0.000000101 -0.000000092 23 6 -0.000001128 0.000000104 -0.000000572 24 6 -0.000000765 -0.000000118 -0.000000267 25 6 -0.000000710 -0.000000173 -0.000000241 26 6 -0.000001162 -0.000000066 -0.000000535 27 6 -0.000001151 -0.000000147 -0.000000454 28 6 -0.000000678 -0.000000399 -0.000000181 29 6 -0.000000188 -0.000000441 0.000000086 30 6 -0.000000230 -0.000000448 0.000000026 31 6 -0.000000695 -0.000000295 0.000000166 32 1 0.000000165 0.000000272 -0.000000044 33 1 0.000001240 -0.000000692 0.000000833 34 1 -0.000000114 0.000000912 -0.000000419 35 1 0.000001540 0.000001613 0.000000101 36 1 0.000000379 -0.000000574 0.000000387 37 1 -0.000001601 0.000000192 -0.000000795 38 1 -0.000001571 0.000000064 -0.000000733 39 1 -0.000001519 -0.000000074 -0.000000648 40 1 0.000000179 -0.000000615 0.000000323 41 1 0.000000135 -0.000000463 0.000000234 42 1 0.000000601 -0.000000889 0.000000615 43 1 -0.000000109 -0.000001072 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 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 0.000000247 RMS 0.000000027 Search for a local minimum. Step number 224 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -2.73D-11 DEPred=-1.79D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 8.21D-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 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00097 0.00219 0.00366 0.00446 0.01000 Eigenvalues --- 0.01212 0.01525 0.01587 0.01608 0.01824 Eigenvalues --- 0.01875 0.01967 0.01991 0.02052 0.02117 Eigenvalues --- 0.02141 0.02170 0.02189 0.02192 0.02218 Eigenvalues --- 0.02233 0.02241 0.02260 0.02316 0.02456 Eigenvalues --- 0.02465 0.02542 0.02591 0.02653 0.02885 Eigenvalues --- 0.03363 0.03896 0.04414 0.05360 0.05617 Eigenvalues --- 0.05824 0.05882 0.06641 0.06754 0.07516 Eigenvalues --- 0.07837 0.08622 0.09198 0.10171 0.12605 Eigenvalues --- 0.13133 0.14365 0.15827 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16044 0.16141 Eigenvalues --- 0.16761 0.17872 0.19760 0.20567 0.21287 Eigenvalues --- 0.22016 0.22522 0.22836 0.22915 0.24007 Eigenvalues --- 0.24281 0.24341 0.24473 0.24761 0.25003 Eigenvalues --- 0.25256 0.25906 0.26194 0.27380 0.28379 Eigenvalues --- 0.29491 0.29954 0.31278 0.31964 0.32503 Eigenvalues --- 0.33232 0.33886 0.34486 0.35044 0.35125 Eigenvalues --- 0.35309 0.35369 0.35432 0.35471 0.35485 Eigenvalues --- 0.35548 0.35656 0.35783 0.35863 0.35991 Eigenvalues --- 0.36039 0.36234 0.36940 0.40892 0.42508 Eigenvalues --- 0.42773 0.43963 0.44778 0.46065 0.46630 Eigenvalues --- 0.47007 0.48278 0.48526 0.49691 0.50021 Eigenvalues --- 0.51162 0.51984 0.52088 0.53236 0.54037 Eigenvalues --- 0.54939 0.56309 0.57165 0.59555 0.60682 Eigenvalues --- 0.65057 0.67868 1.40022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-6.27272248D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.71742487D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 -0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95563 0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12967 -0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 0.00000 0.00000 -0.00000 -0.00000 -3.02773 D22 1.18529 0.00000 0.00000 -0.00000 -0.00000 1.18529 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25164 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54577 0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92430 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 -0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09333 0.00000 0.00000 0.00001 0.00001 -0.09332 D76 3.02133 0.00000 0.00000 0.00001 0.00001 3.02134 D77 1.24514 0.00000 0.00000 0.00001 0.00001 1.24515 D78 -1.92338 0.00000 0.00000 0.00001 0.00001 -1.92337 D79 -2.68966 0.00000 0.00000 0.00001 0.00001 -2.68965 D80 0.42501 0.00000 0.00000 0.00001 0.00001 0.42501 D81 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D82 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00078 D85 -3.13925 0.00000 0.00000 0.00001 0.00001 -3.13925 D86 0.00233 0.00000 0.00000 0.00001 0.00001 0.00234 D87 0.00180 0.00000 0.00000 0.00001 0.00001 0.00181 D88 -3.13980 0.00000 0.00000 0.00001 0.00001 -3.13979 D89 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00053 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D93 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00005 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D100 -0.00040 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000010 0.000004 NO Predicted change in Energy=-1.774251D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728847 5.277925 7.316785 2 9 0 -1.125661 7.880361 3.771387 3 9 0 3.832391 9.717966 3.954486 4 8 0 3.138732 5.678173 4.877462 5 1 0 3.377147 5.429820 3.958299 6 7 0 5.322730 7.403084 0.970476 7 7 0 4.498307 5.999967 2.520847 8 7 0 4.998402 7.112414 3.111058 9 7 0 2.015992 7.547899 8.471431 10 7 0 -0.444586 9.372472 15.439486 11 6 0 4.713121 6.224588 1.238917 12 6 0 5.480127 7.934840 2.169656 13 6 0 4.933349 7.261375 4.555584 14 6 0 3.529278 6.988476 5.058571 15 6 0 2.380158 8.045005 4.919175 16 6 0 1.043552 7.521114 4.564363 17 6 0 0.089446 8.349196 4.105282 18 6 0 0.282167 9.779927 4.196203 19 6 0 1.557754 10.217368 4.183389 20 6 0 2.589063 9.396525 4.382485 21 6 0 3.037553 7.616453 6.290602 22 6 0 2.288297 6.928970 7.362206 23 6 0 1.086618 5.483344 8.893704 24 6 0 1.331610 6.744124 9.356561 25 6 0 0.942202 7.293461 10.668427 26 6 0 0.248502 6.521575 11.607220 27 6 0 -0.110310 7.050881 12.833856 28 6 0 0.222753 8.373319 13.143671 29 6 0 0.915551 9.154624 12.215003 30 6 0 1.269247 8.614610 10.990451 31 6 0 -0.146581 8.926238 14.413879 32 1 0 4.420033 5.514106 0.479328 33 1 0 5.925489 8.891615 2.398542 34 1 0 0.837030 6.467213 4.690627 35 1 0 -0.579559 10.399912 4.437317 36 1 0 3.644167 8.421683 6.691009 37 1 0 0.575979 4.668837 9.384837 38 1 0 -0.017263 5.494922 11.384316 39 1 0 -0.647495 6.444854 13.554005 40 1 0 1.173514 10.179511 12.455419 41 1 0 1.805808 9.213434 10.265630 42 1 0 5.276797 8.258742 4.810330 43 1 0 5.594742 6.525076 5.018717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243160 0.000000 3 F 5.953479 5.290803 0.000000 4 O 2.845746 4.925249 4.201544 0.000000 5 H 3.744248 5.129851 4.312245 0.981520 0.000000 6 N 7.596573 7.046605 4.060062 4.796843 4.075064 7 N 5.585004 6.060425 4.040085 2.739640 1.910062 8 N 5.634135 6.207249 2.976551 2.938639 2.485439 9 N 2.562897 5.663120 5.330224 4.203931 5.167917 10 N 9.352401 11.782818 12.260388 11.749229 12.726658 11 C 6.836852 6.576197 4.511507 4.002035 3.132335 12 C 6.901031 6.797422 3.013336 4.231653 3.727854 13 C 4.671953 6.140824 2.758308 2.414702 2.476512 14 C 3.356645 4.911289 2.959898 1.379209 1.913936 15 C 3.718799 3.692600 2.416279 2.485772 2.959132 16 C 3.616262 2.337382 3.602184 2.807889 3.191628 17 C 4.736464 1.344537 3.988220 4.126593 4.399243 18 C 5.665592 2.402249 3.558983 5.044647 5.344056 19 C 5.851969 3.582187 2.340037 4.856492 5.126546 20 C 5.129615 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743846 5.045219 4.666398 2.908897 3.875516 23 C 1.715031 6.072726 7.061669 4.514347 5.441288 24 C 2.543270 6.206721 6.654326 4.946137 5.920545 25 C 3.989323 7.224242 7.701196 6.400717 7.377529 26 C 4.705945 8.070619 9.034683 7.372544 8.335847 27 C 6.079799 9.156818 10.074792 8.703150 9.672937 28 C 6.767746 9.481610 9.963869 9.170439 10.148175 29 C 6.299428 8.779803 8.778465 8.418299 9.386522 30 C 4.984027 7.641308 7.569141 7.034648 8.002331 31 C 8.197326 10.738486 11.218642 10.596530 11.574142 32 H 7.351808 6.869610 5.485844 4.583910 3.632898 33 H 7.406731 7.254382 2.735851 4.923135 4.572845 34 H 3.017689 2.587305 4.481237 2.440353 2.839839 35 H 6.313068 2.662673 4.490376 6.026129 6.370776 36 H 3.734068 5.618584 3.033865 3.327350 4.060819 37 H 2.444776 6.687322 8.098557 5.282319 6.154100 38 H 4.431794 8.054536 9.373169 7.234158 8.165292 39 H 6.775813 9.898936 11.087533 9.497669 10.454933 40 H 7.123167 9.272794 8.918997 9.030479 9.980813 41 H 4.918317 7.248847 6.647715 6.580813 7.521121 42 H 5.268352 6.497234 2.224435 3.351889 3.512467 43 H 4.667081 6.968246 3.799081 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630795 6.149636 0.000000 10 N 15.700085 14.237178 13.664704 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603335 13 C 3.608974 2.433222 1.453643 4.891516 12.322267 14 C 4.483402 2.890711 2.442641 3.774997 11.368308 15 C 4.966187 3.797461 3.315753 3.605309 10.973527 16 C 5.589394 4.292456 4.233199 4.026356 11.131504 17 C 6.173281 5.240932 5.159066 4.839103 11.392826 18 C 6.439097 5.905146 5.525943 5.125005 11.274112 19 C 5.693685 5.403459 4.756963 5.071820 11.463985 20 C 4.805055 4.318277 3.555082 4.523860 11.465639 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187360 7.247057 7.169025 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860399 25 C 10.641959 8.983433 8.579007 2.458567 5.385952 26 C 11.818002 10.044655 9.751688 3.743064 4.826412 27 C 13.053036 11.344688 10.983421 4.878416 3.505829 28 C 13.233964 11.694339 11.182578 5.072164 2.591219 29 C 12.203709 10.805770 10.184406 4.219818 3.506383 30 C 10.876508 9.433843 8.845792 2.835659 4.827576 31 C 14.593095 13.098941 12.550481 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197464 33 H 2.149049 3.226985 2.129020 7.346409 14.521547 34 H 5.902278 4.281497 4.497593 4.105157 11.208080 35 H 7.472414 6.986923 6.609104 5.580766 11.050864 36 H 6.048108 4.897399 4.045267 2.566000 9.703492 37 H 10.040379 8.016914 8.055383 3.346183 7.734631 38 H 11.857684 9.960248 9.809179 4.102894 5.626935 39 H 13.960909 12.182273 11.890203 5.843237 3.488146 40 H 12.523117 11.279121 10.552438 4.848434 3.489157 41 H 10.101781 8.806678 8.111402 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953969 12.122442 43 H 4.151282 2.777997 2.083207 5.076894 12.376331 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722387 4.145093 2.695377 1.567214 0.000000 16 C 5.119113 5.058556 3.898470 2.589745 1.478807 17 C 5.840238 5.742628 4.984930 3.820047 2.449963 18 C 6.404634 5.876226 5.301486 4.368021 2.816774 19 C 5.879502 4.964883 4.502340 3.883116 2.436574 20 C 4.945183 3.923186 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870907 2.617309 2.687447 23 C 8.502749 8.397950 6.064489 4.789599 4.902268 24 C 8.809125 8.383293 6.024073 4.833443 4.741533 25 C 10.211659 9.655736 7.300489 6.185181 5.973812 26 C 11.292597 10.882776 8.498275 7.339366 7.182947 27 C 12.585344 12.073091 9.696010 8.585194 8.356608 28 C 12.903629 12.176258 9.858062 8.844192 8.509085 29 C 11.978361 11.101001 8.854027 7.920750 7.523658 30 C 10.614372 9.797960 7.527576 6.552805 6.198303 31 C 14.300183 13.511613 11.214430 10.236632 9.864602 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195888 5.483391 4.174777 2.766821 2.218763 35 H 7.461605 6.923775 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267811 9.315378 7.002115 5.728810 5.881811 38 H 11.217757 11.003838 8.617454 7.404303 7.351775 39 H 13.433024 13.014269 10.619987 9.482265 9.289104 40 H 12.408874 11.374638 9.222759 8.393193 7.925092 41 H 9.943200 8.982216 6.796813 5.918973 5.502697 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180836 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639135 3.742175 4.081578 3.659906 2.647775 22 C 3.118966 4.178461 4.709149 4.631645 3.880467 23 C 4.785139 5.668902 6.416719 6.694776 6.158037 24 C 4.863317 5.629846 6.078382 6.235084 5.775626 25 C 6.109148 6.701988 6.964757 7.140298 6.829941 26 C 7.157724 7.722990 8.095749 8.395611 8.120367 27 C 8.362836 8.826865 9.067016 9.361606 9.176837 28 C 8.660513 9.039405 9.057553 9.244967 9.132620 29 C 7.824131 8.191382 8.068044 8.127034 8.012958 30 C 6.522367 6.990560 6.963770 6.999155 6.783695 31 C 10.020167 10.327432 10.262237 10.451540 10.408351 32 H 5.667117 6.319752 7.009588 6.635765 5.801747 33 H 5.513834 6.104635 5.988970 4.901062 3.914422 34 H 1.081342 2.107931 3.395056 3.852323 3.427163 35 H 3.307281 2.182487 1.088618 2.160071 3.324147 36 H 3.478052 4.396280 4.401356 3.723677 2.718979 37 H 5.620594 6.454104 7.289135 7.668451 7.171266 38 H 7.193229 7.819374 8.373762 8.754172 8.428587 39 H 9.210409 9.666849 9.977747 10.339412 10.163879 40 H 8.327828 8.616847 8.316779 8.281036 8.233414 41 H 5.995783 6.453115 6.283338 6.169527 5.937878 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332615 7.343033 9.050653 9.479270 10.912339 33 H 5.011421 6.459032 8.787384 8.609847 9.786636 34 H 2.953468 3.075179 4.323904 4.700237 6.035548 35 H 4.926034 5.369079 6.841650 6.419993 7.126888 36 H 1.084759 2.125342 4.475127 3.907338 4.938963 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457397 3.725781 4.038933 2.673717 2.143445 42 H 2.760064 4.148674 6.475676 6.206995 7.351040 43 H 3.057452 4.072794 6.035223 6.085981 7.359060 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248398 13.644700 12.777356 11.402819 33 H 11.074521 12.194874 12.175699 11.024136 9.776412 34 H 6.941799 8.218899 8.687032 7.990280 6.669776 35 H 8.193576 9.051965 8.975043 8.017387 7.039102 36 H 6.269775 7.328695 7.303784 6.204600 4.915554 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631293 9.739447 9.746849 8.640154 7.374347 43 H 8.484731 9.690227 9.914088 8.977521 7.664050 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462524 4.166214 0.000000 34 H 10.077495 5.610826 6.084718 0.000000 35 H 10.094106 8.033224 6.981920 4.187721 0.000000 36 H 8.617834 6.902242 4.883701 3.962512 5.179998 37 H 6.628637 9.736494 9.759991 5.033677 7.658880 38 H 4.579181 11.773221 11.295927 6.817671 8.522670 39 H 2.673493 14.053231 13.177068 8.986867 9.937862 40 H 2.673744 13.256419 11.197354 8.613151 8.210469 41 H 4.593721 10.783825 8.886305 6.289747 6.408349 42 H 11.049287 5.198523 2.576442 4.789096 6.246651 43 H 11.269314 4.796671 3.546155 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633184 2.243273 0.000000 39 H 8.332282 4.693942 2.450941 0.000000 40 H 6.513257 6.336644 4.950816 4.297747 0.000000 41 H 4.096871 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477380 8.881614 10.716309 8.886714 43 H 3.193496 6.906273 8.548489 10.574644 9.391842 41 42 43 41 H 0.000000 42 H 6.536016 0.000000 43 H 7.008094 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200915 0.0637572 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3198257352 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000002 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3117 2929. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2747 1230. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001036 0.000000107 -0.000000514 2 9 0.000000579 0.000001919 -0.000000490 3 9 0.000001415 -0.000000113 0.000000641 4 8 -0.000000464 -0.000000001 -0.000000184 5 1 -0.000000409 0.000000039 -0.000000223 6 7 0.000000864 -0.000000211 0.000000485 7 7 0.000000033 -0.000000178 0.000000072 8 7 0.000000388 -0.000000441 0.000000363 9 7 -0.000000231 -0.000000256 -0.000000008 10 7 -0.000000581 -0.000000527 -0.000000125 11 6 0.000000346 0.000000003 0.000000135 12 6 0.000000904 -0.000000477 0.000000572 13 6 0.000000246 -0.000000709 0.000000398 14 6 0.000000032 -0.000000243 0.000000101 15 6 0.000000436 0.000000241 0.000000123 16 6 0.000000363 0.000000881 -0.000000168 17 6 0.000000852 0.000001412 -0.000000163 18 6 0.000001298 0.000001247 0.000000107 19 6 0.000001426 0.000000816 0.000000357 20 6 0.000001153 0.000000229 0.000000463 21 6 0.000000101 -0.000000260 0.000000142 22 6 -0.000000352 -0.000000113 -0.000000108 23 6 -0.000001195 0.000000084 -0.000000557 24 6 -0.000000733 -0.000000086 -0.000000284 25 6 -0.000000721 -0.000000195 -0.000000243 26 6 -0.000001195 -0.000000062 -0.000000534 27 6 -0.000001199 -0.000000244 -0.000000504 28 6 -0.000000636 -0.000000379 -0.000000226 29 6 -0.000000116 -0.000000436 0.000000035 30 6 -0.000000205 -0.000000411 0.000000043 31 6 -0.000000705 -0.000000354 0.000000064 32 1 0.000000170 0.000000257 -0.000000023 33 1 0.000001240 -0.000000718 0.000000833 34 1 -0.000000102 0.000000997 -0.000000419 35 1 0.000001569 0.000001581 0.000000068 36 1 0.000000382 -0.000000568 0.000000382 37 1 -0.000001603 0.000000196 -0.000000793 38 1 -0.000001607 0.000000091 -0.000000742 39 1 -0.000001557 -0.000000060 -0.000000652 40 1 0.000000223 -0.000000617 0.000000351 41 1 0.000000158 -0.000000483 0.000000266 42 1 0.000000607 -0.000000896 0.000000614 43 1 -0.000000137 -0.000001061 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 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 0.000000195 RMS 0.000000048 Search for a local minimum. Step number 225 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 2.18D-11 DEPred=-1.77D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00097 0.00219 0.00366 0.00446 0.01000 Eigenvalues --- 0.01212 0.01525 0.01587 0.01608 0.01824 Eigenvalues --- 0.01875 0.01967 0.01991 0.02052 0.02117 Eigenvalues --- 0.02141 0.02170 0.02189 0.02192 0.02218 Eigenvalues --- 0.02233 0.02241 0.02260 0.02316 0.02456 Eigenvalues --- 0.02465 0.02542 0.02591 0.02653 0.02885 Eigenvalues --- 0.03363 0.03896 0.04414 0.05360 0.05617 Eigenvalues --- 0.05824 0.05882 0.06641 0.06754 0.07516 Eigenvalues --- 0.07837 0.08622 0.09198 0.10171 0.12605 Eigenvalues --- 0.13133 0.14365 0.15827 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16044 0.16141 Eigenvalues --- 0.16761 0.17872 0.19760 0.20567 0.21287 Eigenvalues --- 0.22016 0.22522 0.22836 0.22915 0.24007 Eigenvalues --- 0.24281 0.24341 0.24473 0.24761 0.25003 Eigenvalues --- 0.25256 0.25906 0.26194 0.27380 0.28379 Eigenvalues --- 0.29491 0.29954 0.31278 0.31964 0.32503 Eigenvalues --- 0.33232 0.33886 0.34486 0.35044 0.35125 Eigenvalues --- 0.35309 0.35369 0.35432 0.35471 0.35485 Eigenvalues --- 0.35548 0.35656 0.35783 0.35863 0.35991 Eigenvalues --- 0.36039 0.36234 0.36940 0.40892 0.42508 Eigenvalues --- 0.42773 0.43963 0.44778 0.46065 0.46630 Eigenvalues --- 0.47007 0.48278 0.48526 0.49691 0.50021 Eigenvalues --- 0.51162 0.51984 0.52088 0.53236 0.54037 Eigenvalues --- 0.54939 0.56309 0.57165 0.59555 0.60682 Eigenvalues --- 0.65057 0.67868 1.40022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-6.34474499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.71742479D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 0.00000 0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10300 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 -0.00000 2.12027 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13973 -0.00000 0.00000 0.00001 0.00001 3.13974 D5 -0.81310 -0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 -0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 -0.00000 0.00000 0.00000 0.00000 1.18530 D23 2.25164 -0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 -0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 -0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31373 -0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09332 -0.00000 0.00000 0.00000 0.00000 -0.09332 D76 3.02134 -0.00000 0.00000 0.00000 0.00000 3.02134 D77 1.24515 -0.00000 0.00000 0.00000 0.00000 1.24515 D78 -1.92337 -0.00000 0.00000 0.00000 0.00000 -1.92337 D79 -2.68965 -0.00000 0.00000 0.00000 0.00000 -2.68965 D80 0.42501 -0.00000 0.00000 0.00000 0.00000 0.42502 D81 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00549 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14029 -0.00000 0.00000 -0.00001 -0.00001 3.14028 D84 -0.00078 -0.00000 0.00000 -0.00001 -0.00001 -0.00079 D85 -3.13925 -0.00000 0.00000 -0.00010 -0.00010 -3.13935 D86 0.00234 -0.00000 0.00000 -0.00010 -0.00010 0.00224 D87 0.00181 -0.00000 0.00000 -0.00011 -0.00011 0.00170 D88 -3.13979 -0.00000 0.00000 -0.00011 -0.00011 -3.13990 D89 -3.14139 -0.00000 0.00000 -0.00001 -0.00001 -3.14139 D90 0.00053 -0.00000 0.00000 -0.00001 -0.00001 0.00051 D91 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00021 D92 -3.14106 -0.00000 0.00000 -0.00001 -0.00001 -3.14107 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14098 -0.00000 0.00000 0.00001 0.00001 3.14099 D100 -0.00040 0.00000 0.00000 0.00001 0.00001 -0.00039 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000347 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.949220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728876 5.277923 7.316796 2 9 0 -1.125669 7.880300 3.771389 3 9 0 3.832358 9.717972 3.954471 4 8 0 3.138754 5.678176 4.877470 5 1 0 3.377170 5.429822 3.958307 6 7 0 5.322727 7.403096 0.970474 7 7 0 4.498319 5.999978 2.520851 8 7 0 4.998404 7.112432 3.111057 9 7 0 2.015992 7.547906 8.471431 10 7 0 -0.444574 9.372471 15.439493 11 6 0 4.713131 6.224596 1.238920 12 6 0 5.480119 7.934859 2.169652 13 6 0 4.933350 7.261400 4.555582 14 6 0 3.529282 6.988485 5.058572 15 6 0 2.380149 8.044999 4.919174 16 6 0 1.043549 7.521088 4.564367 17 6 0 0.089432 8.349154 4.105279 18 6 0 0.282133 9.779888 4.196190 19 6 0 1.557715 10.217345 4.183372 20 6 0 2.589035 9.396518 4.382474 21 6 0 3.037551 7.616462 6.290601 22 6 0 2.288305 6.928975 7.362209 23 6 0 1.086642 5.483342 8.893714 24 6 0 1.331617 6.744128 9.356564 25 6 0 0.942205 7.293466 10.668428 26 6 0 0.248405 6.521615 11.607176 27 6 0 -0.110404 7.050919 12.833814 28 6 0 0.222760 8.373321 13.143674 29 6 0 0.915653 9.154592 12.215049 30 6 0 1.269347 8.614581 10.990496 31 6 0 -0.146572 8.926238 14.413883 32 1 0 4.420051 5.514107 0.479335 33 1 0 5.925471 8.891640 2.398532 34 1 0 0.837041 6.467185 4.690639 35 1 0 -0.579600 10.399863 4.437299 36 1 0 3.644157 8.421700 6.691003 37 1 0 0.576021 4.668829 9.384854 38 1 0 -0.017446 5.494993 11.384233 39 1 0 -0.647668 6.444919 13.553927 40 1 0 1.173693 10.179452 12.455501 41 1 0 1.805981 9.213378 10.265708 42 1 0 5.276785 8.258772 4.810323 43 1 0 5.594753 6.525112 5.018719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243159 0.000000 3 F 5.953479 5.290803 0.000000 4 O 2.845747 4.925248 4.201543 0.000000 5 H 3.744249 5.129848 4.312243 0.981520 0.000000 6 N 7.596574 7.046607 4.060060 4.796843 4.075064 7 N 5.585004 6.060422 4.040081 2.739640 1.910061 8 N 5.634136 6.207248 2.976549 2.938640 2.485439 9 N 2.562897 5.663119 5.330225 4.203932 5.167918 10 N 9.352401 11.782831 12.260393 11.749229 12.726658 11 C 6.836853 6.576196 4.511503 4.002035 3.132335 12 C 6.901032 6.797425 3.013335 4.231653 3.727854 13 C 4.671953 6.140823 2.758308 2.414702 2.476512 14 C 3.356645 4.911288 2.959898 1.379209 1.913936 15 C 3.718798 3.692600 2.416279 2.485773 2.959132 16 C 3.616260 2.337382 3.602184 2.807889 3.191628 17 C 4.736463 1.344537 3.988220 4.126592 4.399241 18 C 5.665593 2.402249 3.558983 5.044646 5.344054 19 C 5.851969 3.582186 2.340037 4.856491 5.126543 20 C 5.129615 4.058494 1.353651 3.791210 4.066417 21 C 2.869578 4.873238 3.241229 2.400861 3.215016 22 C 1.743845 5.045218 4.666399 2.908898 3.875517 23 C 1.715031 6.072722 7.061669 4.514348 5.441289 24 C 2.543270 6.206716 6.654327 4.946138 5.920546 25 C 3.989323 7.224239 7.701197 6.400717 7.377530 26 C 4.705945 8.070542 9.034673 7.372547 8.335849 27 C 6.079798 9.156756 10.074784 8.703152 9.672939 28 C 6.767746 9.481617 9.963872 9.170440 10.148175 29 C 6.299427 8.779876 8.778481 8.418297 9.386521 30 C 4.984027 7.641386 7.569158 7.034646 8.002330 31 C 8.197326 10.738497 11.218647 10.596530 11.574142 32 H 7.351808 6.869607 5.485839 4.583910 3.632898 33 H 7.406733 7.254387 2.735853 4.923136 4.572846 34 H 3.017684 2.587305 4.481237 2.440353 2.839840 35 H 6.313069 2.662673 4.490376 6.026129 6.370775 36 H 3.734067 5.618586 3.033867 3.327350 4.060818 37 H 2.444776 6.687323 8.098558 5.282319 6.154101 38 H 4.431794 8.054392 9.373148 7.234163 8.165295 39 H 6.775813 9.898831 11.087518 9.497673 10.454935 40 H 7.123166 9.272916 8.919023 9.030476 9.980811 41 H 4.918316 7.248990 6.647746 6.580808 7.521119 42 H 5.268352 6.497234 2.224436 3.351889 3.512467 43 H 4.667081 6.968245 3.799080 2.601765 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630795 6.149637 0.000000 10 N 15.700086 14.237177 13.664703 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201551 14.603335 13 C 3.608974 2.433222 1.453643 4.891517 12.322264 14 C 4.483402 2.890711 2.442641 3.774998 11.368308 15 C 4.966189 3.797461 3.315754 3.605308 10.973530 16 C 5.589397 4.292455 4.233200 4.026353 11.131509 17 C 6.173282 5.240928 5.159066 4.839102 11.392837 18 C 6.439096 5.905142 5.525942 5.125007 11.274128 19 C 5.693683 5.403454 4.756961 5.071822 11.463997 20 C 4.805054 4.318274 3.555081 4.523861 11.465646 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247057 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251712 1.377638 6.860399 25 C 10.641960 8.983433 8.579008 2.458567 5.385952 26 C 11.818002 10.044659 9.751697 3.743064 4.826412 27 C 13.053037 11.344691 10.983429 4.878415 3.505829 28 C 13.233964 11.694338 11.182577 5.072164 2.591219 29 C 12.203709 10.805766 10.184397 4.219818 3.506383 30 C 10.876508 9.433838 8.845783 2.835659 4.827576 31 C 14.593096 13.098940 12.550480 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197465 33 H 2.149049 3.226985 2.129020 7.346411 14.521547 34 H 5.902283 4.281498 4.497596 4.105152 11.208081 35 H 7.472413 6.986919 6.609103 5.580769 11.050884 36 H 6.048108 4.897398 4.045267 2.566001 9.703492 37 H 10.040380 8.016914 8.055383 3.346183 7.734631 38 H 11.857685 9.960255 9.809195 4.102893 5.626936 39 H 13.960910 12.182279 11.890216 5.843238 3.488146 40 H 12.523117 11.279114 10.552424 4.848434 3.489157 41 H 10.101781 8.806670 8.111384 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953970 12.122439 43 H 4.151282 2.777999 2.083207 5.076894 12.376326 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722387 4.145096 2.695378 1.567214 0.000000 16 C 5.119114 5.058560 3.898470 2.589745 1.478807 17 C 5.840236 5.742630 4.984929 3.820047 2.449963 18 C 6.404630 5.876227 5.301486 4.368021 2.816774 19 C 5.879498 4.964883 4.502340 3.883116 2.436574 20 C 4.945180 3.923187 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580074 22 C 6.623489 6.177551 3.870907 2.617309 2.687446 23 C 8.502750 8.397952 6.064490 4.789599 4.902266 24 C 8.809126 8.383294 6.024074 4.833443 4.741531 25 C 10.211660 9.655737 7.300490 6.185181 5.973810 26 C 11.292596 10.882782 8.498292 7.339368 7.182924 27 C 12.585343 12.073096 9.696024 8.585196 8.356589 28 C 12.903629 12.176258 9.858060 8.844192 8.509085 29 C 11.978361 11.100996 8.854010 7.920748 7.523679 30 C 10.614373 9.797955 7.527558 6.552802 6.198327 31 C 14.300184 13.511614 11.214428 10.236632 9.864604 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054570 4.431675 34 H 5.195892 5.483395 4.174778 2.766820 2.218762 35 H 7.461601 6.923776 6.344806 5.376467 3.812834 36 H 5.974545 4.904120 2.751061 2.175347 2.208846 37 H 9.267812 9.315379 7.002114 5.728810 5.881811 38 H 11.217756 11.003848 8.617485 7.404308 7.351733 39 H 13.433023 13.014277 10.620010 9.482269 9.289074 40 H 12.408876 11.374629 9.222730 8.393189 7.925128 41 H 9.943201 8.982206 6.796777 5.918967 5.502745 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892872 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639134 3.742175 4.081580 3.659908 2.647776 22 C 3.118964 4.178461 4.709151 4.631646 3.880468 23 C 4.785135 5.668899 6.416719 6.694776 6.158037 24 C 4.863312 5.629842 6.078381 6.235084 5.775625 25 C 6.109145 6.701986 6.964758 7.140300 6.829941 26 C 7.157678 7.722928 8.095690 8.395569 8.120341 27 C 8.362800 8.826815 9.066968 9.361572 9.176816 28 C 8.660515 9.039410 9.057562 9.244975 9.132624 29 C 7.824170 8.191443 8.068113 8.127086 8.012988 30 C 6.522411 6.990627 6.963845 6.999211 6.783728 31 C 10.020170 10.327441 10.262250 10.451551 10.408357 32 H 5.667117 6.319748 7.009583 6.635759 5.801743 33 H 5.513839 6.104640 5.988974 4.901065 3.914426 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088618 2.160071 3.324148 36 H 3.478052 4.396282 4.401360 3.723680 2.718981 37 H 5.620593 6.454105 7.289138 7.668453 7.171268 38 H 7.193146 7.819260 8.373651 8.754093 8.428539 39 H 9.210350 9.666766 9.977665 10.339353 10.163844 40 H 8.327895 8.616949 8.316896 8.281125 8.233465 41 H 5.995868 6.453240 6.283478 6.169635 5.937942 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871120 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102786 4.727248 3.023826 2.507611 1.399414 27 C 7.283069 5.975545 4.406200 3.776879 2.419858 28 C 7.447181 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332615 7.343034 9.050654 9.479270 10.912339 33 H 5.011423 6.459034 8.787386 8.609849 9.786638 34 H 2.953466 3.075175 4.323897 4.700229 6.035541 35 H 4.926037 5.369082 6.841651 6.419994 7.126890 36 H 1.084759 2.125343 4.475127 3.907340 4.938964 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852779 2.724304 2.737106 2.160512 39 H 8.228563 6.869616 5.064587 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475677 6.206996 7.351040 43 H 3.057451 4.072793 6.035224 6.085983 7.359061 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926715 13.248394 13.644700 12.777360 11.402823 33 H 11.074530 12.194882 12.175699 11.024129 9.776405 34 H 6.941753 8.218862 8.687030 7.990312 6.669812 35 H 8.193505 9.051908 8.975056 8.017474 7.039193 36 H 6.269785 7.328703 7.303784 6.204591 4.915543 37 H 2.911849 4.247453 5.289309 5.314831 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866983 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631311 9.739462 9.746848 8.640135 7.374327 43 H 8.484763 9.690252 9.914085 8.977489 7.664015 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462525 4.166214 0.000000 34 H 10.077496 5.610829 6.084723 0.000000 35 H 10.094123 8.033218 6.981924 4.187721 0.000000 36 H 8.617834 6.902241 4.883702 3.962510 5.180004 37 H 6.628636 9.736494 9.759992 5.033674 7.658885 38 H 4.579181 11.773213 11.295941 6.817588 8.522538 39 H 2.673493 14.053225 13.177080 8.986808 9.937762 40 H 2.673744 13.256426 11.197342 8.613207 8.210614 41 H 4.593721 10.783833 8.886290 6.289818 6.408518 42 H 11.049284 5.198522 2.576441 4.789096 6.246652 43 H 11.269309 4.796672 3.546154 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633201 2.243272 0.000000 39 H 8.332295 4.693941 2.450941 0.000000 40 H 6.513241 6.336644 4.950816 4.297747 0.000000 41 H 4.096847 4.789742 4.289799 4.949459 2.475537 42 H 2.495792 7.477380 8.881647 10.716334 8.886682 43 H 3.193494 6.906272 8.548549 10.574688 9.391788 41 42 43 41 H 0.000000 42 H 6.535975 0.000000 43 H 7.008027 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200915 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3197410225 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000079 -0.000059 0.000039 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2832 1702. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3307 319. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001083 0.000000078 -0.000000497 2 9 0.000000582 0.000001885 -0.000000462 3 9 0.000001471 -0.000000095 0.000000635 4 8 -0.000000431 -0.000000103 -0.000000314 5 1 -0.000000453 0.000000023 -0.000000142 6 7 0.000000894 -0.000000179 0.000000341 7 7 0.000000046 -0.000000137 0.000000039 8 7 0.000000421 -0.000000447 0.000000362 9 7 -0.000000224 -0.000000264 -0.000000011 10 7 -0.000000569 -0.000000602 -0.000000250 11 6 0.000000297 -0.000000076 0.000000261 12 6 0.000000896 -0.000000533 0.000000646 13 6 0.000000133 -0.000000690 0.000000361 14 6 0.000000012 -0.000000049 0.000000202 15 6 0.000000483 0.000000092 0.000000006 16 6 0.000000316 0.000000980 -0.000000198 17 6 0.000000838 0.000001447 -0.000000199 18 6 0.000001342 0.000001213 0.000000157 19 6 0.000001363 0.000000937 0.000000330 20 6 0.000001100 0.000000210 0.000000491 21 6 0.000000150 -0.000000330 0.000000303 22 6 -0.000000295 -0.000000113 -0.000000177 23 6 -0.000001130 0.000000130 -0.000000626 24 6 -0.000000763 -0.000000072 -0.000000271 25 6 -0.000000714 -0.000000141 -0.000000231 26 6 -0.000001145 -0.000000048 -0.000000572 27 6 -0.000001151 -0.000000004 -0.000000357 28 6 -0.000000704 -0.000000415 -0.000000114 29 6 -0.000000246 -0.000000435 0.000000215 30 6 -0.000000260 -0.000000535 0.000000009 31 6 -0.000000632 -0.000000360 -0.000000063 32 1 0.000000166 0.000000270 -0.000000043 33 1 0.000001245 -0.000000691 0.000000858 34 1 -0.000000111 0.000000949 -0.000000447 35 1 0.000001613 0.000001565 0.000000082 36 1 0.000000347 -0.000000533 0.000000370 37 1 -0.000001593 0.000000173 -0.000000787 38 1 -0.000001556 0.000000049 -0.000000732 39 1 -0.000001500 -0.000000059 -0.000000664 40 1 0.000000174 -0.000000655 0.000000318 41 1 0.000000151 -0.000000457 0.000000210 42 1 0.000000618 -0.000000871 0.000000631 43 1 -0.000000096 -0.000001107 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 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 0.000000198 RMS 0.000000039 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 208 226 DE= 2.27D-12 DEPred=-3.95D-11 R=-5.76D-02 Trust test=-5.76D-02 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00080 0.00198 0.00240 0.00388 0.00997 Eigenvalues --- 0.01212 0.01526 0.01581 0.01627 0.01824 Eigenvalues --- 0.01876 0.01967 0.01991 0.02048 0.02117 Eigenvalues --- 0.02140 0.02170 0.02189 0.02196 0.02218 Eigenvalues --- 0.02233 0.02240 0.02256 0.02311 0.02456 Eigenvalues --- 0.02463 0.02541 0.02590 0.02653 0.02884 Eigenvalues --- 0.03360 0.03873 0.04337 0.05362 0.05617 Eigenvalues --- 0.05812 0.05882 0.06643 0.06749 0.07516 Eigenvalues --- 0.07832 0.08638 0.09200 0.10198 0.12627 Eigenvalues --- 0.13152 0.14365 0.15843 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16049 0.16147 Eigenvalues --- 0.16805 0.17869 0.19829 0.20569 0.21280 Eigenvalues --- 0.22019 0.22539 0.22838 0.22915 0.24008 Eigenvalues --- 0.24290 0.24338 0.24487 0.24782 0.25005 Eigenvalues --- 0.25258 0.25917 0.26182 0.27411 0.28404 Eigenvalues --- 0.29545 0.29958 0.31378 0.32008 0.32533 Eigenvalues --- 0.33229 0.33885 0.34510 0.35048 0.35125 Eigenvalues --- 0.35314 0.35368 0.35434 0.35472 0.35488 Eigenvalues --- 0.35547 0.35664 0.35786 0.35864 0.35991 Eigenvalues --- 0.36040 0.36236 0.36942 0.40908 0.42526 Eigenvalues --- 0.42773 0.44038 0.44834 0.46065 0.46655 Eigenvalues --- 0.47007 0.48276 0.48530 0.49753 0.50046 Eigenvalues --- 0.51153 0.52076 0.52087 0.53270 0.54265 Eigenvalues --- 0.55074 0.56322 0.57255 0.59567 0.60717 Eigenvalues --- 0.65055 0.67868 1.41697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.28896386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78257 0.21743 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10300 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 0.00000 2.02652 A46 2.14695 0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12027 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 -0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 0.00000 -0.00000 -0.00000 2.95563 D8 -0.00823 0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00000 -3.02772 D22 1.18530 0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 0.00000 -0.00000 -0.00000 -0.00000 2.25165 D24 0.09529 -0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 0.00000 -0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85794 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 -0.00000 -0.00001 -0.07442 D43 0.10018 0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 -0.00000 0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 -0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 0.00000 -2.56588 D61 2.31373 -0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 0.00000 -0.00000 -0.25824 D72 2.69313 0.00000 -0.00000 0.00000 0.00000 2.69314 D73 2.76420 0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09332 -0.00000 -0.00000 -0.00002 -0.00002 -0.09335 D76 3.02134 -0.00000 -0.00000 -0.00002 -0.00002 3.02132 D77 1.24515 0.00000 -0.00000 -0.00002 -0.00002 1.24513 D78 -1.92337 -0.00000 -0.00000 -0.00002 -0.00002 -1.92339 D79 -2.68965 -0.00000 -0.00000 -0.00002 -0.00002 -2.68967 D80 0.42502 -0.00000 -0.00000 -0.00002 -0.00002 0.42500 D81 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13557 0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 0.00000 -0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13935 0.00000 0.00002 0.00000 0.00003 -3.13932 D86 0.00224 0.00000 0.00002 0.00000 0.00003 0.00226 D87 0.00170 0.00000 0.00002 0.00000 0.00003 0.00172 D88 -3.13990 0.00000 0.00002 0.00000 0.00003 -3.13987 D89 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D94 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 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 0.000019 0.000004 NO Predicted change in Energy=-5.150824D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728836 5.277935 7.316783 2 9 0 -1.125666 7.880298 3.771353 3 9 0 3.832359 9.717975 3.954477 4 8 0 3.138750 5.678178 4.877472 5 1 0 3.377170 5.429822 3.958311 6 7 0 5.322743 7.403093 0.970485 7 7 0 4.498328 5.999976 2.520860 8 7 0 4.998409 7.112432 3.111067 9 7 0 2.015985 7.547907 8.471432 10 7 0 -0.444538 9.372461 15.439511 11 6 0 4.713147 6.224592 1.238930 12 6 0 5.480128 7.934858 2.169663 13 6 0 4.933347 7.261402 4.555592 14 6 0 3.529277 6.988487 5.058574 15 6 0 2.380143 8.044999 4.919166 16 6 0 1.043546 7.521087 4.564348 17 6 0 0.089433 8.349153 4.105254 18 6 0 0.282132 9.779887 4.196168 19 6 0 1.557713 10.217346 4.183360 20 6 0 2.589032 9.396519 4.382469 21 6 0 3.037537 7.616465 6.290599 22 6 0 2.288287 6.928979 7.362204 23 6 0 1.086610 5.483352 8.893704 24 6 0 1.331603 6.744132 9.356561 25 6 0 0.942203 7.293466 10.668431 26 6 0 0.248422 6.521609 11.607187 27 6 0 -0.110377 7.050910 12.833829 28 6 0 0.222777 8.373316 13.143685 29 6 0 0.915651 9.154594 12.215051 30 6 0 1.269336 8.614584 10.990494 31 6 0 -0.146545 8.926230 14.413898 32 1 0 4.420071 5.514102 0.479345 33 1 0 5.925478 8.891639 2.398545 34 1 0 0.837038 6.467184 4.690616 35 1 0 -0.579605 10.399861 4.437271 36 1 0 3.644138 8.421706 6.691003 37 1 0 0.575979 4.668843 9.384839 38 1 0 -0.017419 5.494983 11.384250 39 1 0 -0.647625 6.444906 13.553950 40 1 0 1.173684 10.179456 12.455498 41 1 0 1.805955 9.213386 10.265698 42 1 0 5.276780 8.258774 4.810333 43 1 0 5.594747 6.525114 5.018733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243143 0.000000 3 F 5.953475 5.290803 0.000000 4 O 2.845749 4.925248 4.201544 0.000000 5 H 3.744250 5.129846 4.312246 0.981520 0.000000 6 N 7.596575 7.046599 4.060065 4.796843 4.075065 7 N 5.585007 6.060417 4.040086 2.739640 1.910062 8 N 5.634140 6.207244 2.976553 2.938640 2.485440 9 N 2.562897 5.663143 5.330224 4.203930 5.167917 10 N 9.352401 11.782885 12.260392 11.749227 12.726657 11 C 6.836854 6.576189 4.511508 4.002035 3.132336 12 C 6.901035 6.797419 3.013339 4.231653 3.727855 13 C 4.671960 6.140822 2.758308 2.414702 2.476513 14 C 3.356647 4.911288 2.959898 1.379209 1.913936 15 C 3.718792 3.692600 2.416279 2.485772 2.959131 16 C 3.616249 2.337382 3.602184 2.807889 3.191625 17 C 4.736449 1.344537 3.988220 4.126592 4.399239 18 C 5.665577 2.402249 3.558983 5.044647 5.344053 19 C 5.851958 3.582187 2.340037 4.856492 5.126544 20 C 5.129608 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873239 3.241226 2.400860 3.215016 22 C 1.743845 5.045225 4.666397 2.908898 3.875516 23 C 1.715031 6.072725 7.061666 4.514349 5.441289 24 C 2.543270 6.206738 6.654324 4.946137 5.920545 25 C 3.989323 7.224274 7.701195 6.400717 7.377529 26 C 4.705945 8.070592 9.034674 7.372546 8.335848 27 C 6.079798 9.156810 10.074785 8.703151 9.672938 28 C 6.767746 9.481665 9.963871 9.170438 10.148174 29 C 6.299427 8.779911 8.778477 8.418295 9.386520 30 C 4.984027 7.641413 7.569154 7.034644 8.002329 31 C 8.197326 10.738548 11.218646 10.596529 11.574141 32 H 7.351808 6.869599 5.485845 4.583910 3.632899 33 H 7.406735 7.254380 2.735855 4.923136 4.572846 34 H 3.017676 2.587304 4.481237 2.440353 2.839834 35 H 6.313051 2.662672 4.490376 6.026129 6.370773 36 H 3.734070 5.618586 3.033861 3.327350 4.060818 37 H 2.444776 6.687322 8.098554 5.282320 6.154102 38 H 4.431794 8.054448 9.373151 7.234163 8.165295 39 H 6.775813 9.898893 11.087521 9.497672 10.454935 40 H 7.123166 9.272945 8.919018 9.030474 9.980810 41 H 4.918316 7.249003 6.647739 6.580807 7.521117 42 H 5.268359 6.497233 2.224435 3.351889 3.512468 43 H 4.667093 6.968244 3.799080 2.601765 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630793 6.149634 0.000000 10 N 15.700084 14.237174 13.664696 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201549 14.603330 13 C 3.608974 2.433222 1.453643 4.891512 12.322253 14 C 4.483402 2.890711 2.442641 3.774996 11.368306 15 C 4.966187 3.797459 3.315753 3.605316 10.973543 16 C 5.589391 4.292451 4.233197 4.026371 11.131539 17 C 6.173276 5.240925 5.159063 4.839123 11.392878 18 C 6.439094 5.905142 5.525941 5.125023 11.274166 19 C 5.693684 5.403456 4.756962 5.071832 11.464021 20 C 4.805055 4.318276 3.555082 4.523866 11.465658 21 C 5.794075 4.354065 3.769415 2.409212 9.945399 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247059 7.169028 2.303136 7.766413 24 C 9.310730 7.570253 7.251710 1.377638 6.860398 25 C 10.641959 8.983432 8.579005 2.458567 5.385952 26 C 11.818002 10.044658 9.751692 3.743064 4.826412 27 C 13.053036 11.344689 10.983423 4.878415 3.505829 28 C 13.233963 11.694336 11.182572 5.072164 2.591219 29 C 12.203707 10.805764 10.184393 4.219818 3.506383 30 C 10.876506 9.433836 8.845779 2.835659 4.827576 31 C 14.593094 13.098937 12.550474 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197467 33 H 2.149049 3.226986 2.129020 7.346408 14.521539 34 H 5.902274 4.281491 4.497591 4.105173 11.208114 35 H 7.472411 6.986918 6.609102 5.580787 11.050931 36 H 6.048108 4.897398 4.045267 2.565996 9.703484 37 H 10.040381 8.016917 8.055385 3.346183 7.734631 38 H 11.857685 9.960254 9.809190 4.102894 5.626936 39 H 13.960910 12.182277 11.890210 5.843237 3.488146 40 H 12.523115 11.279111 10.552419 4.848434 3.489157 41 H 10.101779 8.806668 8.111382 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953964 12.122426 43 H 4.151282 2.777998 2.083207 5.076886 12.376306 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722385 4.145094 2.695377 1.567214 0.000000 16 C 5.119108 5.058555 3.898469 2.589745 1.478807 17 C 5.840231 5.742626 4.984928 3.820047 2.449963 18 C 6.404629 5.876225 5.301486 4.368021 2.816774 19 C 5.879500 4.964884 4.502340 3.883117 2.436574 20 C 4.945182 3.923187 3.175611 2.672040 1.469111 21 C 5.501303 4.801014 2.594304 1.467668 1.580074 22 C 6.623488 6.177550 3.870907 2.617309 2.687447 23 C 8.502751 8.397952 6.064492 4.789600 4.902266 24 C 8.809126 8.383293 6.024071 4.833443 4.741537 25 C 10.211660 9.655734 7.300483 6.185180 5.973819 26 C 11.292597 10.882779 8.498283 7.339367 7.182937 27 C 12.585344 12.073092 9.696014 8.585195 8.356602 28 C 12.903628 12.176253 9.858051 8.844190 8.509097 29 C 11.978360 11.100992 8.854003 7.920746 7.523688 30 C 10.614372 9.797952 7.527552 6.552801 6.198334 31 C 14.300183 13.511608 11.214417 10.236630 9.864617 32 H 1.080583 3.137030 4.464561 4.892512 5.502614 33 H 3.150809 1.079886 2.880078 4.054569 4.431673 34 H 5.195883 5.483389 4.174776 2.766821 2.218762 35 H 7.461599 6.923774 6.344806 5.376467 3.812834 36 H 5.974545 4.904120 2.751063 2.175347 2.208846 37 H 9.267813 9.315380 7.002118 5.728812 5.881809 38 H 11.217758 11.003846 8.617476 7.404308 7.351748 39 H 13.433024 13.014273 10.619998 9.482268 9.289089 40 H 12.408874 11.374625 9.222723 8.393187 7.925135 41 H 9.943199 8.982203 6.796774 5.918966 5.502748 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892871 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639136 3.742176 4.081579 3.659906 2.647774 22 C 3.118970 4.178466 4.709153 4.631646 3.880467 23 C 4.785138 5.668900 6.416716 6.694772 6.158034 24 C 4.863327 5.629859 6.078393 6.235091 5.775628 25 C 6.109166 6.702013 6.964780 7.140313 6.829948 26 C 7.157707 7.722966 8.095723 8.395590 8.120352 27 C 8.362831 8.826856 9.067005 9.361595 9.176829 28 C 8.660542 9.039447 9.057595 9.244994 9.132635 29 C 7.824191 8.191470 8.068137 8.127099 8.012994 30 C 6.522428 6.990647 6.963861 6.999220 6.783731 31 C 10.020199 10.327480 10.262286 10.451573 10.408368 32 H 5.667112 6.319743 7.009581 6.635761 5.801745 33 H 5.513834 6.104635 5.988972 4.901064 3.914425 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396282 4.401357 3.723677 2.718977 37 H 5.620592 6.454102 7.289131 7.668447 7.171263 38 H 7.193178 7.819302 8.373688 8.754117 8.428553 39 H 9.210384 9.666813 9.977707 10.339380 10.163859 40 H 8.327912 8.616971 8.316914 8.281134 8.233469 41 H 5.995877 6.453249 6.283483 6.169635 5.937940 42 H 4.304063 5.235827 5.257138 4.249772 2.949834 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702905 4.228453 32 H 6.332614 7.343033 9.050655 9.479271 10.912341 33 H 5.011422 6.459033 8.787386 8.609847 9.786634 34 H 2.953470 3.075185 4.323905 4.700249 6.035567 35 H 4.926036 5.369083 6.841646 6.420007 7.126916 36 H 1.084759 2.125342 4.475127 3.907336 4.938958 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148674 6.475678 6.206992 7.351033 43 H 3.057452 4.072793 6.035227 6.085977 7.359050 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248398 13.644702 12.777360 11.402823 33 H 11.074525 12.194876 12.175693 11.024124 9.776400 34 H 6.941786 8.218896 8.687061 7.990336 6.669833 35 H 8.193545 9.051952 8.975096 8.017503 7.039213 36 H 6.269779 7.328696 7.303777 6.204585 4.915538 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631301 9.739451 9.746837 8.640127 7.374320 43 H 8.484747 9.690234 9.914069 8.977477 7.664007 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462517 4.166214 0.000000 34 H 10.077527 5.610819 6.084718 0.000000 35 H 10.094168 8.033217 6.981922 4.187721 0.000000 36 H 8.617826 6.902241 4.883702 3.962514 5.180001 37 H 6.628636 9.736496 9.759993 5.033678 7.658876 38 H 4.579181 11.773217 11.295937 6.817625 8.522582 39 H 2.673493 14.053229 13.177073 8.986847 9.937814 40 H 2.673744 13.256425 11.197336 8.613228 8.210638 41 H 4.593721 10.783832 8.886287 6.289831 6.408525 42 H 11.049272 5.198523 2.576441 4.789096 6.246653 43 H 11.269291 4.796672 3.546154 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633195 2.243272 0.000000 39 H 8.332288 4.693942 2.450941 0.000000 40 H 6.513236 6.336644 4.950816 4.297747 0.000000 41 H 4.096843 4.789742 4.289799 4.949459 2.475537 42 H 2.495794 7.477383 8.881636 10.716321 8.886674 43 H 3.193497 6.906277 8.548531 10.574667 9.391778 41 42 43 41 H 0.000000 42 H 6.535971 0.000000 43 H 7.008024 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200908 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3193263447 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000032 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1936 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2217 163. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 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 -0.000000998 -0.000000021 -0.000000481 2 9 0.000000666 0.000001950 -0.000000427 3 9 0.000001148 -0.000000203 0.000000692 4 8 -0.000000469 -0.000000031 -0.000000276 5 1 -0.000000423 0.000000036 -0.000000161 6 7 0.000000881 -0.000000134 0.000000309 7 7 0.000000104 -0.000000034 0.000000094 8 7 0.000000354 -0.000000473 0.000000314 9 7 -0.000000427 -0.000000188 0.000000011 10 7 -0.000000572 -0.000000618 -0.000000352 11 6 0.000000259 -0.000000093 0.000000255 12 6 0.000000901 -0.000000593 0.000000784 13 6 0.000000251 -0.000000684 0.000000340 14 6 -0.000000004 -0.000000330 0.000000047 15 6 0.000000682 0.000000509 0.000000072 16 6 0.000000319 0.000000882 -0.000000158 17 6 0.000000551 0.000001308 -0.000000234 18 6 0.000001413 0.000001316 0.000000080 19 6 0.000001716 0.000000621 0.000000409 20 6 0.000001165 0.000000444 0.000000289 21 6 0.000000179 -0.000000245 0.000000211 22 6 -0.000000357 -0.000000150 -0.000000037 23 6 -0.000001088 0.000000149 -0.000000561 24 6 -0.000000734 -0.000000112 -0.000000315 25 6 -0.000000703 -0.000000175 -0.000000248 26 6 -0.000001154 -0.000000053 -0.000000580 27 6 -0.000001194 -0.000000194 -0.000000476 28 6 -0.000000680 -0.000000419 -0.000000214 29 6 -0.000000139 -0.000000407 0.000000052 30 6 -0.000000207 -0.000000494 0.000000013 31 6 -0.000000717 -0.000000238 0.000000299 32 1 0.000000156 0.000000272 -0.000000069 33 1 0.000001242 -0.000000701 0.000000824 34 1 -0.000000126 0.000000881 -0.000000416 35 1 0.000001504 0.000001634 0.000000130 36 1 0.000000389 -0.000000552 0.000000399 37 1 -0.000001574 0.000000199 -0.000000806 38 1 -0.000001602 0.000000080 -0.000000740 39 1 -0.000001567 -0.000000058 -0.000000654 40 1 0.000000208 -0.000000617 0.000000346 41 1 0.000000171 -0.000000480 0.000000260 42 1 0.000000593 -0.000000909 0.000000621 43 1 -0.000000117 -0.000001074 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001950 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 0.000000294 RMS 0.000000060 Search for a local minimum. Step number 227 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 2.96D-11 DEPred=-5.15D-12 R=-5.74D+00 Trust test=-5.74D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00080 0.00198 0.00240 0.00388 0.00997 Eigenvalues --- 0.01212 0.01526 0.01581 0.01627 0.01824 Eigenvalues --- 0.01876 0.01967 0.01991 0.02048 0.02117 Eigenvalues --- 0.02140 0.02170 0.02189 0.02196 0.02218 Eigenvalues --- 0.02233 0.02240 0.02256 0.02311 0.02456 Eigenvalues --- 0.02463 0.02541 0.02590 0.02653 0.02884 Eigenvalues --- 0.03360 0.03873 0.04337 0.05362 0.05617 Eigenvalues --- 0.05812 0.05882 0.06643 0.06749 0.07516 Eigenvalues --- 0.07832 0.08638 0.09200 0.10198 0.12627 Eigenvalues --- 0.13152 0.14365 0.15843 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16049 0.16147 Eigenvalues --- 0.16805 0.17869 0.19829 0.20569 0.21280 Eigenvalues --- 0.22019 0.22539 0.22838 0.22915 0.24008 Eigenvalues --- 0.24290 0.24338 0.24487 0.24782 0.25005 Eigenvalues --- 0.25258 0.25917 0.26182 0.27411 0.28404 Eigenvalues --- 0.29545 0.29958 0.31378 0.32008 0.32533 Eigenvalues --- 0.33229 0.33885 0.34510 0.35048 0.35125 Eigenvalues --- 0.35314 0.35368 0.35434 0.35472 0.35488 Eigenvalues --- 0.35547 0.35664 0.35786 0.35864 0.35991 Eigenvalues --- 0.36040 0.36236 0.36942 0.40908 0.42526 Eigenvalues --- 0.42773 0.44038 0.44834 0.46065 0.46655 Eigenvalues --- 0.47007 0.48276 0.48530 0.49753 0.50046 Eigenvalues --- 0.51153 0.52076 0.52087 0.53270 0.54265 Eigenvalues --- 0.55074 0.56322 0.57255 0.59567 0.60717 Eigenvalues --- 0.65055 0.67868 1.41697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-6.66626256D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23235 0.76765 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 -0.00000 2.60633 R7 2.55814 0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 -0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 -0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 0.00000 -0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 -0.00000 0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 -0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 0.00000 2.70934 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R47 2.04567 0.00000 -0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 -0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 -0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 0.00000 -0.00000 2.03223 A27 2.15126 0.00000 -0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 -0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 0.00000 2.10770 A35 2.07249 0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 -0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 0.00000 -0.00000 0.00000 0.00000 2.02652 A46 2.14696 -0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 -0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 -0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 -0.00000 0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 0.00000 1.73458 D7 2.95563 -0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02772 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18530 D23 2.25165 -0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 0.00000 0.00000 -3.12562 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 -0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92430 0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 0.00000 -0.00000 0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 0.00000 0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 -0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 -0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 -0.00000 0.00000 0.00000 -2.56588 D61 2.31372 0.00000 0.00000 -0.00000 0.00000 2.31373 D62 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 -0.00000 0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 0.00000 -0.24084 D75 -0.09335 0.00000 0.00002 0.00000 0.00002 -0.09333 D76 3.02132 0.00000 0.00001 0.00000 0.00002 3.02134 D77 1.24513 0.00000 0.00002 0.00000 0.00002 1.24515 D78 -1.92339 0.00000 0.00001 0.00000 0.00002 -1.92337 D79 -2.68967 -0.00000 0.00002 0.00000 0.00002 -2.68965 D80 0.42500 0.00000 0.00001 0.00000 0.00001 0.42501 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13932 -0.00000 -0.00002 0.00000 -0.00002 -3.13934 D86 0.00226 -0.00000 -0.00002 0.00000 -0.00002 0.00224 D87 0.00172 -0.00000 -0.00002 0.00000 -0.00002 0.00170 D88 -3.13987 -0.00000 -0.00002 0.00000 -0.00002 -3.13989 D89 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D90 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00051 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D95 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 -0.00000 0.00000 -0.00039 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D103 3.14150 0.00000 0.00000 -0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000067 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.044631D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728869 5.277924 7.316794 2 9 0 -1.125670 7.880302 3.771386 3 9 0 3.832358 9.717973 3.954472 4 8 0 3.138753 5.678176 4.877470 5 1 0 3.377170 5.429822 3.958307 6 7 0 5.322731 7.403095 0.970475 7 7 0 4.498321 5.999977 2.520852 8 7 0 4.998404 7.112432 3.111058 9 7 0 2.015991 7.547906 8.471431 10 7 0 -0.444570 9.372470 15.439494 11 6 0 4.713134 6.224594 1.238921 12 6 0 5.480121 7.934858 2.169653 13 6 0 4.933349 7.261400 4.555583 14 6 0 3.529281 6.988485 5.058572 15 6 0 2.380149 8.044998 4.919172 16 6 0 1.043548 7.521088 4.564363 17 6 0 0.089432 8.349155 4.105278 18 6 0 0.282133 9.779889 4.196191 19 6 0 1.557715 10.217346 4.183373 20 6 0 2.589035 9.396518 4.382474 21 6 0 3.037549 7.616462 6.290600 22 6 0 2.288302 6.928975 7.362208 23 6 0 1.086637 5.483343 8.893712 24 6 0 1.331615 6.744128 9.356563 25 6 0 0.942205 7.293466 10.668428 26 6 0 0.248409 6.521614 11.607178 27 6 0 -0.110399 7.050917 12.833816 28 6 0 0.222762 8.373320 13.143675 29 6 0 0.915650 9.154593 12.215048 30 6 0 1.269343 8.614582 10.990494 31 6 0 -0.146569 8.926238 14.413885 32 1 0 4.420054 5.514105 0.479336 33 1 0 5.925473 8.891639 2.398534 34 1 0 0.837040 6.467185 4.690633 35 1 0 -0.579600 10.399864 4.437302 36 1 0 3.644154 8.421701 6.691003 37 1 0 0.576014 4.668831 9.384851 38 1 0 -0.017438 5.494990 11.384237 39 1 0 -0.647658 6.444917 13.553932 40 1 0 1.173688 10.179454 12.455498 41 1 0 1.805974 9.213380 10.265704 42 1 0 5.276784 8.258772 4.810324 43 1 0 5.594752 6.525112 5.018721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243155 0.000000 3 F 5.953479 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129850 4.312244 0.981520 0.000000 6 N 7.596575 7.046609 4.060062 4.796844 4.075065 7 N 5.585005 6.060423 4.040082 2.739640 1.910061 8 N 5.634137 6.207249 2.976550 2.938640 2.485440 9 N 2.562897 5.663121 5.330225 4.203931 5.167918 10 N 9.352401 11.782835 12.260393 11.749229 12.726658 11 C 6.836853 6.576198 4.511505 4.002035 3.132335 12 C 6.901033 6.797426 3.013337 4.231653 3.727854 13 C 4.671954 6.140824 2.758308 2.414702 2.476512 14 C 3.356645 4.911289 2.959898 1.379209 1.913936 15 C 3.718797 3.692600 2.416279 2.485773 2.959132 16 C 3.616258 2.337382 3.602184 2.807889 3.191628 17 C 4.736460 1.344537 3.988220 4.126593 4.399242 18 C 5.665588 2.402249 3.558983 5.044647 5.344055 19 C 5.851966 3.582187 2.340037 4.856492 5.126545 20 C 5.129614 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873237 3.241229 2.400861 3.215016 22 C 1.743846 5.045218 4.666399 2.908898 3.875517 23 C 1.715031 6.072720 7.061669 4.514348 5.441289 24 C 2.543270 6.206717 6.654326 4.946138 5.920546 25 C 3.989323 7.224242 7.701197 6.400717 7.377530 26 C 4.705945 8.070549 9.034673 7.372547 8.335849 27 C 6.079798 9.156762 10.074784 8.703152 9.672939 28 C 6.767746 9.481621 9.963872 9.170439 10.148175 29 C 6.299427 8.779876 8.778479 8.418296 9.386521 30 C 4.984027 7.641385 7.569157 7.034646 8.002330 31 C 8.197326 10.738500 11.218646 10.596530 11.574142 32 H 7.351808 6.869609 5.485841 4.583910 3.632899 33 H 7.406734 7.254387 2.735854 4.923137 4.572846 34 H 3.017684 2.587305 4.481237 2.440353 2.839838 35 H 6.313063 2.662673 4.490376 6.026129 6.370776 36 H 3.734068 5.618585 3.033867 3.327350 4.060819 37 H 2.444776 6.687321 8.098558 5.282319 6.154101 38 H 4.431794 8.054402 9.373149 7.234163 8.165295 39 H 6.775813 9.898839 11.087519 9.497673 10.454935 40 H 7.123166 9.272914 8.919021 9.030476 9.980811 41 H 4.918316 7.248986 6.647744 6.580808 7.521118 42 H 5.268353 6.497233 2.224436 3.351889 3.512467 43 H 4.667084 6.968246 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149636 0.000000 10 N 15.700086 14.237176 13.664702 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201551 14.603334 13 C 3.608974 2.433222 1.453643 4.891516 12.322262 14 C 4.483402 2.890711 2.442641 3.774997 11.368308 15 C 4.966189 3.797460 3.315753 3.605309 10.973532 16 C 5.589397 4.292455 4.233200 4.026356 11.131513 17 C 6.173284 5.240930 5.159066 4.839104 11.392840 18 C 6.439100 5.905144 5.525943 5.125006 11.274128 19 C 5.693687 5.403456 4.756963 5.071821 11.463997 20 C 4.805056 4.318275 3.555082 4.523861 11.465646 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247057 7.169026 2.303136 7.766413 24 C 9.310731 7.570253 7.251712 1.377638 6.860398 25 C 10.641960 8.983433 8.579007 2.458567 5.385952 26 C 11.818003 10.044659 9.751696 3.743064 4.826412 27 C 13.053037 11.344691 10.983428 4.878415 3.505829 28 C 13.233964 11.694338 11.182576 5.072164 2.591219 29 C 12.203709 10.805765 10.184397 4.219818 3.506383 30 C 10.876508 9.433838 8.845782 2.835659 4.827576 31 C 14.593096 13.098940 12.550479 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590078 16.197465 33 H 2.149049 3.226985 2.129020 7.346410 14.521546 34 H 5.902281 4.281496 4.497594 4.105157 11.208087 35 H 7.472417 6.986921 6.609105 5.580767 11.050883 36 H 6.048108 4.897398 4.045267 2.566000 9.703490 37 H 10.040380 8.016915 8.055383 3.346183 7.734631 38 H 11.857685 9.960255 9.809194 4.102894 5.626936 39 H 13.960910 12.182279 11.890215 5.843238 3.488146 40 H 12.523117 11.279113 10.552423 4.848434 3.489157 41 H 10.101781 8.806669 8.111384 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953969 12.122437 43 H 4.151282 2.777999 2.083207 5.076893 12.376323 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722387 4.145096 2.695377 1.567214 0.000000 16 C 5.119113 5.058559 3.898470 2.589745 1.478807 17 C 5.840238 5.742632 4.984930 3.820047 2.449963 18 C 6.404633 5.876229 5.301486 4.368021 2.816774 19 C 5.879501 4.964886 4.502340 3.883117 2.436574 20 C 4.945182 3.923188 3.175611 2.672040 1.469111 21 C 5.501304 4.801015 2.594304 1.467668 1.580074 22 C 6.623489 6.177551 3.870907 2.617309 2.687446 23 C 8.502750 8.397952 6.064490 4.789599 4.902266 24 C 8.809126 8.383294 6.024074 4.833443 4.741532 25 C 10.211660 9.655737 7.300489 6.185181 5.973812 26 C 11.292597 10.882782 8.498290 7.339368 7.182927 27 C 12.585344 12.073096 9.696022 8.585196 8.356591 28 C 12.903629 12.176257 9.858059 8.844192 8.509087 29 C 11.978361 11.100996 8.854009 7.920747 7.523680 30 C 10.614373 9.797955 7.527557 6.552802 6.198328 31 C 14.300184 13.511613 11.214426 10.236632 9.864606 32 H 1.080583 3.137030 4.464561 4.892512 5.502615 33 H 3.150809 1.079886 2.880078 4.054570 4.431675 34 H 5.195889 5.483394 4.174777 2.766820 2.218763 35 H 7.461605 6.923778 6.344805 5.376467 3.812834 36 H 5.974545 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002115 5.728811 5.881811 38 H 11.217757 11.003848 8.617483 7.404308 7.351736 39 H 13.433023 13.014277 10.620008 9.482269 9.289077 40 H 12.408875 11.374629 9.222730 8.393189 7.925128 41 H 9.943200 8.982206 6.796777 5.918967 5.502744 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639134 3.742175 4.081579 3.659906 2.647775 22 C 3.118965 4.178461 4.709149 4.631644 3.880467 23 C 4.785135 5.668898 6.416715 6.694773 6.158036 24 C 4.863314 5.629843 6.078379 6.235083 5.775625 25 C 6.109148 6.701988 6.964757 7.140299 6.829941 26 C 7.157684 7.722933 8.095692 8.395570 8.120342 27 C 8.362805 8.826820 9.066970 9.361573 9.176817 28 C 8.660519 9.039413 9.057562 9.244974 9.132625 29 C 7.824172 8.191443 8.068110 8.127084 8.012987 30 C 6.522413 6.990626 6.963841 6.999207 6.783726 31 C 10.020174 10.327444 10.262250 10.451550 10.408357 32 H 5.667117 6.319751 7.009587 6.635763 5.801745 33 H 5.513838 6.104640 5.988976 4.901067 3.914427 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396281 4.401357 3.723678 2.718980 37 H 5.620593 6.454103 7.289134 7.668450 7.171267 38 H 7.193153 7.819267 8.373656 8.754096 8.428542 39 H 9.210356 9.666772 9.977668 10.339355 10.163846 40 H 8.327896 8.616947 8.316891 8.281120 8.233463 41 H 5.995868 6.453236 6.283471 6.169629 5.937939 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102786 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332615 7.343034 9.050654 9.479270 10.912339 33 H 5.011423 6.459034 8.787386 8.609849 9.786637 34 H 2.953468 3.075178 4.323900 4.700234 6.035547 35 H 4.926034 5.369079 6.841645 6.419991 7.126888 36 H 1.084759 2.125342 4.475127 3.907339 4.938963 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475677 6.206996 7.351039 43 H 3.057451 4.072794 6.035225 6.085982 7.359060 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926716 13.248395 13.644701 12.777360 11.402823 33 H 11.074529 12.194881 12.175698 11.024129 9.776405 34 H 6.941761 8.218870 8.687037 7.990317 6.669816 35 H 8.193507 9.051909 8.975054 8.017469 7.039187 36 H 6.269784 7.328702 7.303783 6.204590 4.915542 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631309 9.739460 9.746846 8.640134 7.374326 43 H 8.484761 9.690250 9.914083 8.977488 7.664015 31 32 33 34 35 31 C 0.000000 32 H 15.055508 0.000000 33 H 13.462523 4.166214 0.000000 34 H 10.077502 5.610826 6.084722 0.000000 35 H 10.094122 8.033223 6.981926 4.187721 0.000000 36 H 8.617832 6.902241 4.883702 3.962512 5.180000 37 H 6.628636 9.736495 9.759992 5.033676 7.658879 38 H 4.579181 11.773214 11.295941 6.817597 8.522542 39 H 2.673493 14.053226 13.177079 8.986817 9.937765 40 H 2.673744 13.256426 11.197341 8.613210 8.210607 41 H 4.593721 10.783832 8.886290 6.289820 6.408508 42 H 11.049282 5.198523 2.576441 4.789095 6.246651 43 H 11.269307 4.796672 3.546153 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633200 2.243272 0.000000 39 H 8.332294 4.693942 2.450941 0.000000 40 H 6.513240 6.336644 4.950816 4.297747 0.000000 41 H 4.096846 4.789742 4.289799 4.949459 2.475537 42 H 2.495792 7.477380 8.881645 10.716332 8.886681 43 H 3.193495 6.906273 8.548546 10.574684 9.391788 41 42 43 41 H 0.000000 42 H 6.535975 0.000000 43 H 7.008028 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200914 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3196845869 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2229 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2664. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 2335 1821. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001096 0.000000150 -0.000000529 2 9 0.000000595 0.000001911 -0.000000505 3 9 0.000001326 -0.000000130 0.000000699 4 8 -0.000000457 -0.000000026 -0.000000218 5 1 -0.000000423 0.000000042 -0.000000191 6 7 0.000000883 -0.000000220 0.000000466 7 7 0.000000037 -0.000000177 0.000000058 8 7 0.000000397 -0.000000437 0.000000383 9 7 -0.000000146 -0.000000246 -0.000000021 10 7 -0.000000573 -0.000000529 -0.000000092 11 6 0.000000361 0.000000001 0.000000165 12 6 0.000000872 -0.000000490 0.000000547 13 6 0.000000189 -0.000000704 0.000000397 14 6 0.000000042 -0.000000191 0.000000141 15 6 0.000000457 0.000000288 0.000000077 16 6 0.000000348 0.000000929 -0.000000164 17 6 0.000000799 0.000001382 -0.000000172 18 6 0.000001305 0.000001232 0.000000064 19 6 0.000001570 0.000000781 0.000000388 20 6 0.000001152 0.000000252 0.000000438 21 6 0.000000120 -0.000000266 0.000000198 22 6 -0.000000330 -0.000000147 -0.000000141 23 6 -0.000001214 0.000000085 -0.000000609 24 6 -0.000000736 -0.000000121 -0.000000256 25 6 -0.000000720 -0.000000168 -0.000000250 26 6 -0.000001169 -0.000000094 -0.000000485 27 6 -0.000001098 -0.000000082 -0.000000399 28 6 -0.000000669 -0.000000360 -0.000000109 29 6 -0.000000257 -0.000000482 0.000000151 30 6 -0.000000266 -0.000000381 0.000000030 31 6 -0.000000633 -0.000000451 -0.000000202 32 1 0.000000176 0.000000256 -0.000000025 33 1 0.000001239 -0.000000713 0.000000845 34 1 -0.000000111 0.000000959 -0.000000432 35 1 0.000001546 0.000001603 0.000000078 36 1 0.000000359 -0.000000566 0.000000376 37 1 -0.000001615 0.000000195 -0.000000794 38 1 -0.000001547 0.000000052 -0.000000729 39 1 -0.000001479 -0.000000084 -0.000000653 40 1 0.000000172 -0.000000624 0.000000304 41 1 0.000000109 -0.000000457 0.000000213 42 1 0.000000608 -0.000000893 0.000000616 43 1 -0.000000125 -0.000001078 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 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 0.000000303 RMS 0.000000059 Search for a local minimum. Step number 228 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -7.28D-12 DEPred=-2.04D-11 R= 3.56D-01 Trust test= 3.56D-01 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00080 0.00198 0.00240 0.00388 0.00997 Eigenvalues --- 0.01212 0.01526 0.01581 0.01627 0.01824 Eigenvalues --- 0.01876 0.01967 0.01991 0.02048 0.02117 Eigenvalues --- 0.02140 0.02170 0.02189 0.02196 0.02218 Eigenvalues --- 0.02233 0.02240 0.02256 0.02311 0.02456 Eigenvalues --- 0.02463 0.02541 0.02590 0.02653 0.02884 Eigenvalues --- 0.03360 0.03873 0.04337 0.05362 0.05617 Eigenvalues --- 0.05812 0.05882 0.06643 0.06749 0.07516 Eigenvalues --- 0.07832 0.08638 0.09200 0.10198 0.12627 Eigenvalues --- 0.13152 0.14365 0.15843 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16049 0.16147 Eigenvalues --- 0.16805 0.17869 0.19829 0.20569 0.21280 Eigenvalues --- 0.22019 0.22539 0.22838 0.22915 0.24008 Eigenvalues --- 0.24290 0.24338 0.24487 0.24782 0.25005 Eigenvalues --- 0.25258 0.25917 0.26182 0.27411 0.28404 Eigenvalues --- 0.29545 0.29958 0.31378 0.32008 0.32533 Eigenvalues --- 0.33229 0.33885 0.34510 0.35048 0.35125 Eigenvalues --- 0.35314 0.35368 0.35434 0.35472 0.35488 Eigenvalues --- 0.35547 0.35664 0.35786 0.35864 0.35991 Eigenvalues --- 0.36040 0.36236 0.36942 0.40908 0.42526 Eigenvalues --- 0.42773 0.44038 0.44834 0.46065 0.46655 Eigenvalues --- 0.47007 0.48276 0.48530 0.49753 0.50046 Eigenvalues --- 0.51153 0.52076 0.52087 0.53270 0.54265 Eigenvalues --- 0.55074 0.56322 0.57255 0.59567 0.60717 Eigenvalues --- 0.65055 0.67868 1.41697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-9.80983993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44790 0.55210 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 0.00000 0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 -0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 0.00000 -0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 -0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 -0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 -0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 -0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 0.00000 -0.00000 1.97106 A22 2.00552 0.00000 -0.00000 0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 -0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 0.00000 -0.00000 2.10770 A35 2.07249 0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 -0.00000 0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11432 A43 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 0.00000 -0.00000 0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 -0.00000 1.94048 A49 1.98895 0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 -0.00000 2.09899 A52 1.93387 0.00000 -0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 -0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 0.00000 -0.00000 0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 -0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00000 -3.02772 D22 1.18530 -0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00000 -0.00000 2.25165 D24 0.09529 -0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 0.00000 -0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 -0.00000 0.00000 0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 -0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 -0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 -0.00000 0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 0.00000 -0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 -0.00000 0.00000 -2.36108 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 0.00000 -0.00000 -2.56588 D61 2.31373 0.00000 -0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09333 -0.00000 -0.00001 0.00000 -0.00001 -0.09333 D76 3.02134 -0.00000 -0.00001 0.00000 -0.00001 3.02133 D77 1.24515 -0.00000 -0.00001 0.00000 -0.00001 1.24514 D78 -1.92337 -0.00000 -0.00001 0.00000 -0.00001 -1.92338 D79 -2.68965 0.00000 -0.00001 0.00000 -0.00001 -2.68966 D80 0.42501 -0.00000 -0.00001 0.00000 -0.00001 0.42501 D81 0.00549 0.00000 0.00000 -0.00000 0.00000 0.00549 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13934 0.00000 0.00001 0.00000 0.00001 -3.13933 D86 0.00224 0.00000 0.00001 0.00000 0.00001 0.00226 D87 0.00170 0.00000 0.00001 0.00000 0.00001 0.00172 D88 -3.13989 0.00000 0.00001 0.00000 0.00001 -3.13988 D89 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D90 0.00051 -0.00000 0.00000 -0.00000 0.00000 0.00051 D91 0.00021 -0.00000 0.00000 -0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D93 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D94 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D95 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14150 D104 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 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 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.440466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728855 5.277929 7.316789 2 9 0 -1.125668 7.880303 3.771372 3 9 0 3.832360 9.717973 3.954474 4 8 0 3.138750 5.678177 4.877471 5 1 0 3.377169 5.429822 3.958309 6 7 0 5.322735 7.403093 0.970480 7 7 0 4.498325 5.999975 2.520856 8 7 0 4.998406 7.112431 3.111062 9 7 0 2.015988 7.547907 8.471431 10 7 0 -0.444556 9.372465 15.439502 11 6 0 4.713140 6.224592 1.238925 12 6 0 5.480124 7.934857 2.169657 13 6 0 4.933348 7.261400 4.555587 14 6 0 3.529279 6.988486 5.058573 15 6 0 2.380146 8.044999 4.919169 16 6 0 1.043547 7.521090 4.564357 17 6 0 0.089433 8.349157 4.105267 18 6 0 0.282134 9.779890 4.196179 19 6 0 1.557716 10.217347 4.183366 20 6 0 2.589035 9.396519 4.382471 21 6 0 3.037544 7.616464 6.290600 22 6 0 2.288295 6.928978 7.362206 23 6 0 1.086626 5.483347 8.893708 24 6 0 1.331610 6.744130 9.356562 25 6 0 0.942204 7.293466 10.668429 26 6 0 0.248419 6.521610 11.607184 27 6 0 -0.110386 7.050912 12.833824 28 6 0 0.222768 8.373318 13.143680 29 6 0 0.915647 9.154594 12.215048 30 6 0 1.269336 8.614584 10.990493 31 6 0 -0.146558 8.926234 14.413891 32 1 0 4.420062 5.514102 0.479340 33 1 0 5.925473 8.891639 2.398538 34 1 0 0.837039 6.467187 4.690627 35 1 0 -0.579600 10.399866 4.437286 36 1 0 3.644148 8.421703 6.691003 37 1 0 0.575999 4.668836 9.384846 38 1 0 -0.017423 5.494984 11.384245 39 1 0 -0.647637 6.444909 13.553943 40 1 0 1.173679 10.179457 12.455496 41 1 0 1.805959 9.213385 10.265699 42 1 0 5.276783 8.258772 4.810328 43 1 0 5.594749 6.525112 5.018726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243151 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129849 4.312245 0.981520 0.000000 6 N 7.596574 7.046604 4.060063 4.796843 4.075065 7 N 5.585005 6.060422 4.040084 2.739640 1.910062 8 N 5.634137 6.207247 2.976551 2.938640 2.485440 9 N 2.562897 5.663130 5.330225 4.203931 5.167917 10 N 9.352401 11.782857 12.260394 11.749228 12.726657 11 C 6.836852 6.576195 4.511506 4.002035 3.132335 12 C 6.901032 6.797422 3.013336 4.231653 3.727854 13 C 4.671956 6.140823 2.758308 2.414702 2.476512 14 C 3.356645 4.911288 2.959898 1.379209 1.913936 15 C 3.718795 3.692600 2.416279 2.485773 2.959132 16 C 3.616255 2.337382 3.602184 2.807889 3.191627 17 C 4.736456 1.344537 3.988220 4.126592 4.399241 18 C 5.665586 2.402249 3.558983 5.044647 5.344054 19 C 5.851964 3.582187 2.340037 4.856492 5.126545 20 C 5.129612 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873238 3.241228 2.400860 3.215016 22 C 1.743846 5.045221 4.666398 2.908898 3.875517 23 C 1.715031 6.072724 7.061668 4.514348 5.441288 24 C 2.543270 6.206727 6.654326 4.946137 5.920545 25 C 3.989323 7.224256 7.701197 6.400717 7.377529 26 C 4.705945 8.070571 9.034674 7.372546 8.335848 27 C 6.079798 9.156786 10.074786 8.703151 9.672938 28 C 6.767746 9.481640 9.963873 9.170439 10.148175 29 C 6.299427 8.779889 8.778479 8.418296 9.386520 30 C 4.984027 7.641395 7.569156 7.034645 8.002329 31 C 8.197326 10.738522 11.218647 10.596529 11.574141 32 H 7.351808 6.869607 5.485844 4.583910 3.632899 33 H 7.406733 7.254382 2.735852 4.923136 4.572845 34 H 3.017681 2.587305 4.481237 2.440353 2.839838 35 H 6.313061 2.662673 4.490376 6.026129 6.370775 36 H 3.734069 5.618585 3.033864 3.327350 4.060819 37 H 2.444776 6.687323 8.098556 5.282319 6.154100 38 H 4.431794 8.054427 9.373151 7.234162 8.165294 39 H 6.775813 9.898867 11.087521 9.497672 10.454934 40 H 7.123166 9.272924 8.919020 9.030475 9.980811 41 H 4.918316 7.248988 6.647742 6.580808 7.521118 42 H 5.268355 6.497233 2.224435 3.351889 3.512467 43 H 4.667086 6.968245 3.799080 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630794 6.149635 0.000000 10 N 15.700085 14.237176 13.664700 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197962 1.339657 7.201550 14.603333 13 C 3.608974 2.433222 1.453643 4.891514 12.322258 14 C 4.483402 2.890711 2.442641 3.774997 11.368307 15 C 4.966188 3.797461 3.315753 3.605312 10.973537 16 C 5.589394 4.292455 4.233199 4.026362 11.131524 17 C 6.173280 5.240929 5.159065 4.839112 11.392857 18 C 6.439096 5.905144 5.525942 5.125015 11.274147 19 C 5.693684 5.403457 4.756962 5.071827 11.464010 20 C 4.805055 4.318276 3.555082 4.523864 11.465653 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247057 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860398 25 C 10.641959 8.983433 8.579006 2.458567 5.385952 26 C 11.818002 10.044658 9.751694 3.743064 4.826412 27 C 13.053037 11.344690 10.983425 4.878415 3.505829 28 C 13.233964 11.694337 11.182574 5.072164 2.591219 29 C 12.203709 10.805765 10.184396 4.219818 3.506383 30 C 10.876507 9.433838 8.845782 2.835659 4.827576 31 C 14.593095 13.098939 12.550477 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197466 33 H 2.149049 3.226985 2.129020 7.346409 14.521543 34 H 5.902278 4.281496 4.497593 4.105163 11.208098 35 H 7.472413 6.986921 6.609103 5.580777 11.050907 36 H 6.048108 4.897398 4.045267 2.565999 9.703488 37 H 10.040379 8.016915 8.055383 3.346183 7.734631 38 H 11.857684 9.960254 9.809191 4.102894 5.626935 39 H 13.960910 12.182277 11.890212 5.843237 3.488146 40 H 12.523117 11.279113 10.552423 4.848434 3.489157 41 H 10.101781 8.806670 8.111384 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953967 12.122433 43 H 4.151282 2.777998 2.083207 5.076890 12.376316 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722387 4.145094 2.695377 1.567214 0.000000 16 C 5.119112 5.058557 3.898470 2.589745 1.478807 17 C 5.840236 5.742628 4.984929 3.820047 2.449963 18 C 6.404632 5.876226 5.301486 4.368021 2.816774 19 C 5.879500 4.964883 4.502340 3.883117 2.436574 20 C 4.945182 3.923186 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623488 6.177550 3.870907 2.617309 2.687447 23 C 8.502749 8.397951 6.064490 4.789599 4.902267 24 C 8.809125 8.383293 6.024072 4.833443 4.741534 25 C 10.211660 9.655735 7.300486 6.185180 5.973815 26 C 11.292596 10.882780 8.498286 7.339368 7.182932 27 C 12.585344 12.073094 9.696018 8.585195 8.356597 28 C 12.903629 12.176256 9.858055 8.844191 8.509092 29 C 11.978361 11.100995 8.854008 7.920747 7.523683 30 C 10.614373 9.797954 7.527556 6.552801 6.198330 31 C 14.300184 13.511611 11.214423 10.236631 9.864611 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054568 4.431672 34 H 5.195888 5.483391 4.174777 2.766820 2.218763 35 H 7.461603 6.923775 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267811 9.315378 7.002115 5.728811 5.881810 38 H 11.217757 11.003846 8.617478 7.404307 7.351743 39 H 13.433023 13.014275 10.620002 9.482268 9.289084 40 H 12.408875 11.374628 9.222728 8.393188 7.925130 41 H 9.943200 8.982205 6.796778 5.918967 5.502744 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639135 3.742176 4.081580 3.659907 2.647775 22 C 3.118967 4.178464 4.709152 4.631646 3.880467 23 C 4.785137 5.668900 6.416718 6.694774 6.158036 24 C 4.863320 5.629851 6.078387 6.235088 5.775627 25 C 6.109156 6.702000 6.964770 7.140307 6.829945 26 C 7.157695 7.722950 8.095710 8.395582 8.120349 27 C 8.362817 8.826838 9.066989 9.361586 9.176825 28 C 8.660528 9.039429 9.057579 9.244985 9.132630 29 C 7.824179 8.191453 8.068122 8.127091 8.012990 30 C 6.522418 6.990633 6.963849 6.999213 6.783729 31 C 10.020185 10.327461 10.262268 10.451563 10.408363 32 H 5.667116 6.319749 7.009585 6.635763 5.801746 33 H 5.513835 6.104636 5.988971 4.901063 3.914424 34 H 1.081342 2.107931 3.395056 3.852323 3.427163 35 H 3.307281 2.182487 1.088618 2.160071 3.324148 36 H 3.478053 4.396282 4.401358 3.723678 2.718979 37 H 5.620593 6.454104 7.289135 7.668451 7.171266 38 H 7.193166 7.819287 8.373676 8.754110 8.428549 39 H 9.210371 9.666794 9.977691 10.339371 10.163855 40 H 8.327900 8.616955 8.316899 8.281126 8.233465 41 H 5.995869 6.453238 6.283473 6.169630 5.937939 42 H 4.304063 5.235827 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621678 5.702906 4.228453 32 H 6.332615 7.343034 9.050654 9.479271 10.912340 33 H 5.011422 6.459033 8.787385 8.609847 9.786635 34 H 2.953469 3.075180 4.323902 4.700240 6.035555 35 H 4.926035 5.369082 6.841649 6.420000 7.126903 36 H 1.084759 2.125342 4.475127 3.907338 4.938961 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475677 6.206994 7.351037 43 H 3.057452 4.072793 6.035225 6.085979 7.359055 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926717 13.248396 13.644702 12.777361 11.402824 33 H 11.074526 12.194878 12.175696 11.024127 9.776403 34 H 6.941772 8.218881 8.687046 7.990323 6.669821 35 H 8.193529 9.051933 8.975075 8.017484 7.039198 36 H 6.269781 7.328699 7.303781 6.204589 4.915541 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631305 9.739455 9.746842 8.640132 7.374325 43 H 8.484753 9.690241 9.914077 8.977484 7.664012 31 32 33 34 35 31 C 0.000000 32 H 15.055509 0.000000 33 H 13.462521 4.166214 0.000000 34 H 10.077512 5.610825 6.084719 0.000000 35 H 10.094145 8.033221 6.981921 4.187721 0.000000 36 H 8.617830 6.902242 4.883701 3.962512 5.180001 37 H 6.628636 9.736494 9.759991 5.033677 7.658881 38 H 4.579181 11.773215 11.295938 6.817611 8.522567 39 H 2.673493 14.053227 13.177075 8.986831 9.937794 40 H 2.673744 13.256426 11.197340 8.613215 8.210618 41 H 4.593721 10.783833 8.886289 6.289821 6.408512 42 H 11.049278 5.198523 2.576441 4.789095 6.246652 43 H 11.269300 4.796671 3.546155 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633197 2.243272 0.000000 39 H 8.332291 4.693942 2.450941 0.000000 40 H 6.513239 6.336644 4.950816 4.297747 0.000000 41 H 4.096846 4.789742 4.289799 4.949459 2.475537 42 H 2.495793 7.477380 8.881640 10.716326 8.886680 43 H 3.193496 6.906273 8.548536 10.574674 9.391786 41 42 43 41 H 0.000000 42 H 6.535976 0.000000 43 H 7.008029 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200911 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3195143842 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000014 0.000009 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3322 3215. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2828 2679. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000999 0.000000105 -0.000000476 2 9 0.000000592 0.000001932 -0.000000457 3 9 0.000001402 -0.000000122 0.000000632 4 8 -0.000000453 -0.000000015 -0.000000194 5 1 -0.000000424 0.000000035 -0.000000216 6 7 0.000000860 -0.000000204 0.000000472 7 7 0.000000012 -0.000000168 0.000000063 8 7 0.000000413 -0.000000457 0.000000349 9 7 -0.000000270 -0.000000245 -0.000000056 10 7 -0.000000613 -0.000000516 -0.000000130 11 6 0.000000325 -0.000000001 0.000000157 12 6 0.000000922 -0.000000486 0.000000582 13 6 0.000000227 -0.000000713 0.000000395 14 6 0.000000014 -0.000000207 0.000000094 15 6 0.000000469 0.000000233 0.000000099 16 6 0.000000347 0.000000908 -0.000000205 17 6 0.000000844 0.000001390 -0.000000183 18 6 0.000001320 0.000001264 0.000000155 19 6 0.000001425 0.000000818 0.000000374 20 6 0.000001139 0.000000238 0.000000421 21 6 0.000000105 -0.000000267 0.000000160 22 6 -0.000000337 -0.000000114 -0.000000119 23 6 -0.000001165 0.000000066 -0.000000557 24 6 -0.000000756 -0.000000090 -0.000000276 25 6 -0.000000713 -0.000000189 -0.000000239 26 6 -0.000001190 -0.000000068 -0.000000519 27 6 -0.000001186 -0.000000164 -0.000000471 28 6 -0.000000665 -0.000000363 -0.000000184 29 6 -0.000000169 -0.000000459 0.000000089 30 6 -0.000000204 -0.000000416 0.000000051 31 6 -0.000000648 -0.000000405 -0.000000037 32 1 0.000000156 0.000000265 -0.000000024 33 1 0.000001253 -0.000000719 0.000000838 34 1 -0.000000107 0.000000987 -0.000000422 35 1 0.000001575 0.000001578 0.000000088 36 1 0.000000385 -0.000000572 0.000000387 37 1 -0.000001598 0.000000188 -0.000000785 38 1 -0.000001588 0.000000076 -0.000000738 39 1 -0.000001544 -0.000000062 -0.000000661 40 1 0.000000204 -0.000000622 0.000000332 41 1 0.000000158 -0.000000478 0.000000252 42 1 0.000000611 -0.000000890 0.000000615 43 1 -0.000000132 -0.000001069 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 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 0.000000150 RMS 0.000000030 Search for a local minimum. Step number 229 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 2.05D-11 DEPred=-1.44D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00080 0.00198 0.00240 0.00388 0.00997 Eigenvalues --- 0.01212 0.01526 0.01581 0.01627 0.01824 Eigenvalues --- 0.01876 0.01967 0.01991 0.02048 0.02117 Eigenvalues --- 0.02140 0.02170 0.02189 0.02196 0.02218 Eigenvalues --- 0.02233 0.02240 0.02256 0.02311 0.02456 Eigenvalues --- 0.02463 0.02541 0.02590 0.02653 0.02884 Eigenvalues --- 0.03360 0.03873 0.04337 0.05362 0.05617 Eigenvalues --- 0.05812 0.05882 0.06643 0.06749 0.07516 Eigenvalues --- 0.07832 0.08638 0.09200 0.10198 0.12627 Eigenvalues --- 0.13152 0.14365 0.15843 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16049 0.16147 Eigenvalues --- 0.16805 0.17869 0.19829 0.20569 0.21280 Eigenvalues --- 0.22019 0.22539 0.22838 0.22915 0.24008 Eigenvalues --- 0.24290 0.24338 0.24487 0.24782 0.25005 Eigenvalues --- 0.25258 0.25917 0.26182 0.27411 0.28404 Eigenvalues --- 0.29545 0.29958 0.31378 0.32008 0.32533 Eigenvalues --- 0.33229 0.33885 0.34510 0.35048 0.35125 Eigenvalues --- 0.35314 0.35368 0.35434 0.35472 0.35488 Eigenvalues --- 0.35547 0.35664 0.35786 0.35864 0.35991 Eigenvalues --- 0.36040 0.36236 0.36942 0.40908 0.42526 Eigenvalues --- 0.42773 0.44038 0.44834 0.46065 0.46655 Eigenvalues --- 0.47007 0.48276 0.48530 0.49753 0.50046 Eigenvalues --- 0.51153 0.52076 0.52087 0.53270 0.54265 Eigenvalues --- 0.55074 0.56322 0.57255 0.59567 0.60717 Eigenvalues --- 0.65055 0.67868 1.41697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.36948163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66661 0.33339 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 -0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 -0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 -0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 0.00000 1.99797 A10 2.15933 -0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 0.00000 0.00000 2.08083 A30 2.10299 0.00000 0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 0.00000 2.05395 A42 2.11432 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 -0.00000 0.00000 0.00000 2.14695 A47 1.93019 0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 -0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 -0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 0.00000 -0.00000 0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00000 2.95563 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02772 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18530 D23 2.25165 0.00000 0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 0.00000 0.00000 -0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 -0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 0.00000 0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 -0.00000 0.00000 0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 -0.00000 0.00000 0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31373 -0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 0.00000 0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 -0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 0.00000 0.00000 -0.25824 D72 2.69313 -0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 -0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09333 0.00000 0.00000 -0.00001 -0.00001 -0.09334 D76 3.02133 0.00000 0.00000 -0.00001 -0.00001 3.02132 D77 1.24514 -0.00000 0.00000 -0.00001 -0.00001 1.24513 D78 -1.92338 0.00000 0.00000 -0.00001 -0.00001 -1.92339 D79 -2.68966 -0.00000 0.00000 -0.00001 -0.00001 -2.68967 D80 0.42501 0.00000 0.00000 -0.00001 -0.00001 0.42500 D81 0.00549 -0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13557 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.14028 0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13933 -0.00000 -0.00000 -0.00000 -0.00001 -3.13934 D86 0.00226 -0.00000 -0.00000 -0.00000 -0.00001 0.00225 D87 0.00172 -0.00000 -0.00000 -0.00000 -0.00001 0.00171 D88 -3.13988 -0.00000 -0.00000 -0.00000 -0.00001 -3.13989 D89 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00051 0.00000 -0.00000 -0.00000 -0.00000 0.00051 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D103 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.321358D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728843 5.277933 7.316786 2 9 0 -1.125668 7.880292 3.771359 3 9 0 3.832354 9.717975 3.954473 4 8 0 3.138752 5.678178 4.877473 5 1 0 3.377173 5.429822 3.958312 6 7 0 5.322743 7.403094 0.970484 7 7 0 4.498329 5.999977 2.520859 8 7 0 4.998408 7.112434 3.111066 9 7 0 2.015986 7.547907 8.471431 10 7 0 -0.444541 9.372462 15.439509 11 6 0 4.713147 6.224593 1.238929 12 6 0 5.480128 7.934860 2.169661 13 6 0 4.933347 7.261405 4.555590 14 6 0 3.529277 6.988487 5.058574 15 6 0 2.380143 8.044998 4.919166 16 6 0 1.043546 7.521084 4.564350 17 6 0 0.089430 8.349149 4.105258 18 6 0 0.282128 9.779883 4.196171 19 6 0 1.557708 10.217343 4.183361 20 6 0 2.589029 9.396518 4.382468 21 6 0 3.037538 7.616466 6.290599 22 6 0 2.288289 6.928979 7.362205 23 6 0 1.086616 5.483351 8.893706 24 6 0 1.331606 6.744132 9.356562 25 6 0 0.942203 7.293467 10.668430 26 6 0 0.248410 6.521614 11.607181 27 6 0 -0.110390 7.050916 12.833823 28 6 0 0.222776 8.373317 13.143684 29 6 0 0.915663 9.154590 12.215055 30 6 0 1.269348 8.614581 10.990498 31 6 0 -0.146546 8.926232 14.413897 32 1 0 4.420072 5.514102 0.479344 33 1 0 5.925476 8.891642 2.398543 34 1 0 0.837040 6.467181 4.690619 35 1 0 -0.579609 10.399856 4.437276 36 1 0 3.644139 8.421707 6.691002 37 1 0 0.575988 4.668840 9.384843 38 1 0 -0.017442 5.494992 11.384239 39 1 0 -0.647648 6.444915 13.553939 40 1 0 1.173705 10.179449 12.455507 41 1 0 1.805977 9.213379 10.265707 42 1 0 5.276779 8.258778 4.810331 43 1 0 5.594749 6.525119 5.018732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243144 0.000000 3 F 5.953476 5.290803 0.000000 4 O 2.845749 4.925249 4.201544 0.000000 5 H 3.744250 5.129847 4.312246 0.981520 0.000000 6 N 7.596576 7.046603 4.060065 4.796844 4.075066 7 N 5.585007 6.060419 4.040084 2.739640 1.910062 8 N 5.634140 6.207246 2.976552 2.938640 2.485440 9 N 2.562897 5.663139 5.330225 4.203931 5.167917 10 N 9.352401 11.782879 12.260394 11.749227 12.726657 11 C 6.836854 6.576192 4.511507 4.002035 3.132336 12 C 6.901035 6.797422 3.013339 4.231654 3.727855 13 C 4.671959 6.140823 2.758308 2.414702 2.476513 14 C 3.356647 4.911288 2.959898 1.379209 1.913936 15 C 3.718793 3.692600 2.416279 2.485772 2.959131 16 C 3.616250 2.337382 3.602184 2.807889 3.191626 17 C 4.736449 1.344537 3.988220 4.126593 4.399240 18 C 5.665578 2.402249 3.558983 5.044647 5.344054 19 C 5.851958 3.582187 2.340037 4.856492 5.126545 20 C 5.129608 4.058494 1.353651 3.791211 4.066418 21 C 2.869578 4.873239 3.241227 2.400860 3.215016 22 C 1.743845 5.045223 4.666398 2.908898 3.875517 23 C 1.715031 6.072723 7.061667 4.514349 5.441290 24 C 2.543270 6.206734 6.654325 4.946137 5.920546 25 C 3.989323 7.224268 7.701197 6.400717 7.377529 26 C 4.705945 8.070577 9.034673 7.372547 8.335849 27 C 6.079799 9.156796 10.074785 8.703152 9.672939 28 C 6.767746 9.481658 9.963872 9.170438 10.148174 29 C 6.299427 8.779913 8.778480 8.418295 9.386520 30 C 4.984027 7.641417 7.569157 7.034644 8.002329 31 C 8.197326 10.738542 11.218647 10.596529 11.574141 32 H 7.351809 6.869603 5.485844 4.583910 3.632899 33 H 7.406736 7.254384 2.735856 4.923137 4.572847 34 H 3.017677 2.587304 4.481237 2.440353 2.839835 35 H 6.313052 2.662673 4.490376 6.026129 6.370774 36 H 3.734070 5.618586 3.033863 3.327350 4.060818 37 H 2.444776 6.687320 8.098555 5.282320 6.154102 38 H 4.431795 8.054425 9.373149 7.234164 8.165296 39 H 6.775813 9.898873 11.087520 9.497673 10.454935 40 H 7.123166 9.272953 8.919022 9.030474 9.980810 41 H 4.918315 7.249015 6.647744 6.580806 7.521117 42 H 5.268358 6.497233 2.224435 3.351889 3.512468 43 H 4.667092 6.968245 3.799081 2.601765 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630793 6.149634 0.000000 10 N 15.700085 14.237174 13.664697 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201550 14.603330 13 C 3.608974 2.433222 1.453643 4.891512 12.322253 14 C 4.483402 2.890711 2.442641 3.774997 11.368306 15 C 4.966188 3.797459 3.315753 3.605315 10.973542 16 C 5.589394 4.292452 4.233198 4.026368 11.131536 17 C 6.173280 5.240927 5.159064 4.839119 11.392873 18 C 6.439098 5.905142 5.525942 5.125020 11.274160 19 C 5.693686 5.403456 4.756963 5.071830 11.464018 20 C 4.805056 4.318275 3.555083 4.523866 11.465657 21 C 5.794075 4.354065 3.769415 2.409212 9.945399 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247059 7.169028 2.303136 7.766413 24 C 9.310731 7.570253 7.251711 1.377638 6.860398 25 C 10.641960 8.983432 8.579005 2.458567 5.385952 26 C 11.818003 10.044658 9.751694 3.743064 4.826412 27 C 13.053037 11.344690 10.983425 4.878415 3.505829 28 C 13.233963 11.694336 11.182572 5.072164 2.591219 29 C 12.203708 10.805763 10.184392 4.219818 3.506383 30 C 10.876507 9.433836 8.845779 2.835659 4.827576 31 C 14.593095 13.098938 12.550474 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197467 33 H 2.149049 3.226985 2.129020 7.346408 14.521540 34 H 5.902277 4.281492 4.497591 4.105171 11.208111 35 H 7.472415 6.986919 6.609104 5.580782 11.050924 36 H 6.048108 4.897398 4.045267 2.565996 9.703484 37 H 10.040381 8.016916 8.055385 3.346183 7.734632 38 H 11.857686 9.960255 9.809193 4.102894 5.626936 39 H 13.960910 12.182278 11.890212 5.843237 3.488146 40 H 12.523115 11.279110 10.552418 4.848434 3.489157 41 H 10.101780 8.806667 8.111380 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953964 12.122426 43 H 4.151282 2.777999 2.083207 5.076887 12.376307 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612098 1.516208 0.000000 15 C 4.722386 4.145095 2.695377 1.567214 0.000000 16 C 5.119110 5.058557 3.898469 2.589745 1.478807 17 C 5.840234 5.742629 4.984929 3.820047 2.449963 18 C 6.404631 5.876228 5.301486 4.368021 2.816774 19 C 5.879501 4.964886 4.502340 3.883117 2.436574 20 C 4.945182 3.923189 3.175611 2.672040 1.469110 21 C 5.501304 4.801015 2.594304 1.467668 1.580075 22 C 6.623489 6.177551 3.870907 2.617309 2.687447 23 C 8.502751 8.397953 6.064492 4.789600 4.902266 24 C 8.809126 8.383293 6.024071 4.833443 4.741536 25 C 10.211660 9.655735 7.300484 6.185180 5.973818 26 C 11.292597 10.882781 8.498286 7.339368 7.182933 27 C 12.585344 12.073094 9.696016 8.585195 8.356599 28 C 12.903629 12.176254 9.858051 8.844191 8.509096 29 C 11.978361 11.100992 8.854001 7.920746 7.523689 30 C 10.614372 9.797952 7.527551 6.552800 6.198336 31 C 14.300183 13.511609 11.214418 10.236630 9.864616 32 H 1.080583 3.137030 4.464561 4.892512 5.502614 33 H 3.150809 1.079886 2.880078 4.054569 4.431675 34 H 5.195885 5.483391 4.174776 2.766820 2.218763 35 H 7.461602 6.923777 6.344805 5.376466 3.812834 36 H 5.974545 4.904120 2.751062 2.175347 2.208846 37 H 9.267813 9.315380 7.002117 5.728812 5.881809 38 H 11.217758 11.003848 8.617480 7.404308 7.351742 39 H 13.433024 13.014275 10.620002 9.482268 9.289084 40 H 12.408874 11.374624 9.222721 8.393186 7.925138 41 H 9.943199 8.982202 6.796770 5.918965 5.502753 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892871 3.180835 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639136 3.742176 4.081579 3.659906 2.647774 22 C 3.118969 4.178465 4.709151 4.631645 3.880467 23 C 4.785137 5.668899 6.416714 6.694771 6.158035 24 C 4.863325 5.629855 6.078390 6.235089 5.775628 25 C 6.109163 6.702008 6.964776 7.140310 6.829947 26 C 7.157699 7.722954 8.095710 8.395581 8.120348 27 C 8.362823 8.826845 9.066993 9.361587 9.176825 28 C 8.660539 9.039442 9.057590 9.244991 9.132634 29 C 7.824193 8.191472 8.068139 8.127102 8.012996 30 C 6.522431 6.990651 6.963865 6.999223 6.783734 31 C 10.020196 10.327475 10.262280 10.451570 10.408367 32 H 5.667114 6.319746 7.009584 6.635762 5.801745 33 H 5.513837 6.104638 5.988975 4.901067 3.914427 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396282 4.401357 3.723677 2.718978 37 H 5.620592 6.454102 7.289131 7.668447 7.171264 38 H 7.193166 7.819284 8.373670 8.754104 8.428546 39 H 9.210374 9.666797 9.977691 10.339369 10.163854 40 H 8.327917 8.616978 8.316922 8.281141 8.233473 41 H 5.995885 6.453260 6.283495 6.169645 5.937947 42 H 4.304063 5.235826 5.257137 4.249771 2.949834 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621678 5.702906 4.228453 32 H 6.332615 7.343034 9.050655 9.479271 10.912341 33 H 5.011423 6.459034 8.787386 8.609848 9.786634 34 H 2.953470 3.075184 4.323905 4.700247 6.035564 35 H 4.926035 5.369081 6.841644 6.420003 7.126910 36 H 1.084759 2.125342 4.475127 3.907336 4.938959 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475678 6.206993 7.351034 43 H 3.057452 4.072793 6.035227 6.085978 7.359051 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248397 13.644702 12.777361 11.402824 33 H 11.074527 12.194878 12.175694 11.024124 9.776400 34 H 6.941778 8.218890 8.687058 7.990338 6.669835 35 H 8.193529 9.051937 8.975089 8.017505 7.039217 36 H 6.269780 7.328698 7.303778 6.204584 4.915537 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631304 9.739453 9.746837 8.640125 7.374318 43 H 8.484752 9.690239 9.914070 8.977474 7.664003 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462518 4.166214 0.000000 34 H 10.077525 5.610821 6.084720 0.000000 35 H 10.094160 8.033220 6.981925 4.187721 0.000000 36 H 8.617827 6.902241 4.883702 3.962513 5.180000 37 H 6.628637 9.736496 9.759993 5.033678 7.658875 38 H 4.579181 11.773216 11.295939 6.817612 8.522559 39 H 2.673493 14.053229 13.177075 8.986837 9.937794 40 H 2.673744 13.256426 11.197335 8.613232 8.210647 41 H 4.593721 10.783833 8.886286 6.289838 6.408538 42 H 11.049273 5.198523 2.576441 4.789095 6.246652 43 H 11.269292 4.796672 3.546153 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633197 2.243272 0.000000 39 H 8.332290 4.693942 2.450941 0.000000 40 H 6.513234 6.336644 4.950816 4.297747 0.000000 41 H 4.096840 4.789742 4.289799 4.949459 2.475537 42 H 2.495793 7.477382 8.881641 10.716325 8.886671 43 H 3.193496 6.906277 8.548539 10.574673 9.391772 41 42 43 41 H 0.000000 42 H 6.535967 0.000000 43 H 7.008016 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200908 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3193491427 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1190 248. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2202 167. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000998 0.000000066 -0.000000500 2 9 0.000000612 0.000001937 -0.000000455 3 9 0.000001313 -0.000000149 0.000000655 4 8 -0.000000473 -0.000000013 -0.000000231 5 1 -0.000000420 0.000000037 -0.000000195 6 7 0.000000859 -0.000000170 0.000000404 7 7 0.000000074 -0.000000118 0.000000081 8 7 0.000000382 -0.000000454 0.000000353 9 7 -0.000000329 -0.000000204 -0.000000038 10 7 -0.000000618 -0.000000529 -0.000000137 11 6 0.000000306 -0.000000035 0.000000188 12 6 0.000000896 -0.000000543 0.000000657 13 6 0.000000244 -0.000000699 0.000000374 14 6 0.000000010 -0.000000277 0.000000090 15 6 0.000000559 0.000000339 0.000000092 16 6 0.000000337 0.000000890 -0.000000168 17 6 0.000000729 0.000001376 -0.000000193 18 6 0.000001346 0.000001267 0.000000103 19 6 0.000001550 0.000000758 0.000000381 20 6 0.000001141 0.000000307 0.000000390 21 6 0.000000140 -0.000000258 0.000000173 22 6 -0.000000348 -0.000000144 -0.000000074 23 6 -0.000001149 0.000000095 -0.000000569 24 6 -0.000000726 -0.000000112 -0.000000291 25 6 -0.000000709 -0.000000185 -0.000000251 26 6 -0.000001157 -0.000000085 -0.000000496 27 6 -0.000001126 -0.000000106 -0.000000432 28 6 -0.000000688 -0.000000360 -0.000000132 29 6 -0.000000244 -0.000000474 0.000000116 30 6 -0.000000240 -0.000000393 0.000000038 31 6 -0.000000612 -0.000000427 -0.000000121 32 1 0.000000159 0.000000266 -0.000000044 33 1 0.000001244 -0.000000710 0.000000830 34 1 -0.000000116 0.000000946 -0.000000415 35 1 0.000001550 0.000001604 0.000000097 36 1 0.000000381 -0.000000561 0.000000390 37 1 -0.000001591 0.000000195 -0.000000795 38 1 -0.000001548 0.000000056 -0.000000725 39 1 -0.000001500 -0.000000080 -0.000000653 40 1 0.000000165 -0.000000614 0.000000306 41 1 0.000000122 -0.000000465 0.000000230 42 1 0.000000602 -0.000000905 0.000000617 43 1 -0.000000128 -0.000001069 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001937 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 0.000000158 RMS 0.000000041 Search for a local minimum. Step number 230 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 1.27D-11 DEPred=-2.32D-12 R=-5.49D+00 Trust test=-5.49D+00 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00080 0.00198 0.00240 0.00388 0.00997 Eigenvalues --- 0.01212 0.01526 0.01581 0.01627 0.01824 Eigenvalues --- 0.01876 0.01967 0.01991 0.02048 0.02117 Eigenvalues --- 0.02140 0.02170 0.02189 0.02196 0.02218 Eigenvalues --- 0.02233 0.02240 0.02256 0.02311 0.02456 Eigenvalues --- 0.02463 0.02541 0.02590 0.02653 0.02884 Eigenvalues --- 0.03360 0.03873 0.04337 0.05362 0.05617 Eigenvalues --- 0.05812 0.05882 0.06643 0.06749 0.07516 Eigenvalues --- 0.07832 0.08638 0.09200 0.10198 0.12627 Eigenvalues --- 0.13152 0.14365 0.15843 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16049 0.16147 Eigenvalues --- 0.16805 0.17869 0.19829 0.20569 0.21280 Eigenvalues --- 0.22019 0.22539 0.22838 0.22915 0.24008 Eigenvalues --- 0.24290 0.24338 0.24487 0.24782 0.25005 Eigenvalues --- 0.25258 0.25917 0.26182 0.27411 0.28404 Eigenvalues --- 0.29545 0.29958 0.31378 0.32008 0.32533 Eigenvalues --- 0.33229 0.33885 0.34510 0.35048 0.35125 Eigenvalues --- 0.35314 0.35368 0.35434 0.35472 0.35488 Eigenvalues --- 0.35547 0.35664 0.35786 0.35864 0.35991 Eigenvalues --- 0.36040 0.36236 0.36942 0.40908 0.42526 Eigenvalues --- 0.42773 0.44038 0.44834 0.46065 0.46655 Eigenvalues --- 0.47007 0.48276 0.48530 0.49753 0.50046 Eigenvalues --- 0.51153 0.52076 0.52087 0.53270 0.54265 Eigenvalues --- 0.55074 0.56322 0.57255 0.59567 0.60717 Eigenvalues --- 0.65055 0.67868 1.41697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-4.91464953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42767 0.57233 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 0.00000 -0.00000 0.00000 2.96161 R22 2.77349 0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 -0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 -0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 0.00000 -0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 -0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 -0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10300 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 0.00000 -0.00000 2.11432 A43 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14695 0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 -0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95563 -0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 -0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 -0.00000 0.00000 -0.00000 -0.87137 D21 -3.02772 0.00000 -0.00000 0.00000 -0.00000 -3.02772 D22 1.18530 0.00000 -0.00000 0.00000 0.00000 1.18530 D23 2.25165 -0.00000 -0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 -0.00000 0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 -0.00000 0.00000 0.00000 -1.97487 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 -0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 -0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03862 D40 -2.56382 -0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 0.00000 0.00001 2.45078 D42 -0.07442 -0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 -0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 -0.00000 0.00000 -0.00000 0.49314 D57 1.19642 0.00000 -0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 -0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56587 D61 2.31372 0.00000 0.00000 -0.00000 0.00000 2.31373 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 -0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 -0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09334 0.00000 0.00000 0.00003 0.00003 -0.09331 D76 3.02132 0.00000 0.00000 0.00003 0.00003 3.02135 D77 1.24513 0.00000 0.00000 0.00003 0.00003 1.24516 D78 -1.92339 0.00000 0.00000 0.00002 0.00003 -1.92336 D79 -2.68967 0.00000 0.00000 0.00002 0.00003 -2.68964 D80 0.42500 0.00000 0.00000 0.00002 0.00003 0.42503 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13934 0.00000 0.00000 -0.00000 -0.00000 -3.13934 D86 0.00225 0.00000 0.00000 -0.00000 -0.00000 0.00225 D87 0.00171 0.00000 0.00000 -0.00000 -0.00000 0.00171 D88 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D91 0.00021 -0.00000 0.00000 -0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 0.00000 0.00000 -0.00039 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 0.00000 0.00000 3.14150 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000029 0.000004 NO Predicted change in Energy=-1.507381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728894 5.277914 7.316802 2 9 0 -1.125671 7.880319 3.771418 3 9 0 3.832365 9.717969 3.954471 4 8 0 3.138751 5.678174 4.877465 5 1 0 3.377165 5.429821 3.958301 6 7 0 5.322719 7.403095 0.970466 7 7 0 4.498310 5.999976 2.520843 8 7 0 4.998400 7.112428 3.111049 9 7 0 2.015997 7.547902 8.471430 10 7 0 -0.444603 9.372480 15.439476 11 6 0 4.713120 6.224595 1.238912 12 6 0 5.480116 7.934855 2.169644 13 6 0 4.933352 7.261393 4.555575 14 6 0 3.529285 6.988480 5.058570 15 6 0 2.380156 8.044999 4.919179 16 6 0 1.043551 7.521095 4.564378 17 6 0 0.089435 8.349167 4.105301 18 6 0 0.282143 9.779899 4.196216 19 6 0 1.557726 10.217351 4.183390 20 6 0 2.589044 9.396519 4.382482 21 6 0 3.037562 7.616456 6.290602 22 6 0 2.288316 6.928969 7.362210 23 6 0 1.086658 5.483335 8.893718 24 6 0 1.331625 6.744123 9.356564 25 6 0 0.942206 7.293464 10.668425 26 6 0 0.248419 6.521609 11.607179 27 6 0 -0.110398 7.050916 12.833813 28 6 0 0.222745 8.373325 13.143665 29 6 0 0.915627 9.154601 12.215034 30 6 0 1.269328 8.614586 10.990484 31 6 0 -0.146594 8.926246 14.413870 32 1 0 4.420035 5.514109 0.479326 33 1 0 5.925471 8.891634 2.398526 34 1 0 0.837040 6.467192 4.690648 35 1 0 -0.579586 10.399877 4.437335 36 1 0 3.644172 8.421691 6.691004 37 1 0 0.576039 4.668821 9.384858 38 1 0 -0.017416 5.494981 11.384244 39 1 0 -0.647651 6.444913 13.553931 40 1 0 1.173651 10.179466 12.455478 41 1 0 1.805953 9.213386 10.265691 42 1 0 5.276790 8.258763 4.810317 43 1 0 5.594755 6.525102 5.018708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243167 0.000000 3 F 5.953482 5.290803 0.000000 4 O 2.845746 4.925250 4.201543 0.000000 5 H 3.744248 5.129854 4.312243 0.981520 0.000000 6 N 7.596575 7.046617 4.060060 4.796843 4.075065 7 N 5.585003 6.060429 4.040080 2.739640 1.910061 8 N 5.634134 6.207253 2.976549 2.938639 2.485439 9 N 2.562897 5.663100 5.330226 4.203932 5.167918 10 N 9.352401 11.782783 12.260390 11.749230 12.726659 11 C 6.836853 6.576206 4.511502 4.002035 3.132335 12 C 6.901031 6.797432 3.013335 4.231653 3.727854 13 C 4.671949 6.140825 2.758308 2.414702 2.476512 14 C 3.356644 4.911289 2.959899 1.379209 1.913936 15 C 3.718803 3.692601 2.416279 2.485773 2.959133 16 C 3.616267 2.337382 3.602184 2.807890 3.191631 17 C 4.736471 1.344537 3.988220 4.126593 4.399245 18 C 5.665599 2.402249 3.558983 5.044647 5.344057 19 C 5.851975 3.582187 2.340037 4.856492 5.126546 20 C 5.129620 4.058494 1.353651 3.791211 4.066419 21 C 2.869577 4.873236 3.241232 2.400861 3.215017 22 C 1.743846 5.045212 4.666401 2.908898 3.875518 23 C 1.715031 6.072716 7.061671 4.514348 5.441289 24 C 2.543270 6.206698 6.654327 4.946138 5.920546 25 C 3.989323 7.224211 7.701197 6.400718 7.377530 26 C 4.705945 8.070524 9.034674 7.372547 8.335849 27 C 6.079799 9.156730 10.074784 8.703153 9.672940 28 C 6.767746 9.481576 9.963870 9.170441 10.148176 29 C 6.299427 8.779826 8.778477 8.418298 9.386522 30 C 4.984027 7.641340 7.569154 7.034647 8.002331 31 C 8.197326 10.738451 11.218644 10.596532 11.574143 32 H 7.351809 6.869620 5.485839 4.583910 3.632898 33 H 7.406731 7.254392 2.735852 4.923136 4.572846 34 H 3.017693 2.587305 4.481237 2.440353 2.839842 35 H 6.313075 2.662673 4.490376 6.026129 6.370778 36 H 3.734066 5.618583 3.033871 3.327351 4.060819 37 H 2.444776 6.687320 8.098560 5.282318 6.154100 38 H 4.431794 8.054389 9.373152 7.234163 8.165295 39 H 6.775813 9.898811 11.087520 9.497674 10.454935 40 H 7.123167 9.272856 8.919017 9.030478 9.980812 41 H 4.918316 7.248936 6.647741 6.580810 7.521120 42 H 5.268349 6.497234 2.224437 3.351889 3.512467 43 H 4.667075 6.968247 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630795 6.149638 0.000000 10 N 15.700087 14.237179 13.664707 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197962 1.339656 7.201553 14.603339 13 C 3.608974 2.433222 1.453643 4.891520 12.322272 14 C 4.483403 2.890711 2.442641 3.774998 11.368310 15 C 4.966191 3.797461 3.315753 3.605303 10.973520 16 C 5.589401 4.292458 4.233202 4.026342 11.131486 17 C 6.173290 5.240934 5.159069 4.839086 11.392800 18 C 6.439105 5.905147 5.525945 5.124990 11.274087 19 C 5.693689 5.403458 4.756963 5.071810 11.463970 20 C 4.805057 4.318276 3.555082 4.523856 11.465632 21 C 5.794076 4.354065 3.769415 2.409212 9.945400 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247056 7.169025 2.303136 7.766413 24 C 9.310731 7.570253 7.251713 1.377638 6.860398 25 C 10.641961 8.983434 8.579010 2.458567 5.385952 26 C 11.818003 10.044659 9.751697 3.743064 4.826412 27 C 13.053038 11.344692 10.983430 4.878416 3.505829 28 C 13.233966 11.694340 11.182580 5.072164 2.591219 29 C 12.203710 10.805768 10.184402 4.219818 3.506383 30 C 10.876509 9.433840 8.845787 2.835659 4.827577 31 C 14.593097 13.098942 12.550484 6.472188 1.157498 32 H 2.150424 2.099996 3.132905 8.590078 16.197463 33 H 2.149049 3.226985 2.129020 7.346412 14.521551 34 H 5.902286 4.281500 4.497596 4.105142 11.208061 35 H 7.472423 6.986924 6.609106 5.580747 11.050832 36 H 6.048109 4.897398 4.045266 2.566004 9.703496 37 H 10.040380 8.016913 8.055382 3.346183 7.734631 38 H 11.857685 9.960255 9.809194 4.102894 5.626935 39 H 13.960911 12.182279 11.890217 5.843238 3.488146 40 H 12.523119 11.279117 10.552430 4.848434 3.489157 41 H 10.101783 8.806672 8.111390 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953973 12.122448 43 H 4.151281 2.777999 2.083207 5.076900 12.376341 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612099 1.516208 0.000000 15 C 4.722389 4.145096 2.695377 1.567214 0.000000 16 C 5.119118 5.058563 3.898470 2.589744 1.478807 17 C 5.840244 5.742636 4.984930 3.820047 2.449963 18 C 6.404638 5.876233 5.301486 4.368021 2.816774 19 C 5.879504 4.964888 4.502340 3.883117 2.436574 20 C 4.945183 3.923189 3.175611 2.672040 1.469110 21 C 5.501304 4.801015 2.594303 1.467668 1.580075 22 C 6.623489 6.177551 3.870907 2.617309 2.687445 23 C 8.502750 8.397951 6.064489 4.789598 4.902267 24 C 8.809126 8.383295 6.024076 4.833443 4.741528 25 C 10.211660 9.655738 7.300494 6.185182 5.973805 26 C 11.292596 10.882783 8.498293 7.339369 7.182922 27 C 12.585344 12.073098 9.696027 8.585197 8.356584 28 C 12.903629 12.176261 9.858067 8.844193 8.509077 29 C 11.978362 11.101000 8.854019 7.920749 7.523667 30 C 10.614373 9.797958 7.527566 6.552803 6.198316 31 C 14.300184 13.511617 11.214435 10.236634 9.864595 32 H 1.080583 3.137030 4.464561 4.892512 5.502617 33 H 3.150809 1.079886 2.880078 4.054570 4.431675 34 H 5.195895 5.483397 4.174778 2.766820 2.218762 35 H 7.461610 6.923782 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751060 2.175347 2.208846 37 H 9.267811 9.315378 7.002113 5.728810 5.881812 38 H 11.217757 11.003848 8.617484 7.404308 7.351735 39 H 13.433023 13.014279 10.620012 9.482269 9.289071 40 H 12.408876 11.374634 9.222742 8.393191 7.925113 41 H 9.943201 8.982210 6.796788 5.918969 5.502730 42 H 4.148554 2.668222 1.085169 2.174632 2.906551 43 H 3.892871 3.180834 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639133 3.742173 4.081578 3.659907 2.647776 22 C 3.118961 4.178456 4.709145 4.631643 3.880467 23 C 4.785134 5.668895 6.416715 6.694774 6.158038 24 C 4.863303 5.629828 6.078366 6.235075 5.775621 25 C 6.109131 6.701964 6.964735 7.140284 6.829934 26 C 7.157670 7.722914 8.095675 8.395560 8.120338 27 C 8.362788 8.826795 9.066947 9.361558 9.176811 28 C 8.660495 9.039379 9.057528 9.244951 9.132613 29 C 7.824145 8.191403 8.068069 8.127056 8.012972 30 C 6.522387 6.990589 6.963804 6.999183 6.783713 31 C 10.020149 10.327406 10.262212 10.451525 10.408344 32 H 5.667123 6.319758 7.009593 6.635766 5.801746 33 H 5.513841 6.104644 5.988979 4.901068 3.914427 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088618 2.160071 3.324148 36 H 3.478051 4.396280 4.401357 3.723679 2.718982 37 H 5.620593 6.454104 7.289136 7.668453 7.171269 38 H 7.193146 7.819258 8.373649 8.754093 8.428541 39 H 9.210342 9.666752 9.977649 10.339343 10.163841 40 H 8.327864 8.616900 8.316841 8.281086 8.233445 41 H 5.995838 6.453194 6.283428 6.169599 5.937923 42 H 4.304062 5.235826 5.257136 4.249770 2.949832 43 H 4.681011 5.871122 6.284429 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102786 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343034 9.050654 9.479270 10.912339 33 H 5.011423 6.459034 8.787385 8.609850 9.786640 34 H 2.953466 3.075173 4.323897 4.700221 6.035529 35 H 4.926033 5.369075 6.841645 6.419975 7.126860 36 H 1.084759 2.125343 4.475127 3.907341 4.938967 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307038 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931730 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760063 4.148674 6.475676 6.206998 7.351045 43 H 3.057450 4.072794 6.035223 6.085987 7.359069 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926715 13.248394 13.644699 12.777359 11.402822 33 H 11.074531 12.194884 12.175703 11.024134 9.776409 34 H 6.941746 8.218852 8.687013 7.990290 6.669791 35 H 8.193486 9.051880 8.975011 8.017417 7.039141 36 H 6.269786 7.328705 7.303788 6.204597 4.915549 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631312 9.739466 9.746855 8.640145 7.374336 43 H 8.484767 9.690259 9.914098 8.977506 7.664031 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462529 4.166214 0.000000 34 H 10.077477 5.610833 6.084724 0.000000 35 H 10.094074 8.033229 6.981928 4.187721 0.000000 36 H 8.617838 6.902242 4.883702 3.962510 5.179998 37 H 6.628637 9.736495 9.759991 5.033674 7.658882 38 H 4.579181 11.773214 11.295941 6.817589 8.522534 39 H 2.673493 14.053225 13.177081 8.986802 9.937741 40 H 2.673744 13.256424 11.197348 8.613180 8.210545 41 H 4.593721 10.783831 8.886296 6.289792 6.408455 42 H 11.049292 5.198523 2.576441 4.789095 6.246650 43 H 11.269323 4.796672 3.546153 4.769363 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633201 2.243272 0.000000 39 H 8.332296 4.693942 2.450941 0.000000 40 H 6.513248 6.336644 4.950816 4.297747 0.000000 41 H 4.096855 4.789742 4.289799 4.949459 2.475537 42 H 2.495791 7.477378 8.881645 10.716336 8.886695 43 H 3.193493 6.906270 8.548547 10.574692 9.391809 41 42 43 41 H 0.000000 42 H 6.535987 0.000000 43 H 7.008047 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200920 0.0637572 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3200638320 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000021 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3307 1211. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3104 2922. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001101 0.000000223 -0.000000544 2 9 0.000000556 0.000001903 -0.000000540 3 9 0.000001504 -0.000000084 0.000000656 4 8 -0.000000465 -0.000000047 -0.000000150 5 1 -0.000000429 0.000000061 -0.000000232 6 7 0.000000869 -0.000000287 0.000000625 7 7 -0.000000024 -0.000000288 0.000000045 8 7 0.000000452 -0.000000430 0.000000438 9 7 -0.000000072 -0.000000272 -0.000000003 10 7 -0.000000567 -0.000000480 0.000000037 11 6 0.000000437 0.000000085 0.000000053 12 6 0.000000849 -0.000000385 0.000000355 13 6 0.000000185 -0.000000725 0.000000419 14 6 0.000000130 -0.000000066 0.000000194 15 6 0.000000291 0.000000053 0.000000141 16 6 0.000000384 0.000000932 -0.000000187 17 6 0.000000935 0.000001411 -0.000000125 18 6 0.000001262 0.000001263 0.000000071 19 6 0.000001402 0.000000844 0.000000361 20 6 0.000001135 0.000000169 0.000000542 21 6 0.000000044 -0.000000244 0.000000103 22 6 -0.000000320 -0.000000149 -0.000000181 23 6 -0.000001288 0.000000052 -0.000000580 24 6 -0.000000730 -0.000000102 -0.000000254 25 6 -0.000000744 -0.000000191 -0.000000242 26 6 -0.000001217 -0.000000074 -0.000000518 27 6 -0.000001195 -0.000000280 -0.000000494 28 6 -0.000000596 -0.000000369 -0.000000225 29 6 -0.000000099 -0.000000431 0.000000032 30 6 -0.000000223 -0.000000372 0.000000042 31 6 -0.000000712 -0.000000412 -0.000000084 32 1 0.000000181 0.000000239 0.000000015 33 1 0.000001248 -0.000000733 0.000000859 34 1 -0.000000104 0.000001015 -0.000000431 35 1 0.000001574 0.000001561 0.000000044 36 1 0.000000348 -0.000000573 0.000000371 37 1 -0.000001612 0.000000200 -0.000000787 38 1 -0.000001593 0.000000094 -0.000000739 39 1 -0.000001533 -0.000000062 -0.000000644 40 1 0.000000227 -0.000000622 0.000000353 41 1 0.000000143 -0.000000482 0.000000257 42 1 0.000000623 -0.000000879 0.000000614 43 1 -0.000000155 -0.000001067 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 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 0.000000385 RMS 0.000000094 Search for a local minimum. Step number 231 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -1.59D-11 DEPred=-1.51D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00080 0.00198 0.00240 0.00388 0.00997 Eigenvalues --- 0.01212 0.01526 0.01581 0.01627 0.01824 Eigenvalues --- 0.01876 0.01967 0.01991 0.02048 0.02117 Eigenvalues --- 0.02140 0.02170 0.02189 0.02196 0.02218 Eigenvalues --- 0.02233 0.02240 0.02256 0.02311 0.02456 Eigenvalues --- 0.02463 0.02541 0.02590 0.02653 0.02884 Eigenvalues --- 0.03360 0.03873 0.04337 0.05362 0.05617 Eigenvalues --- 0.05812 0.05882 0.06643 0.06749 0.07516 Eigenvalues --- 0.07832 0.08638 0.09200 0.10198 0.12628 Eigenvalues --- 0.13152 0.14365 0.15843 0.15884 0.15951 Eigenvalues --- 0.16000 0.16007 0.16025 0.16049 0.16147 Eigenvalues --- 0.16805 0.17869 0.19829 0.20569 0.21280 Eigenvalues --- 0.22019 0.22539 0.22838 0.22915 0.24008 Eigenvalues --- 0.24290 0.24338 0.24487 0.24782 0.25005 Eigenvalues --- 0.25258 0.25917 0.26182 0.27411 0.28404 Eigenvalues --- 0.29545 0.29958 0.31378 0.32008 0.32533 Eigenvalues --- 0.33229 0.33885 0.34510 0.35048 0.35125 Eigenvalues --- 0.35314 0.35368 0.35434 0.35472 0.35488 Eigenvalues --- 0.35547 0.35664 0.35786 0.35864 0.35991 Eigenvalues --- 0.36040 0.36236 0.36942 0.40908 0.42526 Eigenvalues --- 0.42773 0.44038 0.44834 0.46065 0.46655 Eigenvalues --- 0.47007 0.48276 0.48530 0.49753 0.50046 Eigenvalues --- 0.51153 0.52076 0.52087 0.53270 0.54265 Eigenvalues --- 0.55074 0.56322 0.57255 0.59567 0.60717 Eigenvalues --- 0.65055 0.67868 1.41697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.33350115D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44991 0.55009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 -0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00001 2.08084 A30 2.10300 -0.00000 -0.00000 -0.00000 -0.00001 2.10299 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 -0.00000 -0.00000 -0.00000 2.05394 A42 2.11432 -0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10717 -0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00001 2.14696 A47 1.93019 0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00001 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 -0.00000 -0.00000 -0.00001 2.95563 D8 -0.00823 0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12967 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 0.00000 -0.00000 -0.00000 -3.02773 D22 1.18530 -0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00001 -0.00001 2.25164 D24 0.09529 -0.00000 -0.00000 -0.00001 -0.00001 0.09529 D25 -1.97487 0.00000 -0.00000 -0.00001 -0.00001 -1.97488 D26 -0.00793 0.00000 -0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 0.00000 0.00001 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54577 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85794 -0.00000 0.00000 0.00000 0.00001 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00000 -0.00001 -0.00001 -0.03863 D40 -2.56382 -0.00000 -0.00000 -0.00001 -0.00001 -2.56382 D41 2.45078 0.00000 -0.00000 -0.00001 -0.00001 2.45076 D42 -0.07442 0.00000 -0.00000 -0.00001 -0.00001 -0.07443 D43 0.10018 -0.00000 0.00000 0.00001 0.00001 0.10019 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00001 0.00001 -2.36107 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00001 -0.00001 1.19641 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00001 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31373 -0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 0.00000 0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25823 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 -0.00000 -0.24084 D75 -0.09331 -0.00000 -0.00002 -0.00004 -0.00006 -0.09337 D76 3.02135 -0.00000 -0.00002 -0.00004 -0.00005 3.02130 D77 1.24516 -0.00000 -0.00002 -0.00004 -0.00005 1.24511 D78 -1.92336 -0.00000 -0.00002 -0.00003 -0.00005 -1.92341 D79 -2.68964 -0.00000 -0.00002 -0.00004 -0.00005 -2.68969 D80 0.42503 -0.00000 -0.00001 -0.00003 -0.00005 0.42498 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 0.00000 0.00000 3.14028 D84 -0.00079 0.00000 -0.00000 0.00000 0.00000 -0.00079 D85 -3.13934 0.00000 0.00000 0.00004 0.00004 -3.13930 D86 0.00225 -0.00000 0.00000 0.00003 0.00003 0.00228 D87 0.00171 -0.00000 0.00000 0.00004 0.00004 0.00175 D88 -3.13989 -0.00000 -0.00000 0.00004 0.00004 -3.13985 D89 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D90 0.00051 -0.00000 -0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 -0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 -0.00000 0.00000 0.00000 0.00016 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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 0.000049 0.000004 NO Predicted change in Energy=-7.202518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728795 5.277949 7.316769 2 9 0 -1.125662 7.880292 3.771309 3 9 0 3.832358 9.717978 3.954483 4 8 0 3.138745 5.678181 4.877476 5 1 0 3.377172 5.429822 3.958318 6 7 0 5.322759 7.403089 0.970499 7 7 0 4.498342 5.999972 2.520873 8 7 0 4.998414 7.112432 3.111079 9 7 0 2.015976 7.547910 8.471432 10 7 0 -0.444495 9.372446 15.439535 11 6 0 4.713166 6.224586 1.238943 12 6 0 5.480136 7.934858 2.169676 13 6 0 4.933343 7.261405 4.555603 14 6 0 3.529270 6.988491 5.058577 15 6 0 2.380135 8.045000 4.919157 16 6 0 1.043543 7.521086 4.564327 17 6 0 0.089433 8.349150 4.105222 18 6 0 0.282128 9.779884 4.196135 19 6 0 1.557709 10.217345 4.183340 20 6 0 2.589027 9.396520 4.382461 21 6 0 3.037519 7.616472 6.290596 22 6 0 2.288266 6.928987 7.362200 23 6 0 1.086576 5.483364 8.893693 24 6 0 1.331588 6.744137 9.356559 25 6 0 0.942200 7.293467 10.668434 26 6 0 0.248435 6.521605 11.607198 27 6 0 -0.110353 7.050902 12.833845 28 6 0 0.222798 8.373309 13.143699 29 6 0 0.915657 9.154592 12.215058 30 6 0 1.269330 8.614587 10.990495 31 6 0 -0.146511 8.926219 14.413917 32 1 0 4.420098 5.514093 0.479358 33 1 0 5.925480 8.891642 2.398558 34 1 0 0.837035 6.467182 4.690594 35 1 0 -0.579612 10.399856 4.437228 36 1 0 3.644116 8.421715 6.691002 37 1 0 0.575935 4.668858 9.384825 38 1 0 -0.017401 5.494977 11.384263 39 1 0 -0.647588 6.444893 13.553971 40 1 0 1.173687 10.179455 12.455504 41 1 0 1.805938 9.213392 10.265695 42 1 0 5.276774 8.258778 4.810345 43 1 0 5.594740 6.525119 5.018751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243129 0.000000 3 F 5.953470 5.290803 0.000000 4 O 2.845750 4.925248 4.201545 0.000000 5 H 3.744250 5.129842 4.312249 0.981520 0.000000 6 N 7.596575 7.046587 4.060070 4.796843 4.075065 7 N 5.585010 6.060413 4.040091 2.739641 1.910063 8 N 5.634143 6.207239 2.976556 2.938640 2.485441 9 N 2.562897 5.663172 5.330222 4.203929 5.167916 10 N 9.352401 11.782954 12.260395 11.749225 12.726655 11 C 6.836854 6.576180 4.511515 4.002035 3.132336 12 C 6.901035 6.797409 3.013341 4.231653 3.727854 13 C 4.671966 6.140820 2.758308 2.414702 2.476513 14 C 3.356649 4.911288 2.959897 1.379210 1.913936 15 C 3.718785 3.692600 2.416279 2.485772 2.959130 16 C 3.616237 2.337382 3.602185 2.807888 3.191622 17 C 4.736435 1.344537 3.988221 4.126592 4.399237 18 C 5.665564 2.402249 3.558983 5.044646 5.344051 19 C 5.851947 3.582187 2.340037 4.856493 5.126545 20 C 5.129600 4.058493 1.353651 3.791211 4.066419 21 C 2.869578 4.873242 3.241222 2.400859 3.215015 22 C 1.743845 5.045233 4.666393 2.908897 3.875516 23 C 1.715031 6.072732 7.061662 4.514349 5.441289 24 C 2.543270 6.206766 6.654322 4.946136 5.920545 25 C 3.989323 7.224316 7.701195 6.400715 7.377528 26 C 4.705945 8.070646 9.034675 7.372544 8.335847 27 C 6.079799 9.156872 10.074787 8.703149 9.672937 28 C 6.767746 9.481724 9.963872 9.170436 10.148173 29 C 6.299427 8.779961 8.778476 8.418293 9.386518 30 C 4.984027 7.641454 7.569152 7.034643 8.002328 31 C 8.197326 10.738613 11.218647 10.596526 11.574139 32 H 7.351807 6.869591 5.485853 4.583911 3.632899 33 H 7.406736 7.254369 2.735854 4.923135 4.572846 34 H 3.017666 2.587304 4.481237 2.440352 2.839831 35 H 6.313037 2.662672 4.490376 6.026128 6.370772 36 H 3.734073 5.618587 3.033854 3.327350 4.060818 37 H 2.444776 6.687324 8.098550 5.282321 6.154102 38 H 4.431795 8.054504 9.373154 7.234161 8.165294 39 H 6.775813 9.898960 11.087524 9.497670 10.454933 40 H 7.123166 9.272993 8.919016 9.030472 9.980808 41 H 4.918316 7.249033 6.647735 6.580805 7.521116 42 H 5.268365 6.497233 2.224433 3.351889 3.512468 43 H 4.667104 6.968243 3.799080 2.601764 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198768 6.630793 6.149631 0.000000 10 N 15.700082 14.237171 13.664689 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201546 14.603323 13 C 3.608974 2.433222 1.453643 4.891506 12.322240 14 C 4.483401 2.890712 2.442641 3.774995 11.368303 15 C 4.966184 3.797460 3.315752 3.605325 10.973559 16 C 5.589384 4.292450 4.233194 4.026390 11.131574 17 C 6.173267 5.240923 5.159059 4.839147 11.392930 18 C 6.439087 5.905141 5.525939 5.125046 11.274219 19 C 5.693680 5.403458 4.756962 5.071847 11.464057 20 C 4.805054 4.318279 3.555083 4.523874 11.465676 21 C 5.794073 4.354066 3.769415 2.409211 9.945398 22 C 7.091316 5.402402 5.044857 1.299079 8.870277 23 C 9.187361 7.247060 7.169028 2.303136 7.766413 24 C 9.310729 7.570252 7.251708 1.377638 6.860398 25 C 10.641958 8.983431 8.579001 2.458567 5.385952 26 C 11.818001 10.044656 9.751687 3.743064 4.826412 27 C 13.053035 11.344687 10.983418 4.878415 3.505829 28 C 13.233961 11.694334 11.182566 5.072164 2.591219 29 C 12.203705 10.805762 10.184387 4.219818 3.506383 30 C 10.876504 9.433835 8.845775 2.835659 4.827576 31 C 14.593092 13.098935 12.550467 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197470 33 H 2.149049 3.226986 2.129020 7.346403 14.521530 34 H 5.902266 4.281488 4.497587 4.105193 11.208149 35 H 7.472403 6.986917 6.609100 5.580814 11.050999 36 H 6.048107 4.897399 4.045268 2.565990 9.703476 37 H 10.040380 8.016918 8.055387 3.346183 7.734632 38 H 11.857684 9.960253 9.809186 4.102894 5.626935 39 H 13.960909 12.182275 11.890204 5.843237 3.488146 40 H 12.523113 11.279109 10.552414 4.848433 3.489157 41 H 10.101777 8.806667 8.111379 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953958 12.122411 43 H 4.151283 2.777996 2.083207 5.076876 12.376283 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612096 1.516208 0.000000 15 C 4.722384 4.145091 2.695378 1.567214 0.000000 16 C 5.119104 5.058549 3.898468 2.589745 1.478807 17 C 5.840226 5.742617 4.984927 3.820047 2.449962 18 C 6.404625 5.876218 5.301486 4.368021 2.816774 19 C 5.879499 4.964879 4.502341 3.883117 2.436575 20 C 4.945183 3.923185 3.175612 2.672040 1.469110 21 C 5.501303 4.801013 2.594305 1.467668 1.580075 22 C 6.623488 6.177549 3.870907 2.617309 2.687449 23 C 8.502751 8.397952 6.064493 4.789601 4.902266 24 C 8.809126 8.383290 6.024067 4.833442 4.741543 25 C 10.211660 9.655730 7.300476 6.185179 5.973830 26 C 11.292597 10.882775 8.498273 7.339366 7.182950 27 C 12.585344 12.073087 9.696003 8.585193 8.356617 28 C 12.903628 12.176248 9.858040 8.844188 8.509112 29 C 11.978360 11.100987 8.853993 7.920744 7.523700 30 C 10.614372 9.797947 7.527545 6.552799 6.198344 31 C 14.300183 13.511602 11.214405 10.236628 9.864632 32 H 1.080583 3.137030 4.464560 4.892512 5.502613 33 H 3.150809 1.079886 2.880078 4.054567 4.431669 34 H 5.195877 5.483382 4.174776 2.766821 2.218762 35 H 7.461595 6.923767 6.344806 5.376467 3.812835 36 H 5.974545 4.904120 2.751064 2.175347 2.208845 37 H 9.267813 9.315380 7.002120 5.728813 5.881808 38 H 11.217759 11.003842 8.617466 7.404306 7.351761 39 H 13.433025 13.014268 10.619986 9.482266 9.289105 40 H 12.408873 11.374620 9.222714 8.393185 7.925146 41 H 9.943198 8.982199 6.796768 5.918964 5.502755 42 H 4.148554 2.668223 1.085169 2.174632 2.906555 43 H 3.892870 3.180837 1.092735 2.117184 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639138 3.742178 4.081581 3.659906 2.647772 22 C 3.118976 4.178473 4.709158 4.631648 3.880467 23 C 4.785141 5.668905 6.416718 6.694772 6.158033 24 C 4.863344 5.629881 6.078412 6.235102 5.775634 25 C 6.109190 6.702047 6.964812 7.140333 6.829958 26 C 7.157737 7.723008 8.095763 8.395616 8.120366 27 C 8.362863 8.826903 9.067051 9.361625 9.176844 28 C 8.660573 9.039493 9.057641 9.245025 9.132650 29 C 7.824218 8.191509 8.068177 8.127126 8.013007 30 C 6.522451 6.990680 6.963894 6.999240 6.783741 31 C 10.020233 10.327530 10.262336 10.451607 10.408385 32 H 5.667108 6.319739 7.009579 6.635762 5.801747 33 H 5.513827 6.104625 5.988963 4.901058 3.914421 34 H 1.081342 2.107930 3.395055 3.852324 3.427162 35 H 3.307281 2.182486 1.088617 2.160071 3.324148 36 H 3.478054 4.396283 4.401357 3.723675 2.718974 37 H 5.620593 6.454102 7.289129 7.668444 7.171260 38 H 7.193208 7.819344 8.373728 8.754143 8.428567 39 H 9.210420 9.666864 9.977757 10.339413 10.163877 40 H 8.327938 8.617009 8.316953 8.281160 8.233481 41 H 5.995894 6.453273 6.283507 6.169650 5.937946 42 H 4.304064 5.235827 5.257138 4.249773 2.949835 43 H 4.681010 5.871119 6.284428 5.534264 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447179 6.306977 5.211568 4.269197 2.794733 29 C 6.478222 5.512496 4.953644 3.762221 2.420028 30 C 5.119744 4.128439 3.772868 2.484392 1.398604 31 C 8.822802 7.722940 6.621678 5.702906 4.228453 32 H 6.332615 7.343034 9.050655 9.479272 10.912342 33 H 5.011421 6.459031 8.787385 8.609843 9.786628 34 H 2.953473 3.075193 4.323912 4.700268 6.035593 35 H 4.926037 5.369089 6.841649 6.420030 7.126955 36 H 1.084759 2.125341 4.475127 3.907332 4.938953 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228562 6.869616 5.064588 4.650264 3.402033 40 H 6.931727 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760066 4.148674 6.475679 6.206988 7.351025 43 H 3.057453 4.072792 6.035228 6.085969 7.359036 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452619 3.717733 32 H 11.926721 13.248401 13.644705 12.777363 11.402825 33 H 11.074519 12.194869 12.175685 11.024116 9.776394 34 H 6.941817 8.218930 8.687093 7.990364 6.669856 35 H 8.193593 9.052010 8.975154 8.017553 7.039254 36 H 6.269772 7.328689 7.303770 6.204578 4.915532 37 H 2.911850 4.247454 5.289309 5.314832 4.315988 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631291 9.739438 9.746824 8.640116 7.374312 43 H 8.484729 9.690214 9.914048 8.977460 7.663993 31 32 33 34 35 31 C 0.000000 32 H 15.055513 0.000000 33 H 13.462508 4.166214 0.000000 34 H 10.077561 5.610813 6.084711 0.000000 35 H 10.094232 8.033213 6.981913 4.187721 0.000000 36 H 8.617819 6.902242 4.883701 3.962516 5.180002 37 H 6.628637 9.736496 9.759992 5.033681 7.658874 38 H 4.579181 11.773220 11.295931 6.817657 8.522630 39 H 2.673493 14.053233 13.177065 8.986883 9.937876 40 H 2.673744 13.256427 11.197328 8.613253 8.210688 41 H 4.593721 10.783832 8.886281 6.289849 6.408555 42 H 11.049258 5.198523 2.576441 4.789096 6.246654 43 H 11.269268 4.796670 3.546157 4.769361 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633189 2.243273 0.000000 39 H 8.332280 4.693942 2.450941 0.000000 40 H 6.513229 6.336644 4.950816 4.297747 0.000000 41 H 4.096838 4.789742 4.289799 4.949459 2.475537 42 H 2.495795 7.477385 8.881626 10.716308 8.886663 43 H 3.193499 6.906281 8.548513 10.574644 9.391761 41 42 43 41 H 0.000000 42 H 6.535965 0.000000 43 H 7.008014 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200899 0.0637569 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3187860032 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000064 0.000036 -0.000027 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2389 1994. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000966 0.000000017 -0.000000470 2 9 0.000000665 0.000001951 -0.000000428 3 9 0.000001131 -0.000000189 0.000000711 4 8 -0.000000455 0.000000043 -0.000000235 5 1 -0.000000393 0.000000013 -0.000000187 6 7 0.000000869 -0.000000162 0.000000342 7 7 0.000000096 -0.000000046 0.000000095 8 7 0.000000296 -0.000000463 0.000000303 9 7 -0.000000402 -0.000000225 -0.000000089 10 7 -0.000000562 -0.000000630 -0.000000404 11 6 0.000000287 -0.000000051 0.000000229 12 6 0.000000939 -0.000000611 0.000000764 13 6 0.000000278 -0.000000691 0.000000389 14 6 -0.000000114 -0.000000492 0.000000015 15 6 0.000000760 0.000000670 0.000000154 16 6 0.000000265 0.000000868 -0.000000188 17 6 0.000000627 0.000001357 -0.000000245 18 6 0.000001407 0.000001268 0.000000108 19 6 0.000001679 0.000000580 0.000000434 20 6 0.000001148 0.000000430 0.000000218 21 6 0.000000201 -0.000000248 0.000000183 22 6 -0.000000372 -0.000000088 -0.000000026 23 6 -0.000001089 0.000000111 -0.000000536 24 6 -0.000000764 -0.000000124 -0.000000280 25 6 -0.000000703 -0.000000185 -0.000000242 26 6 -0.000001154 -0.000000057 -0.000000547 27 6 -0.000001167 -0.000000221 -0.000000497 28 6 -0.000000672 -0.000000411 -0.000000239 29 6 -0.000000150 -0.000000422 0.000000022 30 6 -0.000000211 -0.000000456 0.000000029 31 6 -0.000000730 -0.000000223 0.000000374 32 1 0.000000154 0.000000278 -0.000000064 33 1 0.000001237 -0.000000687 0.000000816 34 1 -0.000000122 0.000000878 -0.000000403 35 1 0.000001517 0.000001641 0.000000120 36 1 0.000000403 -0.000000592 0.000000398 37 1 -0.000001597 0.000000197 -0.000000802 38 1 -0.000001589 0.000000073 -0.000000733 39 1 -0.000001546 -0.000000070 -0.000000641 40 1 0.000000183 -0.000000600 0.000000335 41 1 0.000000142 -0.000000468 0.000000253 42 1 0.000000587 -0.000000906 0.000000609 43 1 -0.000000114 -0.000001057 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 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 0.000000348 RMS 0.000000056 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 208 232 DE= 4.00D-11 DEPred=-7.20D-11 R=-5.56D-01 Trust test=-5.56D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00061 0.00214 0.00276 0.00388 0.00998 Eigenvalues --- 0.01211 0.01526 0.01581 0.01629 0.01824 Eigenvalues --- 0.01876 0.01967 0.01991 0.02050 0.02117 Eigenvalues --- 0.02140 0.02170 0.02189 0.02195 0.02218 Eigenvalues --- 0.02233 0.02240 0.02257 0.02310 0.02457 Eigenvalues --- 0.02464 0.02542 0.02592 0.02653 0.02885 Eigenvalues --- 0.03366 0.03876 0.04331 0.05364 0.05619 Eigenvalues --- 0.05812 0.05883 0.06642 0.06749 0.07516 Eigenvalues --- 0.07833 0.08641 0.09200 0.10195 0.12638 Eigenvalues --- 0.13152 0.14366 0.15844 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16054 0.16148 Eigenvalues --- 0.16812 0.17866 0.19866 0.20578 0.21290 Eigenvalues --- 0.22019 0.22540 0.22838 0.22915 0.24008 Eigenvalues --- 0.24291 0.24341 0.24490 0.24827 0.25006 Eigenvalues --- 0.25258 0.25922 0.26184 0.27402 0.28405 Eigenvalues --- 0.29562 0.29958 0.31402 0.32011 0.32522 Eigenvalues --- 0.33229 0.33885 0.34514 0.35047 0.35125 Eigenvalues --- 0.35313 0.35369 0.35433 0.35472 0.35489 Eigenvalues --- 0.35548 0.35668 0.35785 0.35865 0.35991 Eigenvalues --- 0.36041 0.36237 0.36942 0.40958 0.42561 Eigenvalues --- 0.42775 0.44073 0.44858 0.46066 0.46645 Eigenvalues --- 0.47007 0.48282 0.48539 0.49749 0.50037 Eigenvalues --- 0.51162 0.52084 0.52133 0.53267 0.54257 Eigenvalues --- 0.55045 0.56316 0.57284 0.59651 0.60730 Eigenvalues --- 0.65055 0.67868 1.42527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-4.86126571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.36910 0.28917 0.34173 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 0.00000 -0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 -0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 0.00000 -0.00000 1.94635 A29 2.08084 -0.00000 -0.00000 0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 0.00000 2.13013 A41 2.05394 0.00000 0.00000 -0.00000 0.00000 2.05395 A42 2.11431 -0.00000 0.00000 -0.00000 0.00000 2.11431 A43 2.10718 -0.00000 -0.00000 0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 0.00000 2.02652 A46 2.14696 -0.00000 -0.00000 0.00000 -0.00000 2.14696 A47 1.93019 -0.00000 0.00000 -0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95563 0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 -0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12967 0.00000 -0.00000 0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 -0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 -0.00000 0.00000 -3.02773 D22 1.18529 0.00000 0.00000 -0.00000 0.00000 1.18529 D23 2.25164 0.00000 0.00000 -0.00000 0.00000 2.25164 D24 0.09529 0.00000 0.00000 -0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 -0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 0.00000 0.00000 -3.12562 D28 0.00156 0.00000 0.00000 -0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54577 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92430 0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45076 0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07443 0.00000 0.00000 0.00000 0.00001 -0.07442 D43 0.10019 -0.00000 -0.00000 0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 -0.00000 2.67303 D45 -2.36107 -0.00000 -0.00000 0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 0.00000 0.00000 0.30109 D49 -0.25974 -0.00000 -0.00000 0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 -0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00000 0.00000 0.03502 D54 3.04466 -0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 0.00000 -0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 -0.00000 0.00000 0.49314 D57 1.19641 0.00000 0.00000 -0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 -0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 -0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 0.00000 -2.56588 D61 2.31372 0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 -0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 0.00000 -2.47831 D71 -0.25823 -0.00000 -0.00000 0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 0.00000 -0.24084 D75 -0.09337 0.00000 0.00003 0.00000 0.00003 -0.09334 D76 3.02130 0.00000 0.00002 -0.00000 0.00002 3.02132 D77 1.24511 0.00000 0.00002 0.00000 0.00002 1.24513 D78 -1.92341 0.00000 0.00002 -0.00000 0.00002 -1.92339 D79 -2.68969 0.00000 0.00002 0.00000 0.00002 -2.68967 D80 0.42498 0.00000 0.00002 0.00000 0.00002 0.42500 D81 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 -0.00000 0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D85 -3.13930 -0.00000 -0.00002 0.00000 -0.00002 -3.13932 D86 0.00228 -0.00000 -0.00002 0.00000 -0.00002 0.00226 D87 0.00175 -0.00000 -0.00002 -0.00000 -0.00002 0.00172 D88 -3.13985 0.00000 -0.00002 -0.00000 -0.00002 -3.13988 D89 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 -0.00000 0.00000 -0.00040 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 -0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 -0.00000 3.14136 D111 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000090 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.972414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728839 5.277934 7.316784 2 9 0 -1.125666 7.880300 3.771354 3 9 0 3.832359 9.717975 3.954477 4 8 0 3.138748 5.678178 4.877472 5 1 0 3.377170 5.429822 3.958311 6 7 0 5.322742 7.403092 0.970485 7 7 0 4.498330 5.999974 2.520861 8 7 0 4.998408 7.112431 3.111067 9 7 0 2.015984 7.547908 8.471431 10 7 0 -0.444538 9.372459 15.439511 11 6 0 4.713148 6.224589 1.238930 12 6 0 5.480127 7.934857 2.169663 13 6 0 4.933346 7.261402 4.555592 14 6 0 3.529276 6.988487 5.058574 15 6 0 2.380143 8.045000 4.919166 16 6 0 1.043546 7.521089 4.564349 17 6 0 0.089432 8.349155 4.105254 18 6 0 0.282132 9.779888 4.196167 19 6 0 1.557714 10.217347 4.183359 20 6 0 2.589033 9.396520 4.382468 21 6 0 3.037537 7.616466 6.290599 22 6 0 2.288287 6.928980 7.362204 23 6 0 1.086613 5.483352 8.893705 24 6 0 1.331604 6.744132 9.356561 25 6 0 0.942202 7.293466 10.668430 26 6 0 0.248422 6.521609 11.607187 27 6 0 -0.110377 7.050910 12.833829 28 6 0 0.222776 8.373315 13.143685 29 6 0 0.915650 9.154593 12.215051 30 6 0 1.269335 8.614585 10.990493 31 6 0 -0.146545 8.926230 14.413898 32 1 0 4.420074 5.514098 0.479345 33 1 0 5.925474 8.891640 2.398544 34 1 0 0.837037 6.467186 4.690618 35 1 0 -0.579603 10.399863 4.437270 36 1 0 3.644139 8.421706 6.691003 37 1 0 0.575983 4.668841 9.384840 38 1 0 -0.017419 5.494983 11.384249 39 1 0 -0.647625 6.444905 13.553950 40 1 0 1.173683 10.179455 12.455499 41 1 0 1.805954 9.213387 10.265698 42 1 0 5.276780 8.258774 4.810333 43 1 0 5.594747 6.525114 5.018733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243146 0.000000 3 F 5.953475 5.290803 0.000000 4 O 2.845748 4.925248 4.201544 0.000000 5 H 3.744249 5.129847 4.312246 0.981520 0.000000 6 N 7.596574 7.046600 4.060066 4.796843 4.075064 7 N 5.585007 6.060421 4.040087 2.739641 1.910062 8 N 5.634138 6.207245 2.976553 2.938640 2.485440 9 N 2.562897 5.663141 5.330224 4.203930 5.167917 10 N 9.352401 11.782885 12.260394 11.749227 12.726657 11 C 6.836853 6.576192 4.511510 4.002035 3.132335 12 C 6.901033 6.797418 3.013338 4.231653 3.727854 13 C 4.671958 6.140822 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718793 3.692600 2.416279 2.485772 2.959132 16 C 3.616251 2.337382 3.602184 2.807889 3.191627 17 C 4.736452 1.344537 3.988221 4.126592 4.399241 18 C 5.665581 2.402249 3.558983 5.044646 5.344054 19 C 5.851960 3.582187 2.340037 4.856492 5.126545 20 C 5.129609 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873239 3.241226 2.400860 3.215016 22 C 1.743845 5.045224 4.666397 2.908897 3.875517 23 C 1.715031 6.072727 7.061666 4.514349 5.441289 24 C 2.543270 6.206738 6.654325 4.946137 5.920545 25 C 3.989323 7.224272 7.701196 6.400716 7.377529 26 C 4.705945 8.070591 9.034674 7.372546 8.335848 27 C 6.079799 9.156809 10.074786 8.703151 9.672938 28 C 6.767746 9.481664 9.963872 9.170438 10.148174 29 C 6.299427 8.779910 8.778478 8.418295 9.386520 30 C 4.984027 7.641412 7.569154 7.034644 8.002329 31 C 8.197326 10.738547 11.218647 10.596529 11.574141 32 H 7.351808 6.869604 5.485847 4.583910 3.632899 33 H 7.406733 7.254378 2.735852 4.923135 4.572845 34 H 3.017678 2.587304 4.481237 2.440353 2.839837 35 H 6.313055 2.662673 4.490376 6.026129 6.370775 36 H 3.734070 5.618586 3.033861 3.327350 4.060818 37 H 2.444776 6.687324 8.098555 5.282320 6.154101 38 H 4.431794 8.054447 9.373152 7.234162 8.165295 39 H 6.775813 9.898892 11.087521 9.497671 10.454934 40 H 7.123166 9.272944 8.919019 9.030474 9.980810 41 H 4.918316 7.249001 6.647740 6.580807 7.521118 42 H 5.268357 6.497233 2.224434 3.351889 3.512467 43 H 4.667091 6.968245 3.799080 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630794 6.149634 0.000000 10 N 15.700085 14.237175 13.664697 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201549 14.603330 13 C 3.608974 2.433222 1.453643 4.891512 12.322253 14 C 4.483402 2.890712 2.442641 3.774996 11.368306 15 C 4.966187 3.797462 3.315753 3.605316 10.973543 16 C 5.589392 4.292455 4.233198 4.026369 11.131538 17 C 6.173277 5.240929 5.159064 4.839121 11.392878 18 C 6.439094 5.905144 5.525941 5.125023 11.274167 19 C 5.693683 5.403458 4.756962 5.071832 11.464023 20 C 4.805055 4.318278 3.555083 4.523866 11.465659 21 C 5.794075 4.354066 3.769415 2.409212 9.945399 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247058 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251710 1.377638 6.860399 25 C 10.641959 8.983432 8.579005 2.458567 5.385952 26 C 11.818002 10.044658 9.751692 3.743064 4.826412 27 C 13.053036 11.344689 10.983423 4.878415 3.505829 28 C 13.233963 11.694336 11.182572 5.072164 2.591219 29 C 12.203708 10.805764 10.184393 4.219818 3.506383 30 C 10.876507 9.433837 8.845780 2.835659 4.827577 31 C 14.593095 13.098938 12.550474 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197468 33 H 2.149049 3.226985 2.129020 7.346407 14.521539 34 H 5.902275 4.281495 4.497592 4.105170 11.208112 35 H 7.472411 6.986921 6.609103 5.580787 11.050933 36 H 6.048108 4.897399 4.045267 2.565996 9.703485 37 H 10.040380 8.016916 8.055384 3.346183 7.734632 38 H 11.857685 9.960254 9.809190 4.102894 5.626936 39 H 13.960909 12.182277 11.890210 5.843238 3.488146 40 H 12.523116 11.279112 10.552420 4.848434 3.489157 41 H 10.101780 8.806669 8.111382 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953964 12.122426 43 H 4.151282 2.777997 2.083207 5.076886 12.376306 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612097 1.516208 0.000000 15 C 4.722387 4.145093 2.695377 1.567214 0.000000 16 C 5.119111 5.058554 3.898469 2.589745 1.478807 17 C 5.840234 5.742625 4.984928 3.820047 2.449963 18 C 6.404631 5.876223 5.301486 4.368021 2.816774 19 C 5.879501 4.964882 4.502340 3.883117 2.436574 20 C 4.945183 3.923186 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687448 23 C 8.502750 8.397951 6.064490 4.789599 4.902267 24 C 8.809126 8.383292 6.024071 4.833443 4.741537 25 C 10.211660 9.655734 7.300483 6.185180 5.973819 26 C 11.292597 10.882779 8.498283 7.339367 7.182937 27 C 12.585344 12.073092 9.696013 8.585195 8.356602 28 C 12.903629 12.176253 9.858051 8.844191 8.509097 29 C 11.978361 11.100992 8.854003 7.920746 7.523688 30 C 10.614373 9.797952 7.527553 6.552801 6.198334 31 C 14.300184 13.511608 11.214417 10.236630 9.864617 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195886 5.483389 4.174776 2.766820 2.218763 35 H 7.461602 6.923772 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315379 7.002116 5.728811 5.881810 38 H 11.217758 11.003845 8.617475 7.404307 7.351748 39 H 13.433024 13.014273 10.619998 9.482267 9.289089 40 H 12.408875 11.374625 9.222724 8.393187 7.925135 41 H 9.943200 8.982203 6.796775 5.918966 5.502747 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639136 3.742176 4.081580 3.659907 2.647774 22 C 3.118969 4.178466 4.709154 4.631647 3.880467 23 C 4.785138 5.668902 6.416719 6.694774 6.158036 24 C 4.863326 5.629859 6.078394 6.235092 5.775629 25 C 6.109165 6.702013 6.964781 7.140314 6.829949 26 C 7.157706 7.722966 8.095724 8.395591 8.120353 27 C 8.362830 8.826856 9.067006 9.361597 9.176830 28 C 8.660541 9.039446 9.057596 9.244996 9.132636 29 C 7.824190 8.191469 8.068137 8.127101 8.012995 30 C 6.522427 6.990647 6.963862 6.999221 6.783732 31 C 10.020198 10.327480 10.262287 10.451575 10.408369 32 H 5.667116 6.319748 7.009585 6.635764 5.801748 33 H 5.513832 6.104632 5.988968 4.901060 3.914422 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396282 4.401358 3.723678 2.718978 37 H 5.620594 6.454105 7.289135 7.668450 7.171265 38 H 7.193177 7.819302 8.373690 8.754118 8.428554 39 H 9.210384 9.666813 9.977709 10.339382 10.163860 40 H 8.327911 8.616970 8.316915 8.281136 8.233470 41 H 5.995876 6.453248 6.283484 6.169636 5.937941 42 H 4.304063 5.235826 5.257137 4.249771 2.949834 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343034 9.050654 9.479272 10.912341 33 H 5.011421 6.459032 8.787384 8.609846 9.786633 34 H 2.953470 3.075183 4.323905 4.700247 6.035565 35 H 4.926036 5.369084 6.841650 6.420009 7.126918 36 H 1.084759 2.125342 4.475127 3.907336 4.938959 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206992 7.351033 43 H 3.057452 4.072793 6.035225 6.085976 7.359050 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248398 13.644703 12.777362 11.402824 33 H 11.074524 12.194875 12.175692 11.024123 9.776400 34 H 6.941784 8.218894 8.687059 7.990334 6.669830 35 H 8.193546 9.051954 8.975098 8.017504 7.039214 36 H 6.269779 7.328697 7.303778 6.204586 4.915538 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631301 9.739451 9.746837 8.640127 7.374321 43 H 8.484746 9.690234 9.914068 8.977477 7.664006 31 32 33 34 35 31 C 0.000000 32 H 15.055511 0.000000 33 H 13.462517 4.166214 0.000000 34 H 10.077525 5.610823 6.084716 0.000000 35 H 10.094170 8.033221 6.981918 4.187721 0.000000 36 H 8.617827 6.902242 4.883701 3.962513 5.180002 37 H 6.628637 9.736495 9.759991 5.033678 7.658880 38 H 4.579181 11.773217 11.295936 6.817623 8.522584 39 H 2.673493 14.053229 13.177072 8.986845 9.937816 40 H 2.673744 13.256427 11.197336 8.613225 8.210639 41 H 4.593721 10.783833 8.886286 6.289828 6.408525 42 H 11.049273 5.198523 2.576441 4.789095 6.246652 43 H 11.269291 4.796671 3.546155 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633195 2.243272 0.000000 39 H 8.332288 4.693942 2.450941 0.000000 40 H 6.513236 6.336644 4.950816 4.297747 0.000000 41 H 4.096844 4.789742 4.289799 4.949459 2.475537 42 H 2.495793 7.477381 8.881636 10.716321 8.886675 43 H 3.193496 6.906275 8.548530 10.574666 9.391778 41 42 43 41 H 0.000000 42 H 6.535972 0.000000 43 H 7.008024 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200907 0.0637570 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3192680930 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000031 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2863. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2743 94. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2863. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2844 543. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 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 -0.000001094 0.000000148 -0.000000529 2 9 0.000000575 0.000001909 -0.000000509 3 9 0.000001379 -0.000000113 0.000000680 4 8 -0.000000455 0.000000006 -0.000000190 5 1 -0.000000406 0.000000030 -0.000000214 6 7 0.000000890 -0.000000223 0.000000479 7 7 0.000000032 -0.000000177 0.000000063 8 7 0.000000366 -0.000000435 0.000000357 9 7 -0.000000117 -0.000000276 -0.000000008 10 7 -0.000000587 -0.000000493 -0.000000013 11 6 0.000000360 -0.000000008 0.000000152 12 6 0.000000894 -0.000000479 0.000000572 13 6 0.000000220 -0.000000705 0.000000405 14 6 0.000000003 -0.000000257 0.000000109 15 6 0.000000454 0.000000303 0.000000143 16 6 0.000000350 0.000000897 -0.000000164 17 6 0.000000862 0.000001400 -0.000000180 18 6 0.000001301 0.000001256 0.000000086 19 6 0.000001493 0.000000758 0.000000386 20 6 0.000001137 0.000000253 0.000000433 21 6 0.000000120 -0.000000258 0.000000157 22 6 -0.000000359 -0.000000107 -0.000000132 23 6 -0.000001226 0.000000074 -0.000000586 24 6 -0.000000740 -0.000000114 -0.000000281 25 6 -0.000000719 -0.000000184 -0.000000254 26 6 -0.000001191 -0.000000090 -0.000000458 27 6 -0.000001091 -0.000000041 -0.000000400 28 6 -0.000000672 -0.000000330 -0.000000082 29 6 -0.000000275 -0.000000527 0.000000185 30 6 -0.000000256 -0.000000347 0.000000058 31 6 -0.000000590 -0.000000533 -0.000000372 32 1 0.000000178 0.000000255 -0.000000023 33 1 0.000001234 -0.000000710 0.000000836 34 1 -0.000000106 0.000000979 -0.000000427 35 1 0.000001559 0.000001596 0.000000066 36 1 0.000000376 -0.000000578 0.000000381 37 1 -0.000001626 0.000000198 -0.000000796 38 1 -0.000001554 0.000000052 -0.000000734 39 1 -0.000001474 -0.000000085 -0.000000661 40 1 0.000000175 -0.000000629 0.000000297 41 1 0.000000105 -0.000000457 0.000000214 42 1 0.000000605 -0.000000893 0.000000612 43 1 -0.000000130 -0.000001065 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001909 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 0.000000290 RMS 0.000000061 Search for a local minimum. Step number 233 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -2.50D-11 DEPred=-1.97D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00061 0.00214 0.00276 0.00388 0.00998 Eigenvalues --- 0.01211 0.01526 0.01581 0.01629 0.01824 Eigenvalues --- 0.01876 0.01967 0.01991 0.02050 0.02117 Eigenvalues --- 0.02140 0.02170 0.02189 0.02195 0.02218 Eigenvalues --- 0.02233 0.02240 0.02257 0.02310 0.02457 Eigenvalues --- 0.02464 0.02542 0.02592 0.02653 0.02885 Eigenvalues --- 0.03366 0.03876 0.04331 0.05364 0.05619 Eigenvalues --- 0.05812 0.05883 0.06642 0.06749 0.07516 Eigenvalues --- 0.07833 0.08641 0.09200 0.10195 0.12638 Eigenvalues --- 0.13152 0.14366 0.15844 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16054 0.16148 Eigenvalues --- 0.16812 0.17866 0.19866 0.20578 0.21290 Eigenvalues --- 0.22019 0.22540 0.22838 0.22915 0.24008 Eigenvalues --- 0.24291 0.24341 0.24490 0.24827 0.25006 Eigenvalues --- 0.25258 0.25922 0.26184 0.27402 0.28405 Eigenvalues --- 0.29562 0.29958 0.31402 0.32011 0.32522 Eigenvalues --- 0.33229 0.33885 0.34514 0.35047 0.35125 Eigenvalues --- 0.35313 0.35369 0.35433 0.35472 0.35489 Eigenvalues --- 0.35548 0.35668 0.35785 0.35865 0.35991 Eigenvalues --- 0.36041 0.36237 0.36942 0.40958 0.42561 Eigenvalues --- 0.42775 0.44073 0.44858 0.46066 0.46645 Eigenvalues --- 0.47007 0.48282 0.48539 0.49749 0.50037 Eigenvalues --- 0.51162 0.52084 0.52133 0.53267 0.54257 Eigenvalues --- 0.55045 0.56316 0.57284 0.59651 0.60730 Eigenvalues --- 0.65055 0.67868 1.42527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-9.84420892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22941 0.77059 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 0.00000 0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 -0.00000 0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 -0.00000 0.00000 0.00000 2.06497 R21 2.96161 -0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 -0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 0.00000 1.90778 A6 2.09494 0.00000 -0.00000 0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 0.00000 2.28035 A8 1.95493 0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 0.00000 0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 -0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 -0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 -0.00000 0.00000 0.00000 2.15126 A28 1.94635 -0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 0.00000 0.00000 2.10299 A31 2.10047 0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 -0.00000 0.00000 0.00000 2.05395 A42 2.11431 -0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 0.00000 2.02652 A46 2.14696 0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 0.00000 0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 0.00000 0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 -0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 0.00000 0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 -0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 0.00000 -0.00513 D17 3.13428 0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 0.00000 -0.00000 -0.87137 D21 -3.02773 -0.00000 -0.00000 0.00000 -0.00000 -3.02773 D22 1.18529 -0.00000 -0.00000 0.00000 -0.00000 1.18529 D23 2.25164 -0.00000 -0.00000 0.00000 0.00000 2.25164 D24 0.09529 -0.00000 -0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 -0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 -0.00000 0.00000 0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 0.00000 0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 -0.00000 0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 0.00001 0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 0.00001 0.00000 -0.07442 D43 0.10018 0.00000 0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 0.00000 0.00000 0.03502 D54 3.04466 -0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 0.00000 0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 0.00000 0.00000 -2.56588 D61 2.31373 -0.00000 -0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 0.00000 0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 0.00000 0.00000 -0.00000 0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 -0.00000 -0.24084 D75 -0.09334 -0.00000 -0.00002 0.00003 0.00001 -0.09333 D76 3.02132 -0.00000 -0.00002 0.00003 0.00001 3.02133 D77 1.24513 -0.00000 -0.00002 0.00003 0.00001 1.24514 D78 -1.92339 -0.00000 -0.00002 0.00003 0.00001 -1.92338 D79 -2.68967 -0.00000 -0.00002 0.00003 0.00001 -2.68966 D80 0.42500 -0.00000 -0.00002 0.00003 0.00001 0.42501 D81 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00550 D82 -3.13557 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13932 0.00000 0.00002 0.00001 0.00003 -3.13929 D86 0.00226 0.00000 0.00002 0.00001 0.00003 0.00229 D87 0.00172 0.00000 0.00002 0.00001 0.00003 0.00175 D88 -3.13988 0.00000 0.00002 0.00001 0.00003 -3.13985 D89 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000132 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.246242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728849 5.277928 7.316786 2 9 0 -1.125665 7.880327 3.771375 3 9 0 3.832372 9.717971 3.954479 4 8 0 3.138742 5.678176 4.877467 5 1 0 3.377161 5.429821 3.958305 6 7 0 5.322736 7.403088 0.970480 7 7 0 4.498320 5.999970 2.520854 8 7 0 4.998405 7.112424 3.111062 9 7 0 2.015988 7.547904 8.471431 10 7 0 -0.444563 9.372466 15.439499 11 6 0 4.713136 6.224588 1.238923 12 6 0 5.480126 7.934850 2.169658 13 6 0 4.933348 7.261391 4.555587 14 6 0 3.529277 6.988482 5.058572 15 6 0 2.380150 8.045002 4.919171 16 6 0 1.043548 7.521100 4.564358 17 6 0 0.089438 8.349173 4.105270 18 6 0 0.282147 9.779905 4.196186 19 6 0 1.557731 10.217356 4.183373 20 6 0 2.589046 9.396522 4.382476 21 6 0 3.037546 7.616460 6.290600 22 6 0 2.288294 6.928975 7.362205 23 6 0 1.086620 5.483347 8.893706 24 6 0 1.331608 6.744128 9.356561 25 6 0 0.942202 7.293464 10.668428 26 6 0 0.248453 6.521596 11.607199 27 6 0 -0.110353 7.050899 12.833838 28 6 0 0.222764 8.373317 13.143678 29 6 0 0.915609 9.154606 12.215030 30 6 0 1.269299 8.614595 10.990476 31 6 0 -0.146564 8.926234 14.413888 32 1 0 4.420056 5.514101 0.479337 33 1 0 5.925478 8.891630 2.398541 34 1 0 0.837034 6.467198 4.690625 35 1 0 -0.579584 10.399885 4.437295 36 1 0 3.644154 8.421695 6.691005 37 1 0 0.575988 4.668837 9.384841 38 1 0 -0.017358 5.494959 11.384275 39 1 0 -0.647576 6.444885 13.553970 40 1 0 1.173613 10.179478 12.455466 41 1 0 1.805896 9.213405 10.265670 42 1 0 5.276787 8.258760 4.810330 43 1 0 5.594745 6.525099 5.018725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243155 0.000000 3 F 5.953478 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129850 4.312246 0.981520 0.000000 6 N 7.596574 7.046605 4.060064 4.796843 4.075064 7 N 5.585005 6.060425 4.040086 2.739640 1.910062 8 N 5.634136 6.207248 2.976552 2.938639 2.485439 9 N 2.562897 5.663128 5.330225 4.203931 5.167917 10 N 9.352401 11.782848 12.260392 11.749228 12.726658 11 C 6.836853 6.576198 4.511509 4.002035 3.132335 12 C 6.901032 6.797422 3.013337 4.231652 3.727853 13 C 4.671955 6.140823 2.758308 2.414702 2.476512 14 C 3.356645 4.911288 2.959898 1.379209 1.913936 15 C 3.718797 3.692600 2.416279 2.485773 2.959133 16 C 3.616257 2.337382 3.602184 2.807889 3.191629 17 C 4.736459 1.344537 3.988221 4.126593 4.399243 18 C 5.665588 2.402249 3.558983 5.044647 5.344056 19 C 5.851966 3.582187 2.340037 4.856492 5.126546 20 C 5.129613 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241228 2.400861 3.215016 22 C 1.743846 5.045221 4.666398 2.908898 3.875517 23 C 1.715031 6.072726 7.061668 4.514348 5.441289 24 C 2.543270 6.206726 6.654326 4.946137 5.920545 25 C 3.989323 7.224253 7.701197 6.400717 7.377529 26 C 4.705945 8.070594 9.034678 7.372545 8.335848 27 C 6.079799 9.156804 10.074789 8.703151 9.672938 28 C 6.767746 9.481633 9.963871 9.170439 10.148175 29 C 6.299427 8.779858 8.778474 8.418297 9.386521 30 C 4.984027 7.641363 7.569150 7.034646 8.002330 31 C 8.197327 10.738513 11.218646 10.596530 11.574142 32 H 7.351808 6.869611 5.485846 4.583910 3.632899 33 H 7.406732 7.254380 2.735851 4.923135 4.572845 34 H 3.017684 2.587305 4.481237 2.440353 2.839839 35 H 6.313063 2.662673 4.490376 6.026129 6.370777 36 H 3.734068 5.618585 3.033864 3.327350 4.060819 37 H 2.444776 6.687323 8.098557 5.282319 6.154101 38 H 4.431794 8.054475 9.373159 7.234161 8.165294 39 H 6.775813 9.898900 11.087527 9.497671 10.454934 40 H 7.123167 9.272875 8.919011 9.030477 9.980812 41 H 4.918316 7.248933 6.647731 6.580810 7.521120 42 H 5.268354 6.497233 2.224435 3.351889 3.512467 43 H 4.667085 6.968245 3.799080 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630795 6.149635 0.000000 10 N 15.700086 14.237177 13.664701 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432671 12 C 1.321201 2.197962 1.339657 7.201550 14.603333 13 C 3.608974 2.433222 1.453643 4.891514 12.322260 14 C 4.483402 2.890712 2.442641 3.774997 11.368307 15 C 4.966188 3.797463 3.315753 3.605311 10.973534 16 C 5.589395 4.292457 4.233199 4.026360 11.131519 17 C 6.173281 5.240932 5.159066 4.839110 11.392849 18 C 6.439098 5.905147 5.525943 5.125012 11.274138 19 C 5.693685 5.403460 4.756963 5.071825 11.464004 20 C 4.805056 4.318279 3.555083 4.523863 11.465649 21 C 5.794075 4.354066 3.769415 2.409212 9.945400 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247057 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251711 1.377638 6.860399 25 C 10.641959 8.983433 8.579006 2.458567 5.385952 26 C 11.818002 10.044657 9.751691 3.743064 4.826412 27 C 13.053037 11.344689 10.983423 4.878416 3.505829 28 C 13.233964 11.694338 11.182575 5.072164 2.591219 29 C 12.203709 10.805767 10.184399 4.219818 3.506383 30 C 10.876508 9.433840 8.845785 2.835659 4.827577 31 C 14.593096 13.098940 12.550478 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197467 33 H 2.149049 3.226985 2.129020 7.346408 14.521543 34 H 5.902279 4.281498 4.497593 4.105161 11.208093 35 H 7.472415 6.986924 6.609104 5.580774 11.050896 36 H 6.048108 4.897399 4.045267 2.565999 9.703489 37 H 10.040379 8.016915 8.055383 3.346183 7.734631 38 H 11.857685 9.960252 9.809186 4.102894 5.626935 39 H 13.960910 12.182276 11.890208 5.843238 3.488146 40 H 12.523117 11.279117 10.552428 4.848434 3.489157 41 H 10.101781 8.806673 8.111391 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953967 12.122434 43 H 4.151282 2.777997 2.083207 5.076891 12.376319 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722388 4.145094 2.695377 1.567214 0.000000 16 C 5.119114 5.058557 3.898470 2.589745 1.478807 17 C 5.840239 5.742628 4.984929 3.820047 2.449963 18 C 6.404635 5.876226 5.301486 4.368021 2.816774 19 C 5.879503 4.964883 4.502340 3.883117 2.436574 20 C 4.945184 3.923186 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397951 6.064489 4.789599 4.902267 24 C 8.809126 8.383293 6.024072 4.833443 4.741534 25 C 10.211660 9.655735 7.300486 6.185180 5.973815 26 C 11.292597 10.882778 8.498280 7.339367 7.182939 27 C 12.585344 12.073092 9.696013 8.585195 8.356603 28 C 12.903629 12.176256 9.858057 8.844192 8.509090 29 C 11.978362 11.100997 8.854014 7.920748 7.523674 30 C 10.614373 9.797956 7.527563 6.552803 6.198320 31 C 14.300184 13.511611 11.214424 10.236632 9.864609 32 H 1.080583 3.137030 4.464561 4.892513 5.502618 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195890 5.483391 4.174777 2.766820 2.218763 35 H 7.461606 6.923775 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267811 9.315378 7.002115 5.728810 5.881811 38 H 11.217758 11.003842 8.617467 7.404306 7.351757 39 H 13.433024 13.014272 10.619995 9.482267 9.289093 40 H 12.408876 11.374631 9.222739 8.393190 7.925115 41 H 9.943200 8.982209 6.796791 5.918969 5.502726 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724303 2.345947 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659907 2.647775 22 C 3.118967 4.178463 4.709151 4.631646 3.880468 23 C 4.785138 5.668902 6.416719 6.694776 6.158037 24 C 4.863319 5.629850 6.078387 6.235088 5.775627 25 C 6.109154 6.701997 6.964767 7.140305 6.829945 26 C 7.157709 7.722969 8.095729 8.395596 8.120357 27 C 8.362827 8.826853 9.067004 9.361597 9.176831 28 C 8.660525 9.039423 9.057573 9.244981 9.132628 29 C 7.824161 8.191428 8.068094 8.127071 8.012979 30 C 6.522399 6.990606 6.963820 6.999191 6.783716 31 C 10.020180 10.327454 10.262260 10.451557 10.408360 32 H 5.667120 6.319753 7.009590 6.635766 5.801749 33 H 5.513833 6.104634 5.988969 4.901061 3.914422 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088618 2.160071 3.324147 36 H 3.478053 4.396282 4.401358 3.723678 2.718979 37 H 5.620594 6.454105 7.289136 7.668451 7.171267 38 H 7.193194 7.819325 8.373714 8.754137 8.428566 39 H 9.210389 9.666821 9.977718 10.339390 10.163866 40 H 8.327873 8.616914 8.316854 8.281093 8.233446 41 H 5.995835 6.453190 6.283421 6.169590 5.937915 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228454 32 H 6.332616 7.343034 9.050654 9.479271 10.912341 33 H 5.011421 6.459032 8.787384 8.609847 9.786635 34 H 2.953468 3.075180 4.323904 4.700240 6.035553 35 H 4.926035 5.369081 6.841650 6.419999 7.126900 36 H 1.084759 2.125342 4.475127 3.907338 4.938962 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475676 6.206994 7.351037 43 H 3.057451 4.072793 6.035223 6.085979 7.359055 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248398 13.644702 12.777360 11.402823 33 H 11.074523 12.194876 12.175696 11.024129 9.776405 34 H 6.941785 8.218891 8.687043 7.990307 6.669804 35 H 8.193552 9.051951 8.975067 8.017449 7.039162 36 H 6.269778 7.328697 7.303782 6.204593 4.915546 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631299 9.739451 9.746844 8.640139 7.374333 43 H 8.484742 9.690233 9.914079 8.977497 7.664026 31 32 33 34 35 31 C 0.000000 32 H 15.055510 0.000000 33 H 13.462521 4.166214 0.000000 34 H 10.077508 5.610828 6.084717 0.000000 35 H 10.094135 8.033226 6.981919 4.187721 0.000000 36 H 8.617831 6.902242 4.883701 3.962512 5.180001 37 H 6.628637 9.736495 9.759990 5.033677 7.658881 38 H 4.579181 11.773218 11.295932 6.817637 8.522612 39 H 2.673493 14.053230 13.177071 8.986848 9.937827 40 H 2.673744 13.256424 11.197344 8.613191 8.210562 41 H 4.593721 10.783831 8.886295 6.289792 6.408448 42 H 11.049280 5.198523 2.576441 4.789095 6.246651 43 H 11.269303 4.796671 3.546155 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633191 2.243273 0.000000 39 H 8.332287 4.693942 2.450941 0.000000 40 H 6.513246 6.336644 4.950816 4.297747 0.000000 41 H 4.096856 4.789742 4.289799 4.949459 2.475536 42 H 2.495792 7.477380 8.881628 10.716318 8.886692 43 H 3.193495 6.906273 8.548516 10.574660 9.391806 41 42 43 41 H 0.000000 42 H 6.535991 0.000000 43 H 7.008054 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200911 0.0637571 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3195225874 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000015 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2508. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2330 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2508. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1177 245. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001017 0.000000113 -0.000000495 2 9 0.000000611 0.000001945 -0.000000467 3 9 0.000001485 -0.000000110 0.000000605 4 8 -0.000000479 -0.000000026 -0.000000175 5 1 -0.000000423 0.000000049 -0.000000230 6 7 0.000000862 -0.000000210 0.000000503 7 7 0.000000014 -0.000000178 0.000000081 8 7 0.000000418 -0.000000462 0.000000358 9 7 -0.000000242 -0.000000226 0.000000002 10 7 -0.000000648 -0.000000438 0.000000062 11 6 0.000000335 0.000000003 0.000000116 12 6 0.000000905 -0.000000449 0.000000571 13 6 0.000000258 -0.000000709 0.000000371 14 6 0.000000091 -0.000000177 0.000000098 15 6 0.000000405 0.000000115 0.000000134 16 6 0.000000389 0.000000872 -0.000000184 17 6 0.000000802 0.000001405 -0.000000181 18 6 0.000001290 0.000001278 0.000000134 19 6 0.000001371 0.000000857 0.000000359 20 6 0.000001150 0.000000225 0.000000482 21 6 0.000000067 -0.000000249 0.000000119 22 6 -0.000000351 -0.000000138 -0.000000121 23 6 -0.000001205 0.000000062 -0.000000553 24 6 -0.000000724 -0.000000100 -0.000000309 25 6 -0.000000718 -0.000000205 -0.000000250 26 6 -0.000001199 -0.000000088 -0.000000474 27 6 -0.000001163 -0.000000143 -0.000000462 28 6 -0.000000662 -0.000000321 -0.000000138 29 6 -0.000000207 -0.000000492 0.000000112 30 6 -0.000000216 -0.000000347 0.000000065 31 6 -0.000000587 -0.000000535 -0.000000329 32 1 0.000000161 0.000000253 -0.000000018 33 1 0.000001252 -0.000000730 0.000000833 34 1 -0.000000102 0.000001011 -0.000000417 35 1 0.000001582 0.000001561 0.000000071 36 1 0.000000387 -0.000000559 0.000000387 37 1 -0.000001595 0.000000197 -0.000000789 38 1 -0.000001575 0.000000077 -0.000000736 39 1 -0.000001526 -0.000000068 -0.000000666 40 1 0.000000201 -0.000000624 0.000000320 41 1 0.000000144 -0.000000480 0.000000249 42 1 0.000000612 -0.000000898 0.000000617 43 1 -0.000000152 -0.000001061 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 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 0.000000165 RMS 0.000000025 Search for a local minimum. Step number 234 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -2.64D-11 DEPred=-1.25D-11 R= 2.12D+00 Trust test= 2.12D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00061 0.00214 0.00276 0.00388 0.00998 Eigenvalues --- 0.01211 0.01526 0.01581 0.01629 0.01824 Eigenvalues --- 0.01876 0.01967 0.01991 0.02050 0.02117 Eigenvalues --- 0.02140 0.02170 0.02189 0.02195 0.02218 Eigenvalues --- 0.02233 0.02240 0.02257 0.02310 0.02457 Eigenvalues --- 0.02464 0.02542 0.02592 0.02653 0.02885 Eigenvalues --- 0.03366 0.03876 0.04331 0.05364 0.05619 Eigenvalues --- 0.05812 0.05883 0.06642 0.06749 0.07516 Eigenvalues --- 0.07833 0.08641 0.09200 0.10195 0.12638 Eigenvalues --- 0.13152 0.14366 0.15844 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16054 0.16148 Eigenvalues --- 0.16812 0.17866 0.19866 0.20578 0.21290 Eigenvalues --- 0.22019 0.22540 0.22838 0.22915 0.24008 Eigenvalues --- 0.24291 0.24341 0.24490 0.24827 0.25006 Eigenvalues --- 0.25258 0.25922 0.26184 0.27402 0.28405 Eigenvalues --- 0.29562 0.29958 0.31402 0.32011 0.32522 Eigenvalues --- 0.33229 0.33885 0.34514 0.35047 0.35125 Eigenvalues --- 0.35313 0.35369 0.35433 0.35472 0.35489 Eigenvalues --- 0.35548 0.35668 0.35785 0.35865 0.35991 Eigenvalues --- 0.36041 0.36237 0.36942 0.40958 0.42561 Eigenvalues --- 0.42775 0.44073 0.44858 0.46066 0.46645 Eigenvalues --- 0.47007 0.48282 0.48539 0.49749 0.50037 Eigenvalues --- 0.51162 0.52084 0.52133 0.53267 0.54257 Eigenvalues --- 0.55045 0.56316 0.57284 0.59651 0.60730 Eigenvalues --- 0.65055 0.67868 1.42527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-4.89743344D-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: 0.87384 0.12616 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 -0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 -0.00000 0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 0.00000 -0.00000 -0.00000 -0.00000 2.11432 A43 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 -0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 -0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 0.00000 0.00000 -3.02773 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 -0.00000 0.00000 0.00000 2.25164 D24 0.09529 0.00000 -0.00000 0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 -0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85795 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31373 -0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 -0.00000 0.00000 0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 0.00000 -0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09333 -0.00000 -0.00000 -0.00001 -0.00001 -0.09334 D76 3.02133 -0.00000 -0.00000 -0.00001 -0.00001 3.02132 D77 1.24514 -0.00000 -0.00000 -0.00001 -0.00001 1.24513 D78 -1.92338 -0.00000 -0.00000 -0.00001 -0.00001 -1.92339 D79 -2.68966 -0.00000 -0.00000 -0.00001 -0.00001 -2.68967 D80 0.42501 -0.00000 -0.00000 -0.00001 -0.00001 0.42500 D81 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 -0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13929 -0.00000 -0.00000 -0.00000 -0.00001 -3.13930 D86 0.00229 -0.00000 -0.00000 -0.00000 -0.00001 0.00228 D87 0.00175 -0.00000 -0.00000 -0.00000 -0.00001 0.00175 D88 -3.13985 -0.00000 -0.00000 -0.00000 -0.00001 -3.13985 D89 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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=-9.721026D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728830 5.277935 7.316781 2 9 0 -1.125665 7.880312 3.771353 3 9 0 3.832365 9.717974 3.954479 4 8 0 3.138744 5.678177 4.877470 5 1 0 3.377166 5.429821 3.958309 6 7 0 5.322745 7.403089 0.970486 7 7 0 4.498327 5.999972 2.520860 8 7 0 4.998408 7.112428 3.111067 9 7 0 2.015984 7.547906 8.471431 10 7 0 -0.444539 9.372460 15.439511 11 6 0 4.713147 6.224589 1.238930 12 6 0 5.480130 7.934853 2.169664 13 6 0 4.933346 7.261397 4.555592 14 6 0 3.529275 6.988485 5.058574 15 6 0 2.380145 8.045001 4.919166 16 6 0 1.043546 7.521094 4.564347 17 6 0 0.089435 8.349163 4.105254 18 6 0 0.282139 9.779896 4.196169 19 6 0 1.557721 10.217351 4.183362 20 6 0 2.589038 9.396521 4.382471 21 6 0 3.037537 7.616464 6.290599 22 6 0 2.288284 6.928979 7.362203 23 6 0 1.086605 5.483353 8.893702 24 6 0 1.331601 6.744131 9.356560 25 6 0 0.942201 7.293465 10.668430 26 6 0 0.248443 6.521600 11.607197 27 6 0 -0.110357 7.050902 12.833839 28 6 0 0.222776 8.373315 13.143685 29 6 0 0.915629 9.154600 12.215041 30 6 0 1.269313 8.614591 10.990484 31 6 0 -0.146545 8.926230 14.413898 32 1 0 4.420071 5.514099 0.479344 33 1 0 5.925480 8.891634 2.398547 34 1 0 0.837035 6.467191 4.690615 35 1 0 -0.579596 10.399872 4.437273 36 1 0 3.644141 8.421702 6.691004 37 1 0 0.575970 4.668844 9.384836 38 1 0 -0.017380 5.494968 11.384268 39 1 0 -0.647587 6.444891 13.553967 40 1 0 1.173646 10.179468 12.455481 41 1 0 1.805917 9.213399 10.265681 42 1 0 5.276782 8.258768 4.810335 43 1 0 5.594744 6.525107 5.018733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243144 0.000000 3 F 5.953475 5.290803 0.000000 4 O 2.845749 4.925248 4.201544 0.000000 5 H 3.744250 5.129848 4.312247 0.981520 0.000000 6 N 7.596575 7.046601 4.060066 4.796843 4.075065 7 N 5.585008 6.060421 4.040087 2.739641 1.910062 8 N 5.634139 6.207245 2.976553 2.938640 2.485440 9 N 2.562897 5.663143 5.330224 4.203931 5.167917 10 N 9.352401 11.782883 12.260393 11.749227 12.726657 11 C 6.836854 6.576193 4.511510 4.002035 3.132336 12 C 6.901034 6.797419 3.013339 4.231653 3.727854 13 C 4.671959 6.140822 2.758308 2.414702 2.476512 14 C 3.356647 4.911288 2.959898 1.379209 1.913936 15 C 3.718793 3.692600 2.416279 2.485772 2.959132 16 C 3.616250 2.337382 3.602184 2.807889 3.191627 17 C 4.736450 1.344537 3.988220 4.126592 4.399241 18 C 5.665579 2.402249 3.558983 5.044646 5.344054 19 C 5.851959 3.582187 2.340037 4.856492 5.126546 20 C 5.129608 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873239 3.241227 2.400860 3.215016 22 C 1.743845 5.045224 4.666397 2.908898 3.875517 23 C 1.715031 6.072726 7.061666 4.514349 5.441290 24 C 2.543270 6.206739 6.654325 4.946137 5.920546 25 C 3.989323 7.224274 7.701196 6.400717 7.377530 26 C 4.705945 8.070608 9.034677 7.372545 8.335848 27 C 6.079799 9.156824 10.074788 8.703151 9.672939 28 C 6.767746 9.481663 9.963871 9.170438 10.148175 29 C 6.299427 8.779895 8.778475 8.418296 9.386520 30 C 4.984027 7.641396 7.569151 7.034645 8.002330 31 C 8.197326 10.738546 11.218646 10.596529 11.574141 32 H 7.351809 6.869605 5.485848 4.583910 3.632899 33 H 7.406735 7.254379 2.735853 4.923136 4.572845 34 H 3.017677 2.587304 4.481237 2.440352 2.839836 35 H 6.313053 2.662673 4.490376 6.026129 6.370775 36 H 3.734070 5.618586 3.033862 3.327350 4.060818 37 H 2.444776 6.687322 8.098554 5.282320 6.154102 38 H 4.431795 8.054479 9.373157 7.234162 8.165295 39 H 6.775813 9.898916 11.087525 9.497671 10.454934 40 H 7.123166 9.272919 8.919013 9.030475 9.980810 41 H 4.918316 7.248972 6.647733 6.580808 7.521118 42 H 5.268358 6.497233 2.224434 3.351889 3.512467 43 H 4.667092 6.968245 3.799080 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630794 6.149634 0.000000 10 N 15.700084 14.237175 13.664696 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201549 14.603329 13 C 3.608974 2.433222 1.453643 4.891511 12.322253 14 C 4.483402 2.890711 2.442641 3.774996 11.368306 15 C 4.966188 3.797462 3.315753 3.605316 10.973542 16 C 5.589392 4.292455 4.233198 4.026370 11.131538 17 C 6.173278 5.240929 5.159064 4.839122 11.392876 18 C 6.439096 5.905145 5.525942 5.125023 11.274165 19 C 5.693685 5.403459 4.756963 5.071832 11.464020 20 C 4.805056 4.318278 3.555083 4.523867 11.465657 21 C 5.794075 4.354066 3.769415 2.409212 9.945399 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247059 7.169027 2.303136 7.766413 24 C 9.310730 7.570253 7.251710 1.377638 6.860398 25 C 10.641959 8.983433 8.579005 2.458567 5.385952 26 C 11.818002 10.044657 9.751690 3.743064 4.826412 27 C 13.053037 11.344689 10.983422 4.878415 3.505829 28 C 13.233963 11.694336 11.182572 5.072164 2.591219 29 C 12.203708 10.805765 10.184395 4.219818 3.506383 30 C 10.876507 9.433838 8.845781 2.835659 4.827576 31 C 14.593095 13.098938 12.550474 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197468 33 H 2.149049 3.226985 2.129020 7.346407 14.521538 34 H 5.902276 4.281494 4.497591 4.105172 11.208112 35 H 7.472413 6.986921 6.609103 5.580787 11.050930 36 H 6.048108 4.897399 4.045267 2.565996 9.703484 37 H 10.040381 8.016917 8.055385 3.346183 7.734632 38 H 11.857685 9.960253 9.809187 4.102894 5.626935 39 H 13.960910 12.182276 11.890207 5.843237 3.488146 40 H 12.523115 11.279113 10.552422 4.848434 3.489157 41 H 10.101780 8.806671 8.111386 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953964 12.122426 43 H 4.151282 2.777997 2.083207 5.076885 12.376306 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722387 4.145094 2.695377 1.567214 0.000000 16 C 5.119111 5.058555 3.898469 2.589745 1.478807 17 C 5.840235 5.742626 4.984928 3.820047 2.449963 18 C 6.404632 5.876225 5.301486 4.368021 2.816774 19 C 5.879503 4.964883 4.502340 3.883117 2.436574 20 C 4.945184 3.923187 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687448 23 C 8.502751 8.397952 6.064491 4.789600 4.902267 24 C 8.809126 8.383292 6.024071 4.833443 4.741537 25 C 10.211660 9.655734 7.300483 6.185180 5.973820 26 C 11.292598 10.882778 8.498279 7.339367 7.182942 27 C 12.585345 12.073091 9.696010 8.585194 8.356607 28 C 12.903629 12.176253 9.858051 8.844191 8.509097 29 C 11.978361 11.100993 8.854006 7.920746 7.523683 30 C 10.614373 9.797953 7.527556 6.552801 6.198329 31 C 14.300184 13.511608 11.214417 10.236630 9.864616 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054568 4.431672 34 H 5.195886 5.483389 4.174776 2.766820 2.218762 35 H 7.461603 6.923774 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267813 9.315380 7.002117 5.728812 5.881809 38 H 11.217759 11.003843 8.617468 7.404306 7.351757 39 H 13.433025 13.014271 10.619993 9.482267 9.289096 40 H 12.408875 11.374627 9.222729 8.393188 7.925127 41 H 9.943200 8.982205 6.796782 5.918967 5.502737 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639136 3.742176 4.081580 3.659907 2.647774 22 C 3.118969 4.178466 4.709153 4.631646 3.880467 23 C 4.785138 5.668901 6.416717 6.694773 6.158035 24 C 4.863327 5.629860 6.078394 6.235092 5.775629 25 C 6.109166 6.702013 6.964781 7.140314 6.829949 26 C 7.157716 7.722979 8.095737 8.395600 8.120359 27 C 8.362838 8.826867 9.067017 9.361604 9.176834 28 C 8.660541 9.039446 9.057595 9.244995 9.132635 29 C 7.824182 8.191457 8.068123 8.127090 8.012988 30 C 6.522418 6.990633 6.963847 6.999209 6.783725 31 C 10.020198 10.327479 10.262285 10.451573 10.408368 32 H 5.667116 6.319749 7.009586 6.635765 5.801748 33 H 5.513833 6.104633 5.988970 4.901062 3.914423 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396282 4.401358 3.723677 2.718978 37 H 5.620592 6.454102 7.289132 7.668448 7.171264 38 H 7.193195 7.819327 8.373713 8.754135 8.428564 39 H 9.210397 9.666831 9.977727 10.339395 10.163868 40 H 8.327897 8.616949 8.316891 8.281117 8.233459 41 H 5.995858 6.453222 6.283454 6.169613 5.937927 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343035 9.050655 9.479272 10.912342 33 H 5.011422 6.459032 8.787385 8.609846 9.786633 34 H 2.953470 3.075184 4.323906 4.700249 6.035567 35 H 4.926036 5.369083 6.841648 6.420008 7.126917 36 H 1.084759 2.125342 4.475127 3.907336 4.938958 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475678 6.206992 7.351033 43 H 3.057452 4.072793 6.035226 6.085976 7.359049 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248399 13.644703 12.777361 11.402824 33 H 11.074522 12.194874 12.175692 11.024124 9.776401 34 H 6.941794 8.218903 8.687060 7.990328 6.669823 35 H 8.193561 9.051967 8.975095 8.017486 7.039195 36 H 6.269777 7.328694 7.303777 6.204587 4.915540 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631297 9.739447 9.746836 8.640130 7.374324 43 H 8.484739 9.690228 9.914068 8.977483 7.664013 31 32 33 34 35 31 C 0.000000 32 H 15.055511 0.000000 33 H 13.462516 4.166214 0.000000 34 H 10.077526 5.610823 6.084716 0.000000 35 H 10.094166 8.033222 6.981919 4.187721 0.000000 36 H 8.617827 6.902242 4.883701 3.962513 5.180001 37 H 6.628637 9.736496 9.759992 5.033678 7.658877 38 H 4.579181 11.773220 11.295933 6.817641 8.522611 39 H 2.673493 14.053231 13.177070 8.986858 9.937837 40 H 2.673744 13.256425 11.197338 8.613214 8.210609 41 H 4.593721 10.783832 8.886289 6.289814 6.408489 42 H 11.049272 5.198523 2.576441 4.789095 6.246652 43 H 11.269291 4.796671 3.546155 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633191 2.243273 0.000000 39 H 8.332285 4.693942 2.450941 0.000000 40 H 6.513239 6.336644 4.950816 4.297747 0.000000 41 H 4.096849 4.789742 4.289799 4.949459 2.475536 42 H 2.495793 7.477382 8.881629 10.716315 8.886680 43 H 3.193496 6.906276 8.548517 10.574656 9.391788 41 42 43 41 H 0.000000 42 H 6.535980 0.000000 43 H 7.008037 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200907 0.0637570 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3192614538 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000003 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3045 3002. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1155 225. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000978 0.000000078 -0.000000495 2 9 0.000000629 0.000001950 -0.000000447 3 9 0.000001194 -0.000000190 0.000000695 4 8 -0.000000476 -0.000000029 -0.000000215 5 1 -0.000000424 0.000000046 -0.000000197 6 7 0.000000846 -0.000000200 0.000000438 7 7 0.000000054 -0.000000123 0.000000078 8 7 0.000000386 -0.000000478 0.000000359 9 7 -0.000000338 -0.000000213 -0.000000059 10 7 -0.000000620 -0.000000528 -0.000000162 11 6 0.000000323 0.000000004 0.000000163 12 6 0.000000907 -0.000000524 0.000000621 13 6 0.000000258 -0.000000699 0.000000382 14 6 0.000000029 -0.000000280 0.000000082 15 6 0.000000586 0.000000446 0.000000103 16 6 0.000000347 0.000000877 -0.000000186 17 6 0.000000662 0.000001332 -0.000000199 18 6 0.000001346 0.000001295 0.000000092 19 6 0.000001699 0.000000663 0.000000430 20 6 0.000001168 0.000000372 0.000000300 21 6 0.000000121 -0.000000247 0.000000171 22 6 -0.000000337 -0.000000134 -0.000000075 23 6 -0.000001165 0.000000084 -0.000000545 24 6 -0.000000725 -0.000000113 -0.000000284 25 6 -0.000000712 -0.000000192 -0.000000246 26 6 -0.000001156 -0.000000083 -0.000000510 27 6 -0.000001158 -0.000000213 -0.000000475 28 6 -0.000000667 -0.000000369 -0.000000193 29 6 -0.000000188 -0.000000435 0.000000038 30 6 -0.000000228 -0.000000399 0.000000032 31 6 -0.000000659 -0.000000369 0.000000046 32 1 0.000000152 0.000000268 -0.000000034 33 1 0.000001253 -0.000000711 0.000000832 34 1 -0.000000123 0.000000922 -0.000000412 35 1 0.000001513 0.000001616 0.000000110 36 1 0.000000378 -0.000000577 0.000000389 37 1 -0.000001588 0.000000197 -0.000000794 38 1 -0.000001546 0.000000065 -0.000000718 39 1 -0.000001511 -0.000000078 -0.000000638 40 1 0.000000163 -0.000000599 0.000000318 41 1 0.000000120 -0.000000469 0.000000243 42 1 0.000000603 -0.000000899 0.000000615 43 1 -0.000000136 -0.000001066 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001950 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 0.000000181 RMS 0.000000047 Search for a local minimum. Step number 235 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 Trust test= 0.00D+00 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00061 0.00214 0.00276 0.00388 0.00998 Eigenvalues --- 0.01211 0.01526 0.01581 0.01629 0.01824 Eigenvalues --- 0.01876 0.01967 0.01991 0.02050 0.02117 Eigenvalues --- 0.02140 0.02170 0.02189 0.02195 0.02218 Eigenvalues --- 0.02233 0.02240 0.02257 0.02310 0.02457 Eigenvalues --- 0.02464 0.02542 0.02592 0.02653 0.02885 Eigenvalues --- 0.03366 0.03876 0.04331 0.05364 0.05619 Eigenvalues --- 0.05812 0.05883 0.06642 0.06749 0.07516 Eigenvalues --- 0.07833 0.08641 0.09200 0.10195 0.12638 Eigenvalues --- 0.13152 0.14366 0.15844 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16054 0.16148 Eigenvalues --- 0.16812 0.17866 0.19866 0.20578 0.21290 Eigenvalues --- 0.22019 0.22540 0.22838 0.22915 0.24008 Eigenvalues --- 0.24291 0.24341 0.24490 0.24827 0.25006 Eigenvalues --- 0.25258 0.25922 0.26184 0.27402 0.28405 Eigenvalues --- 0.29562 0.29958 0.31402 0.32011 0.32522 Eigenvalues --- 0.33229 0.33885 0.34514 0.35047 0.35125 Eigenvalues --- 0.35313 0.35369 0.35433 0.35472 0.35489 Eigenvalues --- 0.35548 0.35668 0.35785 0.35865 0.35991 Eigenvalues --- 0.36041 0.36237 0.36942 0.40958 0.42561 Eigenvalues --- 0.42775 0.44073 0.44858 0.46066 0.46645 Eigenvalues --- 0.47007 0.48282 0.48539 0.49749 0.50037 Eigenvalues --- 0.51162 0.52084 0.52133 0.53267 0.54257 Eigenvalues --- 0.55045 0.56316 0.57284 0.59651 0.60730 Eigenvalues --- 0.65055 0.67868 1.42527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-5.48950873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19549 0.80451 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 0.00000 0.00000 -0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 -0.00000 0.00000 2.06497 R21 2.96161 0.00000 0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 -0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 -0.00000 0.00000 2.73351 R29 2.54843 0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 0.00000 -0.00000 2.64298 R39 2.61408 -0.00000 0.00000 -0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 -0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 0.00000 -0.00000 1.90778 A6 2.09494 0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 -0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 0.00000 -0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11432 -0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 0.00000 2.02652 A46 2.14696 0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 -0.00000 0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 -0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 -0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 0.00000 2.09935 A73 2.10881 -0.00000 0.00000 -0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 -0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 -0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 -0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 -0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 -0.00000 0.00000 0.00000 2.25165 D24 0.09529 0.00000 -0.00000 0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 -0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 -0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 0.00000 -0.00000 0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31372 0.00000 0.00000 -0.00000 0.00000 2.31372 D62 -0.03863 0.00000 0.00000 -0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 0.00000 -0.00000 0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09334 0.00000 0.00001 0.00000 0.00001 -0.09333 D76 3.02132 0.00000 0.00001 0.00000 0.00001 3.02134 D77 1.24513 0.00000 0.00001 0.00000 0.00001 1.24514 D78 -1.92339 0.00000 0.00001 0.00000 0.00001 -1.92338 D79 -2.68967 0.00000 0.00001 0.00000 0.00001 -2.68966 D80 0.42500 0.00000 0.00001 0.00000 0.00001 0.42501 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 0.00000 0.00000 -0.00000 0.00000 3.14028 D84 -0.00079 -0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13930 0.00000 0.00000 -0.00000 0.00000 -3.13930 D86 0.00228 0.00000 0.00000 -0.00000 0.00000 0.00229 D87 0.00175 0.00000 0.00001 -0.00000 0.00000 0.00175 D88 -3.13985 0.00000 0.00001 -0.00000 0.00000 -3.13985 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 -0.00000 0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000015 0.000004 NO Predicted change in Energy=-1.221335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728853 5.277927 7.316788 2 9 0 -1.125666 7.880326 3.771381 3 9 0 3.832372 9.717970 3.954478 4 8 0 3.138743 5.678175 4.877466 5 1 0 3.377161 5.429821 3.958304 6 7 0 5.322735 7.403089 0.970478 7 7 0 4.498317 5.999972 2.520852 8 7 0 4.998404 7.112424 3.111060 9 7 0 2.015990 7.547903 8.471431 10 7 0 -0.444569 9.372469 15.439495 11 6 0 4.713133 6.224590 1.238921 12 6 0 5.480126 7.934850 2.169657 13 6 0 4.933348 7.261390 4.555585 14 6 0 3.529278 6.988481 5.058572 15 6 0 2.380151 8.045001 4.919172 16 6 0 1.043549 7.521099 4.564361 17 6 0 0.089438 8.349172 4.105275 18 6 0 0.282147 9.779905 4.196192 19 6 0 1.557730 10.217355 4.183377 20 6 0 2.589046 9.396522 4.382477 21 6 0 3.037548 7.616459 6.290601 22 6 0 2.288296 6.928974 7.362206 23 6 0 1.086623 5.483345 8.893707 24 6 0 1.331610 6.744127 9.356562 25 6 0 0.942203 7.293464 10.668428 26 6 0 0.248451 6.521597 11.607197 27 6 0 -0.110357 7.050901 12.833836 28 6 0 0.222761 8.373319 13.143676 29 6 0 0.915609 9.154606 12.215030 30 6 0 1.269301 8.614594 10.990476 31 6 0 -0.146568 8.926236 14.413885 32 1 0 4.420052 5.514103 0.479335 33 1 0 5.925480 8.891629 2.398539 34 1 0 0.837035 6.467197 4.690628 35 1 0 -0.579584 10.399884 4.437302 36 1 0 3.644157 8.421694 6.691005 37 1 0 0.575992 4.668836 9.384842 38 1 0 -0.017361 5.494960 11.384273 39 1 0 -0.647582 6.444888 13.553966 40 1 0 1.173614 10.179478 12.455465 41 1 0 1.805900 9.213404 10.265671 42 1 0 5.276788 8.258760 4.810328 43 1 0 5.594747 6.525098 5.018722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243155 0.000000 3 F 5.953479 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744249 5.129850 4.312245 0.981520 0.000000 6 N 7.596575 7.046608 4.060063 4.796843 4.075065 7 N 5.585006 6.060425 4.040084 2.739640 1.910061 8 N 5.634137 6.207249 2.976551 2.938639 2.485439 9 N 2.562897 5.663124 5.330225 4.203931 5.167918 10 N 9.352401 11.782838 12.260391 11.749229 12.726658 11 C 6.836853 6.576199 4.511507 4.002035 3.132335 12 C 6.901033 6.797424 3.013337 4.231653 3.727854 13 C 4.671955 6.140823 2.758308 2.414702 2.476512 14 C 3.356645 4.911288 2.959898 1.379209 1.913936 15 C 3.718797 3.692600 2.416279 2.485773 2.959132 16 C 3.616258 2.337382 3.602184 2.807889 3.191629 17 C 4.736459 1.344537 3.988220 4.126593 4.399243 18 C 5.665588 2.402249 3.558983 5.044647 5.344056 19 C 5.851966 3.582187 2.340037 4.856492 5.126546 20 C 5.129614 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873238 3.241229 2.400861 3.215016 22 C 1.743846 5.045219 4.666399 2.908898 3.875517 23 C 1.715031 6.072723 7.061668 4.514349 5.441289 24 C 2.543270 6.206722 6.654326 4.946138 5.920546 25 C 3.989323 7.224247 7.701196 6.400717 7.377530 26 C 4.705945 8.070586 9.034678 7.372546 8.335848 27 C 6.079799 9.156795 10.074788 8.703151 9.672939 28 C 6.767746 9.481624 9.963871 9.170440 10.148175 29 C 6.299427 8.779851 8.778473 8.418297 9.386521 30 C 4.984027 7.641357 7.569150 7.034647 8.002330 31 C 8.197326 10.738503 11.218645 10.596530 11.574142 32 H 7.351809 6.869612 5.485844 4.583910 3.632899 33 H 7.406733 7.254384 2.735852 4.923136 4.572845 34 H 3.017684 2.587305 4.481237 2.440353 2.839839 35 H 6.313063 2.662673 4.490376 6.026129 6.370777 36 H 3.734068 5.618585 3.033865 3.327350 4.060819 37 H 2.444776 6.687321 8.098557 5.282319 6.154101 38 H 4.431794 8.054466 9.373159 7.234161 8.165294 39 H 6.775813 9.898890 11.087526 9.497671 10.454934 40 H 7.123166 9.272869 8.919011 9.030477 9.980812 41 H 4.918316 7.248929 6.647731 6.580810 7.521120 42 H 5.268354 6.497233 2.224435 3.351889 3.512467 43 H 4.667085 6.968246 3.799081 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630795 6.149636 0.000000 10 N 15.700086 14.237177 13.664702 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201550 14.603334 13 C 3.608974 2.433222 1.453643 4.891515 12.322262 14 C 4.483402 2.890711 2.442641 3.774997 11.368308 15 C 4.966189 3.797462 3.315753 3.605310 10.973532 16 C 5.589396 4.292457 4.233200 4.026358 11.131514 17 C 6.173283 5.240932 5.159066 4.839107 11.392841 18 C 6.439100 5.905146 5.525943 5.125009 11.274129 19 C 5.693687 5.403459 4.756963 5.071823 11.463997 20 C 4.805057 4.318277 3.555083 4.523862 11.465646 21 C 5.794075 4.354065 3.769415 2.409212 9.945400 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247058 7.169026 2.303136 7.766413 24 C 9.310731 7.570253 7.251711 1.377638 6.860399 25 C 10.641960 8.983433 8.579007 2.458567 5.385952 26 C 11.818003 10.044657 9.751692 3.743064 4.826412 27 C 13.053037 11.344689 10.983424 4.878415 3.505829 28 C 13.233964 11.694338 11.182576 5.072164 2.591219 29 C 12.203709 10.805767 10.184399 4.219818 3.506383 30 C 10.876508 9.433840 8.845786 2.835659 4.827576 31 C 14.593096 13.098940 12.550479 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197466 33 H 2.149049 3.226985 2.129020 7.346409 14.521544 34 H 5.902280 4.281497 4.497594 4.105159 11.208089 35 H 7.472417 6.986923 6.609105 5.580770 11.050885 36 H 6.048108 4.897398 4.045267 2.565999 9.703490 37 H 10.040380 8.016915 8.055384 3.346183 7.734631 38 H 11.857685 9.960252 9.809187 4.102894 5.626935 39 H 13.960910 12.182276 11.890209 5.843237 3.488146 40 H 12.523117 11.279116 10.552428 4.848434 3.489157 41 H 10.101781 8.806673 8.111391 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953968 12.122436 43 H 4.151281 2.777998 2.083207 5.076892 12.376322 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612098 1.516208 0.000000 15 C 4.722388 4.145095 2.695377 1.567214 0.000000 16 C 5.119114 5.058558 3.898470 2.589745 1.478807 17 C 5.840239 5.742630 4.984929 3.820047 2.449963 18 C 6.404635 5.876228 5.301486 4.368021 2.816774 19 C 5.879503 4.964885 4.502340 3.883117 2.436574 20 C 4.945184 3.923188 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397952 6.064490 4.789599 4.902267 24 C 8.809126 8.383293 6.024073 4.833443 4.741533 25 C 10.211660 9.655736 7.300487 6.185181 5.973813 26 C 11.292597 10.882779 8.498282 7.339367 7.182937 27 C 12.585344 12.073093 9.696015 8.585195 8.356600 28 C 12.903629 12.176257 9.858058 8.844192 8.509088 29 C 11.978361 11.100997 8.854015 7.920748 7.523672 30 C 10.614373 9.797956 7.527564 6.552803 6.198318 31 C 14.300184 13.511612 11.214426 10.236632 9.864606 32 H 1.080583 3.137030 4.464561 4.892513 5.502617 33 H 3.150809 1.079886 2.880078 4.054569 4.431673 34 H 5.195890 5.483392 4.174777 2.766820 2.218762 35 H 7.461607 6.923777 6.344805 5.376466 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267812 9.315379 7.002115 5.728811 5.881811 38 H 11.217758 11.003844 8.617469 7.404306 7.351755 39 H 13.433024 13.014273 10.619997 9.482267 9.289091 40 H 12.408875 11.374632 9.222740 8.393190 7.925114 41 H 9.943200 8.982210 6.796791 5.918969 5.502725 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639135 3.742175 4.081579 3.659907 2.647775 22 C 3.118966 4.178462 4.709150 4.631645 3.880467 23 C 4.785137 5.668900 6.416717 6.694774 6.158037 24 C 4.863317 5.629847 6.078383 6.235085 5.775626 25 C 6.109151 6.701992 6.964762 7.140301 6.829943 26 C 7.157705 7.722963 8.095722 8.395592 8.120355 27 C 8.362823 8.826845 9.066996 9.361591 9.176828 28 C 8.660520 9.039416 9.057565 9.244975 9.132625 29 C 7.824158 8.191422 8.068087 8.127066 8.012976 30 C 6.522396 6.990602 6.963815 6.999188 6.783714 31 C 10.020176 10.327446 10.262252 10.451551 10.408357 32 H 5.667119 6.319753 7.009590 6.635766 5.801748 33 H 5.513836 6.104637 5.988973 4.901064 3.914424 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396281 4.401357 3.723678 2.718980 37 H 5.620593 6.454103 7.289134 7.668450 7.171266 38 H 7.193189 7.819318 8.373707 8.754132 8.428563 39 H 9.210384 9.666812 9.977709 10.339384 10.163863 40 H 8.327870 8.616909 8.316848 8.281088 8.233444 41 H 5.995833 6.453187 6.283417 6.169588 5.937914 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343035 9.050655 9.479271 10.912341 33 H 5.011422 6.459033 8.787385 8.609848 9.786636 34 H 2.953468 3.075179 4.323902 4.700237 6.035551 35 H 4.926034 5.369080 6.841647 6.419995 7.126893 36 H 1.084759 2.125342 4.475127 3.907338 4.938962 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148674 6.475677 6.206994 7.351038 43 H 3.057451 4.072793 6.035224 6.085981 7.359057 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248398 13.644702 12.777359 11.402822 33 H 11.074525 12.194877 12.175697 11.024130 9.776406 34 H 6.941781 8.218887 8.687039 7.990304 6.669801 35 H 8.193543 9.051941 8.975058 8.017441 7.039156 36 H 6.269779 7.328698 7.303782 6.204593 4.915546 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631300 9.739452 9.746845 8.640140 7.374333 43 H 8.484745 9.690236 9.914082 8.977499 7.664027 31 32 33 34 35 31 C 0.000000 32 H 15.055509 0.000000 33 H 13.462522 4.166214 0.000000 34 H 10.077504 5.610828 6.084720 0.000000 35 H 10.094124 8.033226 6.981923 4.187721 0.000000 36 H 8.617832 6.902242 4.883701 3.962512 5.180000 37 H 6.628637 9.736495 9.759992 5.033676 7.658879 38 H 4.579181 11.773219 11.295934 6.817633 8.522603 39 H 2.673493 14.053230 13.177073 8.986844 9.937816 40 H 2.673744 13.256424 11.197345 8.613188 8.210555 41 H 4.593721 10.783830 8.886295 6.289790 6.408444 42 H 11.049282 5.198523 2.576441 4.789095 6.246651 43 H 11.269306 4.796671 3.546154 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633192 2.243273 0.000000 39 H 8.332288 4.693942 2.450941 0.000000 40 H 6.513246 6.336644 4.950816 4.297747 0.000000 41 H 4.096856 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477380 8.881630 10.716320 8.886693 43 H 3.193495 6.906274 8.548519 10.574663 9.391808 41 42 43 41 H 0.000000 42 H 6.535991 0.000000 43 H 7.008054 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200913 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3196118537 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000007 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1734. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1734. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2544 906. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001048 0.000000160 -0.000000520 2 9 0.000000588 0.000001917 -0.000000501 3 9 0.000001379 -0.000000122 0.000000676 4 8 -0.000000466 -0.000000024 -0.000000181 5 1 -0.000000421 0.000000047 -0.000000215 6 7 0.000000866 -0.000000234 0.000000516 7 7 0.000000032 -0.000000195 0.000000066 8 7 0.000000407 -0.000000448 0.000000387 9 7 -0.000000186 -0.000000240 -0.000000048 10 7 -0.000000606 -0.000000475 0.000000016 11 6 0.000000380 0.000000025 0.000000120 12 6 0.000000867 -0.000000462 0.000000512 13 6 0.000000215 -0.000000718 0.000000395 14 6 0.000000070 -0.000000189 0.000000141 15 6 0.000000438 0.000000241 0.000000133 16 6 0.000000335 0.000000917 -0.000000194 17 6 0.000000842 0.000001398 -0.000000156 18 6 0.000001314 0.000001255 0.000000083 19 6 0.000001522 0.000000749 0.000000390 20 6 0.000001113 0.000000271 0.000000426 21 6 0.000000092 -0.000000250 0.000000139 22 6 -0.000000329 -0.000000140 -0.000000126 23 6 -0.000001228 0.000000055 -0.000000573 24 6 -0.000000730 -0.000000115 -0.000000278 25 6 -0.000000726 -0.000000188 -0.000000254 26 6 -0.000001232 -0.000000083 -0.000000478 27 6 -0.000001160 -0.000000089 -0.000000445 28 6 -0.000000658 -0.000000332 -0.000000107 29 6 -0.000000198 -0.000000520 0.000000158 30 6 -0.000000207 -0.000000351 0.000000071 31 6 -0.000000603 -0.000000518 -0.000000323 32 1 0.000000172 0.000000253 -0.000000013 33 1 0.000001245 -0.000000719 0.000000842 34 1 -0.000000111 0.000000969 -0.000000422 35 1 0.000001552 0.000001588 0.000000071 36 1 0.000000363 -0.000000573 0.000000379 37 1 -0.000001604 0.000000196 -0.000000788 38 1 -0.000001592 0.000000075 -0.000000748 39 1 -0.000001530 -0.000000067 -0.000000676 40 1 0.000000220 -0.000000636 0.000000323 41 1 0.000000155 -0.000000480 0.000000244 42 1 0.000000612 -0.000000886 0.000000616 43 1 -0.000000143 -0.000001064 0.000000343 ------------------------------------------------------------------- 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 0.000000179 RMS 0.000000050 Search for a local minimum. Step number 236 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -9.09D-12 DEPred=-1.22D-11 R= 7.45D-01 Trust test= 7.45D-01 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00061 0.00214 0.00276 0.00388 0.00998 Eigenvalues --- 0.01211 0.01526 0.01581 0.01629 0.01824 Eigenvalues --- 0.01876 0.01967 0.01991 0.02050 0.02117 Eigenvalues --- 0.02140 0.02170 0.02189 0.02195 0.02218 Eigenvalues --- 0.02233 0.02240 0.02257 0.02310 0.02457 Eigenvalues --- 0.02464 0.02542 0.02592 0.02653 0.02885 Eigenvalues --- 0.03366 0.03876 0.04331 0.05364 0.05619 Eigenvalues --- 0.05812 0.05883 0.06642 0.06749 0.07516 Eigenvalues --- 0.07833 0.08641 0.09200 0.10195 0.12638 Eigenvalues --- 0.13152 0.14366 0.15844 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16054 0.16148 Eigenvalues --- 0.16812 0.17866 0.19866 0.20578 0.21290 Eigenvalues --- 0.22019 0.22540 0.22838 0.22915 0.24008 Eigenvalues --- 0.24291 0.24341 0.24490 0.24827 0.25006 Eigenvalues --- 0.25258 0.25922 0.26184 0.27402 0.28405 Eigenvalues --- 0.29562 0.29958 0.31402 0.32011 0.32522 Eigenvalues --- 0.33229 0.33885 0.34514 0.35047 0.35125 Eigenvalues --- 0.35313 0.35369 0.35433 0.35472 0.35489 Eigenvalues --- 0.35548 0.35668 0.35785 0.35865 0.35991 Eigenvalues --- 0.36041 0.36237 0.36942 0.40958 0.42561 Eigenvalues --- 0.42775 0.44073 0.44858 0.46066 0.46645 Eigenvalues --- 0.47007 0.48282 0.48539 0.49749 0.50037 Eigenvalues --- 0.51162 0.52084 0.52133 0.53267 0.54257 Eigenvalues --- 0.55045 0.56316 0.57284 0.59651 0.60730 Eigenvalues --- 0.65055 0.67868 1.42527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-7.21768029D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49228 0.50772 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 -0.00000 0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 -0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 0.00000 -0.00000 1.73458 D7 2.95564 0.00000 -0.00000 0.00000 -0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00000 -0.00000 -3.02773 D22 1.18529 -0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 0.00000 -0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92431 D37 2.85795 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 -0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 -0.00000 -0.24084 D75 -0.09333 -0.00000 -0.00001 -0.00000 -0.00001 -0.09334 D76 3.02134 -0.00000 -0.00001 -0.00000 -0.00001 3.02132 D77 1.24514 -0.00000 -0.00001 -0.00000 -0.00001 1.24513 D78 -1.92338 -0.00000 -0.00001 -0.00000 -0.00001 -1.92339 D79 -2.68966 -0.00000 -0.00001 -0.00000 -0.00001 -2.68967 D80 0.42501 -0.00000 -0.00001 -0.00000 -0.00001 0.42500 D81 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14028 -0.00000 -0.00000 0.00000 -0.00000 3.14028 D84 -0.00079 0.00000 -0.00000 0.00000 0.00000 -0.00079 D85 -3.13930 -0.00000 -0.00000 0.00000 0.00000 -3.13930 D86 0.00229 -0.00000 -0.00000 0.00000 -0.00000 0.00229 D87 0.00175 -0.00000 -0.00000 0.00000 -0.00000 0.00175 D88 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D89 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D91 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000050 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.153092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728833 5.277934 7.316781 2 9 0 -1.125665 7.880317 3.771356 3 9 0 3.832368 9.717973 3.954480 4 8 0 3.138743 5.678178 4.877469 5 1 0 3.377164 5.429821 3.958309 6 7 0 5.322743 7.403088 0.970485 7 7 0 4.498327 5.999971 2.520859 8 7 0 4.998408 7.112426 3.111067 9 7 0 2.015984 7.547906 8.471431 10 7 0 -0.444543 9.372460 15.439509 11 6 0 4.713145 6.224587 1.238929 12 6 0 5.480129 7.934852 2.169663 13 6 0 4.933346 7.261395 4.555592 14 6 0 3.529275 6.988485 5.058573 15 6 0 2.380146 8.045002 4.919167 16 6 0 1.043547 7.521096 4.564349 17 6 0 0.089436 8.349166 4.105257 18 6 0 0.282141 9.779899 4.196171 19 6 0 1.557724 10.217353 4.183363 20 6 0 2.589040 9.396522 4.382471 21 6 0 3.037538 7.616463 6.290599 22 6 0 2.288286 6.928979 7.362204 23 6 0 1.086607 5.483352 8.893702 24 6 0 1.331602 6.744131 9.356561 25 6 0 0.942201 7.293465 10.668430 26 6 0 0.248447 6.521598 11.607198 27 6 0 -0.110353 7.050900 12.833840 28 6 0 0.222774 8.373315 13.143684 29 6 0 0.915623 9.154602 12.215039 30 6 0 1.269308 8.614592 10.990482 31 6 0 -0.146548 8.926230 14.413897 32 1 0 4.420069 5.514098 0.479343 33 1 0 5.925479 8.891633 2.398545 34 1 0 0.837034 6.467193 4.690617 35 1 0 -0.579592 10.399877 4.437276 36 1 0 3.644143 8.421701 6.691004 37 1 0 0.575973 4.668843 9.384836 38 1 0 -0.017371 5.494965 11.384271 39 1 0 -0.647580 6.444888 13.553970 40 1 0 1.173635 10.179471 12.455477 41 1 0 1.805908 9.213402 10.265678 42 1 0 5.276783 8.258766 4.810334 43 1 0 5.594744 6.525105 5.018732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243147 0.000000 3 F 5.953476 5.290803 0.000000 4 O 2.845748 4.925248 4.201544 0.000000 5 H 3.744249 5.129848 4.312246 0.981520 0.000000 6 N 7.596574 7.046601 4.060066 4.796843 4.075064 7 N 5.585007 6.060422 4.040088 2.739641 1.910062 8 N 5.634138 6.207246 2.976553 2.938639 2.485439 9 N 2.562897 5.663140 5.330224 4.203930 5.167917 10 N 9.352401 11.782878 12.260393 11.749227 12.726657 11 C 6.836853 6.576194 4.511510 4.002035 3.132335 12 C 6.901033 6.797418 3.013338 4.231652 3.727853 13 C 4.671958 6.140822 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718793 3.692600 2.416279 2.485772 2.959132 16 C 3.616252 2.337382 3.602184 2.807889 3.191628 17 C 4.736452 1.344537 3.988221 4.126592 4.399241 18 C 5.665581 2.402249 3.558983 5.044646 5.344055 19 C 5.851961 3.582187 2.340037 4.856492 5.126546 20 C 5.129609 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873239 3.241227 2.400860 3.215016 22 C 1.743845 5.045224 4.666397 2.908897 3.875517 23 C 1.715031 6.072727 7.061667 4.514348 5.441289 24 C 2.543270 6.206737 6.654325 4.946137 5.920545 25 C 3.989323 7.224271 7.701196 6.400716 7.377529 26 C 4.705945 8.070608 9.034678 7.372545 8.335848 27 C 6.079799 9.156823 10.074789 8.703150 9.672938 28 C 6.767746 9.481659 9.963872 9.170438 10.148174 29 C 6.299427 8.779888 8.778475 8.418296 9.386520 30 C 4.984027 7.641389 7.569151 7.034645 8.002330 31 C 8.197326 10.738541 11.218647 10.596529 11.574141 32 H 7.351808 6.869607 5.485848 4.583910 3.632899 33 H 7.406733 7.254377 2.735851 4.923135 4.572845 34 H 3.017678 2.587304 4.481237 2.440353 2.839837 35 H 6.313056 2.662673 4.490376 6.026129 6.370776 36 H 3.734070 5.618586 3.033862 3.327350 4.060818 37 H 2.444776 6.687323 8.098555 5.282320 6.154101 38 H 4.431794 8.054482 9.373158 7.234161 8.165294 39 H 6.775813 9.898917 11.087526 9.497671 10.454934 40 H 7.123166 9.272909 8.919013 9.030476 9.980811 41 H 4.918316 7.248962 6.647733 6.580809 7.521119 42 H 5.268357 6.497233 2.224434 3.351889 3.512467 43 H 4.667090 6.968245 3.799080 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198769 6.630794 6.149634 0.000000 10 N 15.700085 14.237175 13.664697 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432671 12 C 1.321201 2.197963 1.339657 7.201549 14.603330 13 C 3.608974 2.433222 1.453643 4.891512 12.322254 14 C 4.483402 2.890712 2.442641 3.774996 11.368306 15 C 4.966188 3.797463 3.315753 3.605315 10.973541 16 C 5.589392 4.292456 4.233198 4.026368 11.131535 17 C 6.173278 5.240930 5.159064 4.839120 11.392872 18 C 6.439095 5.905146 5.525942 5.125022 11.274162 19 C 5.693684 5.403460 4.756963 5.071832 11.464019 20 C 4.805055 4.318279 3.555083 4.523866 11.465657 21 C 5.794075 4.354066 3.769415 2.409212 9.945399 22 C 7.091317 5.402402 5.044857 1.299078 8.870277 23 C 9.187361 7.247058 7.169026 2.303136 7.766413 24 C 9.310730 7.570253 7.251710 1.377638 6.860398 25 C 10.641959 8.983433 8.579005 2.458567 5.385952 26 C 11.818002 10.044657 9.751690 3.743064 4.826412 27 C 13.053036 11.344688 10.983421 4.878416 3.505829 28 C 13.233963 11.694337 11.182572 5.072164 2.591219 29 C 12.203708 10.805766 10.184396 4.219818 3.506383 30 C 10.876507 9.433839 8.845782 2.835659 4.827576 31 C 14.593095 13.098939 12.550475 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197468 33 H 2.149049 3.226985 2.129020 7.346407 14.521539 34 H 5.902276 4.281496 4.497592 4.105170 11.208109 35 H 7.472412 6.986922 6.609103 5.580785 11.050926 36 H 6.048108 4.897399 4.045267 2.565997 9.703485 37 H 10.040380 8.016916 8.055384 3.346183 7.734631 38 H 11.857685 9.960252 9.809186 4.102894 5.626935 39 H 13.960909 12.182276 11.890207 5.843237 3.488146 40 H 12.523116 11.279115 10.552424 4.848434 3.489157 41 H 10.101780 8.806672 8.111388 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953965 12.122428 43 H 4.151282 2.777997 2.083207 5.076886 12.376308 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722388 4.145093 2.695377 1.567214 0.000000 16 C 5.119112 5.058555 3.898469 2.589745 1.478807 17 C 5.840236 5.742625 4.984929 3.820047 2.449963 18 C 6.404633 5.876224 5.301486 4.368021 2.816774 19 C 5.879503 4.964882 4.502340 3.883117 2.436574 20 C 4.945184 3.923186 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397951 6.064490 4.789599 4.902267 24 C 8.809126 8.383292 6.024071 4.833443 4.741537 25 C 10.211660 9.655734 7.300483 6.185180 5.973819 26 C 11.292597 10.882777 8.498278 7.339366 7.182942 27 C 12.585344 12.073091 9.696010 8.585194 8.356607 28 C 12.903629 12.176254 9.858052 8.844191 8.509096 29 C 11.978361 11.100994 8.854008 7.920747 7.523681 30 C 10.614373 9.797953 7.527558 6.552802 6.198327 31 C 14.300184 13.511609 11.214418 10.236630 9.864615 32 H 1.080583 3.137030 4.464561 4.892513 5.502617 33 H 3.150809 1.079886 2.880078 4.054567 4.431670 34 H 5.195887 5.483389 4.174777 2.766820 2.218763 35 H 7.461604 6.923773 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751062 2.175347 2.208846 37 H 9.267812 9.315378 7.002116 5.728811 5.881810 38 H 11.217758 11.003842 8.617467 7.404306 7.351758 39 H 13.433024 13.014271 10.619992 9.482266 9.289096 40 H 12.408875 11.374628 9.222732 8.393189 7.925124 41 H 9.943200 8.982206 6.796785 5.918968 5.502734 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333049 0.000000 21 C 2.639136 3.742176 4.081580 3.659907 2.647774 22 C 3.118969 4.178466 4.709153 4.631647 3.880467 23 C 4.785139 5.668902 6.416719 6.694775 6.158036 24 C 4.863326 5.629859 6.078394 6.235092 5.775629 25 C 6.109164 6.702011 6.964780 7.140313 6.829949 26 C 7.157716 7.722980 8.095738 8.395602 8.120360 27 C 8.362837 8.826867 9.067018 9.361605 9.176835 28 C 8.660538 9.039443 9.057592 9.244994 9.132634 29 C 7.824178 8.191451 8.068118 8.127087 8.012987 30 C 6.522414 6.990627 6.963842 6.999206 6.783724 31 C 10.020195 10.327475 10.262282 10.451572 10.408367 32 H 5.667117 6.319750 7.009587 6.635766 5.801749 33 H 5.513832 6.104632 5.988968 4.901060 3.914421 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088618 2.160071 3.324148 36 H 3.478053 4.396282 4.401358 3.723677 2.718978 37 H 5.620593 6.454104 7.289134 7.668449 7.171265 38 H 7.193197 7.819330 8.373718 8.754139 8.428566 39 H 9.210397 9.666833 9.977729 10.339397 10.163869 40 H 8.327892 8.616942 8.316883 8.281113 8.233456 41 H 5.995852 6.453214 6.283446 6.169608 5.937924 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343034 9.050655 9.479272 10.912341 33 H 5.011421 6.459032 8.787384 8.609846 9.786633 34 H 2.953469 3.075183 4.323905 4.700247 6.035564 35 H 4.926036 5.369084 6.841650 6.420008 7.126916 36 H 1.084759 2.125342 4.475127 3.907336 4.938959 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206992 7.351033 43 H 3.057452 4.072793 6.035225 6.085976 7.359050 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248399 13.644703 12.777361 11.402824 33 H 11.074522 12.194874 12.175693 11.024126 9.776402 34 H 6.941793 8.218901 8.687057 7.990323 6.669819 35 H 8.193564 9.051968 8.975093 8.017479 7.039189 36 H 6.269777 7.328695 7.303778 6.204589 4.915542 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631296 9.739447 9.746838 8.640133 7.374327 43 H 8.484738 9.690227 9.914070 8.977486 7.664016 31 32 33 34 35 31 C 0.000000 32 H 15.055511 0.000000 33 H 13.462517 4.166214 0.000000 34 H 10.077523 5.610825 6.084716 0.000000 35 H 10.094163 8.033223 6.981917 4.187721 0.000000 36 H 8.617828 6.902242 4.883701 3.962513 5.180001 37 H 6.628637 9.736495 9.759991 5.033678 7.658879 38 H 4.579181 11.773219 11.295932 6.817642 8.522617 39 H 2.673493 14.053231 13.177070 8.986857 9.937841 40 H 2.673744 13.256426 11.197340 8.613208 8.210599 41 H 4.593721 10.783832 8.886291 6.289808 6.408480 42 H 11.049274 5.198523 2.576441 4.789095 6.246652 43 H 11.269292 4.796670 3.546156 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633191 2.243273 0.000000 39 H 8.332285 4.693942 2.450941 0.000000 40 H 6.513241 6.336644 4.950816 4.297747 0.000000 41 H 4.096851 4.789743 4.289799 4.949459 2.475536 42 H 2.495793 7.477381 8.881628 10.716315 8.886684 43 H 3.193496 6.906275 8.548515 10.574655 9.391793 41 42 43 41 H 0.000000 42 H 6.535983 0.000000 43 H 7.008042 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200908 0.0637570 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3193022461 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000009 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2513 1741. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1177 245. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000980 0.000000071 -0.000000473 2 9 0.000000600 0.000001943 -0.000000445 3 9 0.000001379 -0.000000138 0.000000615 4 8 -0.000000465 -0.000000016 -0.000000204 5 1 -0.000000425 0.000000043 -0.000000211 6 7 0.000000856 -0.000000190 0.000000451 7 7 0.000000016 -0.000000134 0.000000076 8 7 0.000000415 -0.000000469 0.000000344 9 7 -0.000000322 -0.000000225 -0.000000031 10 7 -0.000000631 -0.000000513 -0.000000154 11 6 0.000000300 -0.000000003 0.000000157 12 6 0.000000932 -0.000000511 0.000000620 13 6 0.000000252 -0.000000709 0.000000383 14 6 0.000000022 -0.000000232 0.000000078 15 6 0.000000522 0.000000244 0.000000106 16 6 0.000000345 0.000000892 -0.000000204 17 6 0.000000785 0.000001379 -0.000000184 18 6 0.000001337 0.000001288 0.000000145 19 6 0.000001452 0.000000791 0.000000384 20 6 0.000001138 0.000000281 0.000000414 21 6 0.000000115 -0.000000247 0.000000131 22 6 -0.000000351 -0.000000128 -0.000000086 23 6 -0.000001149 0.000000081 -0.000000545 24 6 -0.000000744 -0.000000095 -0.000000293 25 6 -0.000000705 -0.000000198 -0.000000241 26 6 -0.000001154 -0.000000079 -0.000000514 27 6 -0.000001166 -0.000000213 -0.000000477 28 6 -0.000000669 -0.000000363 -0.000000205 29 6 -0.000000188 -0.000000431 0.000000042 30 6 -0.000000224 -0.000000411 0.000000035 31 6 -0.000000654 -0.000000384 0.000000035 32 1 0.000000147 0.000000266 -0.000000032 33 1 0.000001260 -0.000000722 0.000000834 34 1 -0.000000111 0.000000970 -0.000000416 35 1 0.000001566 0.000001579 0.000000098 36 1 0.000000394 -0.000000570 0.000000395 37 1 -0.000001591 0.000000195 -0.000000791 38 1 -0.000001557 0.000000070 -0.000000722 39 1 -0.000001524 -0.000000072 -0.000000645 40 1 0.000000172 -0.000000604 0.000000322 41 1 0.000000132 -0.000000471 0.000000247 42 1 0.000000608 -0.000000899 0.000000615 43 1 -0.000000136 -0.000001066 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 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 0.000000189 RMS 0.000000045 Search for a local minimum. Step number 237 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 7.28D-12 DEPred=-1.15D-11 R=-6.31D-01 Trust test=-6.31D-01 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00061 0.00214 0.00276 0.00388 0.00998 Eigenvalues --- 0.01211 0.01526 0.01581 0.01629 0.01824 Eigenvalues --- 0.01876 0.01967 0.01991 0.02050 0.02117 Eigenvalues --- 0.02140 0.02170 0.02189 0.02195 0.02218 Eigenvalues --- 0.02233 0.02240 0.02257 0.02310 0.02457 Eigenvalues --- 0.02464 0.02542 0.02592 0.02653 0.02885 Eigenvalues --- 0.03366 0.03876 0.04331 0.05364 0.05619 Eigenvalues --- 0.05812 0.05883 0.06642 0.06749 0.07516 Eigenvalues --- 0.07833 0.08641 0.09200 0.10195 0.12638 Eigenvalues --- 0.13152 0.14366 0.15844 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16054 0.16148 Eigenvalues --- 0.16812 0.17866 0.19866 0.20578 0.21290 Eigenvalues --- 0.22019 0.22540 0.22838 0.22915 0.24008 Eigenvalues --- 0.24291 0.24341 0.24490 0.24827 0.25006 Eigenvalues --- 0.25258 0.25922 0.26184 0.27402 0.28405 Eigenvalues --- 0.29562 0.29958 0.31402 0.32011 0.32522 Eigenvalues --- 0.33229 0.33885 0.34514 0.35047 0.35125 Eigenvalues --- 0.35313 0.35369 0.35433 0.35472 0.35489 Eigenvalues --- 0.35548 0.35668 0.35785 0.35865 0.35991 Eigenvalues --- 0.36041 0.36237 0.36942 0.40958 0.42561 Eigenvalues --- 0.42775 0.44073 0.44858 0.46066 0.46645 Eigenvalues --- 0.47007 0.48282 0.48539 0.49749 0.50037 Eigenvalues --- 0.51162 0.52084 0.52133 0.53267 0.54257 Eigenvalues --- 0.55045 0.56316 0.57284 0.59651 0.60730 Eigenvalues --- 0.65055 0.67868 1.42527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-5.73486988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62249 0.37751 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 -0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 -0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 0.00000 2.10047 A32 2.08275 0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 -0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 -0.00000 0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18530 D23 2.25164 0.00000 0.00000 0.00000 0.00001 2.25165 D24 0.09529 0.00000 0.00000 0.00000 0.00001 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00001 -1.97487 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 -0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30108 -0.00000 -0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31373 0.00000 -0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69313 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09334 0.00000 0.00000 0.00001 0.00002 -0.09333 D76 3.02132 0.00000 0.00000 0.00001 0.00001 3.02134 D77 1.24513 0.00000 0.00000 0.00001 0.00001 1.24515 D78 -1.92339 0.00000 0.00000 0.00001 0.00001 -1.92337 D79 -2.68967 0.00000 0.00000 0.00001 0.00001 -2.68965 D80 0.42500 0.00000 0.00000 0.00001 0.00001 0.42501 D81 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13930 -0.00000 -0.00000 -0.00001 -0.00001 -3.13930 D86 0.00229 0.00000 0.00000 -0.00001 -0.00001 0.00228 D87 0.00175 0.00000 0.00000 -0.00001 -0.00001 0.00175 D88 -3.13985 0.00000 0.00000 -0.00001 -0.00000 -3.13985 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D96 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D105 0.00016 0.00000 0.00000 -0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000066 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.193950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728860 5.277924 7.316790 2 9 0 -1.125667 7.880325 3.771389 3 9 0 3.832371 9.717970 3.954476 4 8 0 3.138744 5.678175 4.877466 5 1 0 3.377161 5.429821 3.958303 6 7 0 5.322733 7.403090 0.970476 7 7 0 4.498314 5.999974 2.520849 8 7 0 4.998403 7.112425 3.111058 9 7 0 2.015992 7.547902 8.471431 10 7 0 -0.444576 9.372472 15.439491 11 6 0 4.713130 6.224592 1.238919 12 6 0 5.480126 7.934850 2.169655 13 6 0 4.933349 7.261390 4.555583 14 6 0 3.529280 6.988481 5.058571 15 6 0 2.380152 8.045001 4.919174 16 6 0 1.043549 7.521098 4.564364 17 6 0 0.089437 8.349172 4.105281 18 6 0 0.282146 9.779904 4.196198 19 6 0 1.557730 10.217355 4.183380 20 6 0 2.589046 9.396521 4.382479 21 6 0 3.037551 7.616458 6.290601 22 6 0 2.288300 6.928973 7.362207 23 6 0 1.086629 5.483343 8.893709 24 6 0 1.331613 6.744126 9.356562 25 6 0 0.942204 7.293464 10.668427 26 6 0 0.248446 6.521598 11.607195 27 6 0 -0.110363 7.050903 12.833832 28 6 0 0.222758 8.373320 13.143673 29 6 0 0.915610 9.154606 12.215029 30 6 0 1.269304 8.614593 10.990476 31 6 0 -0.146574 8.926239 14.413882 32 1 0 4.420047 5.514107 0.479332 33 1 0 5.925482 8.891629 2.398538 34 1 0 0.837036 6.467196 4.690632 35 1 0 -0.579584 10.399883 4.437310 36 1 0 3.644160 8.421692 6.691005 37 1 0 0.576000 4.668833 9.384845 38 1 0 -0.017368 5.494963 11.384269 39 1 0 -0.647592 6.444892 13.553961 40 1 0 1.173618 10.179477 12.455465 41 1 0 1.805907 9.213402 10.265673 42 1 0 5.276788 8.258760 4.810326 43 1 0 5.594748 6.525098 5.018719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243156 0.000000 3 F 5.953479 5.290803 0.000000 4 O 2.845747 4.925249 4.201544 0.000000 5 H 3.744249 5.129851 4.312244 0.981520 0.000000 6 N 7.596576 7.046611 4.060063 4.796844 4.075065 7 N 5.585005 6.060424 4.040082 2.739640 1.910061 8 N 5.634136 6.207250 2.976550 2.938640 2.485440 9 N 2.562897 5.663119 5.330225 4.203932 5.167918 10 N 9.352401 11.782826 12.260391 11.749229 12.726659 11 C 6.836854 6.576200 4.511505 4.002035 3.132336 12 C 6.901033 6.797428 3.013337 4.231654 3.727854 13 C 4.671954 6.140824 2.758308 2.414702 2.476512 14 C 3.356645 4.911288 2.959899 1.379209 1.913936 15 C 3.718798 3.692600 2.416279 2.485773 2.959132 16 C 3.616259 2.337382 3.602184 2.807889 3.191629 17 C 4.736461 1.344537 3.988220 4.126593 4.399243 18 C 5.665589 2.402249 3.558983 5.044647 5.344056 19 C 5.851967 3.582187 2.340037 4.856492 5.126545 20 C 5.129615 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873237 3.241230 2.400861 3.215016 22 C 1.743846 5.045217 4.666400 2.908898 3.875517 23 C 1.715031 6.072721 7.061669 4.514349 5.441289 24 C 2.543270 6.206717 6.654327 4.946138 5.920546 25 C 3.989323 7.224239 7.701197 6.400718 7.377530 26 C 4.705945 8.070575 9.034677 7.372546 8.335849 27 C 6.079799 9.156782 10.074788 8.703152 9.672939 28 C 6.767746 9.481614 9.963871 9.170440 10.148176 29 C 6.299427 8.779844 8.778474 8.418298 9.386521 30 C 4.984027 7.641352 7.569151 7.034647 8.002331 31 C 8.197326 10.738492 11.218645 10.596531 11.574142 32 H 7.351809 6.869612 5.485842 4.583910 3.632899 33 H 7.406734 7.254389 2.735855 4.923137 4.572846 34 H 3.017686 2.587305 4.481237 2.440353 2.839839 35 H 6.313064 2.662673 4.490376 6.026129 6.370776 36 H 3.734068 5.618584 3.033867 3.327350 4.060818 37 H 2.444776 6.687320 8.098558 5.282320 6.154101 38 H 4.431794 8.054454 9.373158 7.234162 8.165295 39 H 6.775813 9.898876 11.087525 9.497672 10.454935 40 H 7.123166 9.272863 8.919012 9.030478 9.980812 41 H 4.918316 7.248927 6.647733 6.580810 7.521120 42 H 5.268353 6.497233 2.224436 3.351889 3.512467 43 H 4.667083 6.968246 3.799081 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198771 6.630794 6.149636 0.000000 10 N 15.700086 14.237177 13.664703 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432670 12 C 1.321201 2.197962 1.339657 7.201551 14.603335 13 C 3.608974 2.433222 1.453643 4.891516 12.322264 14 C 4.483403 2.890711 2.442641 3.774997 11.368308 15 C 4.966190 3.797460 3.315753 3.605309 10.973529 16 C 5.589398 4.292456 4.233200 4.026355 11.131508 17 C 6.173286 5.240931 5.159067 4.839102 11.392832 18 C 6.439102 5.905145 5.525944 5.125005 11.274119 19 C 5.693688 5.403457 4.756963 5.071820 11.463990 20 C 4.805057 4.318276 3.555082 4.523861 11.465642 21 C 5.794076 4.354065 3.769415 2.409212 9.945400 22 C 7.091318 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247057 7.169026 2.303136 7.766413 24 C 9.310731 7.570253 7.251712 1.377638 6.860399 25 C 10.641960 8.983433 8.579008 2.458567 5.385952 26 C 11.818003 10.044658 9.751693 3.743064 4.826412 27 C 13.053038 11.344690 10.983425 4.878416 3.505829 28 C 13.233965 11.694338 11.182577 5.072164 2.591219 29 C 12.203709 10.805767 10.184400 4.219818 3.506383 30 C 10.876508 9.433839 8.845786 2.835659 4.827576 31 C 14.593096 13.098940 12.550480 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590079 16.197465 33 H 2.149049 3.226985 2.129020 7.346411 14.521546 34 H 5.902282 4.281496 4.497594 4.105156 11.208083 35 H 7.472419 6.986922 6.609105 5.580765 11.050872 36 H 6.048109 4.897398 4.045267 2.566000 9.703491 37 H 10.040381 8.016915 8.055384 3.346183 7.734632 38 H 11.857686 9.960253 9.809188 4.102894 5.626936 39 H 13.960911 12.182277 11.890210 5.843237 3.488146 40 H 12.523117 11.279116 10.552429 4.848434 3.489157 41 H 10.101782 8.806673 8.111391 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953968 12.122438 43 H 4.151281 2.777999 2.083207 5.076893 12.376326 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612099 1.516208 0.000000 15 C 4.722388 4.145096 2.695377 1.567214 0.000000 16 C 5.119115 5.058560 3.898470 2.589745 1.478807 17 C 5.840240 5.742633 4.984930 3.820047 2.449963 18 C 6.404635 5.876231 5.301486 4.368021 2.816774 19 C 5.879503 4.964887 4.502340 3.883117 2.436574 20 C 4.945183 3.923189 3.175611 2.672040 1.469110 21 C 5.501304 4.801015 2.594303 1.467668 1.580075 22 C 6.623489 6.177551 3.870907 2.617309 2.687446 23 C 8.502750 8.397952 6.064490 4.789599 4.902267 24 C 8.809126 8.383294 6.024074 4.833443 4.741532 25 C 10.211660 9.655737 7.300489 6.185181 5.973811 26 C 11.292597 10.882780 8.498284 7.339367 7.182935 27 C 12.585344 12.073095 9.696017 8.585195 8.356597 28 C 12.903629 12.176258 9.858060 8.844192 8.509085 29 C 11.978361 11.100998 8.854016 7.920748 7.523670 30 C 10.614373 9.797957 7.527565 6.552803 6.198317 31 C 14.300184 13.511613 11.214428 10.236632 9.864604 32 H 1.080583 3.137030 4.464561 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054570 4.431675 34 H 5.195891 5.483395 4.174777 2.766820 2.218762 35 H 7.461607 6.923780 6.344805 5.376466 3.812834 36 H 5.974545 4.904120 2.751061 2.175347 2.208846 37 H 9.267812 9.315379 7.002115 5.728811 5.881811 38 H 11.217758 11.003845 8.617471 7.404306 7.351752 39 H 13.433024 13.014274 10.619999 9.482267 9.289087 40 H 12.408875 11.374633 9.222741 8.393190 7.925113 41 H 9.943200 8.982210 6.796791 5.918969 5.502725 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892871 3.180834 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639134 3.742174 4.081578 3.659906 2.647775 22 C 3.118965 4.178460 4.709148 4.631644 3.880467 23 C 4.785136 5.668898 6.416716 6.694774 6.158037 24 C 4.863314 5.629842 6.078379 6.235083 5.775625 25 C 6.109147 6.701986 6.964756 7.140297 6.829941 26 C 7.157699 7.722954 8.095713 8.395585 8.120352 27 C 8.362816 8.826836 9.066986 9.361585 9.176825 28 C 8.660515 9.039408 9.057556 9.244969 9.132622 29 C 7.824154 8.191416 8.068081 8.127062 8.012974 30 C 6.522393 6.990597 6.963810 6.999185 6.783713 31 C 10.020170 10.327437 10.262242 10.451545 10.408354 32 H 5.667119 6.319753 7.009589 6.635765 5.801746 33 H 5.513839 6.104642 5.988977 4.901068 3.914427 34 H 1.081342 2.107931 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478052 4.396281 4.401357 3.723678 2.718980 37 H 5.620592 6.454102 7.289133 7.668450 7.171266 38 H 7.193182 7.819308 8.373697 8.754125 8.428560 39 H 9.210376 9.666801 9.977698 10.339376 10.163859 40 H 8.327867 8.616905 8.316843 8.281085 8.233442 41 H 5.995832 6.453185 6.283415 6.169587 5.937914 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681011 5.871121 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343034 9.050655 9.479271 10.912340 33 H 5.011423 6.459034 8.787386 8.609849 9.786637 34 H 2.953468 3.075178 4.323901 4.700234 6.035546 35 H 4.926034 5.369078 6.841646 6.419990 7.126886 36 H 1.084759 2.125342 4.475127 3.907339 4.938963 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760063 4.148674 6.475676 6.206995 7.351039 43 H 3.057451 4.072794 6.035224 6.085982 7.359060 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926718 13.248397 13.644701 12.777359 11.402822 33 H 11.074527 12.194879 12.175699 11.024132 9.776408 34 H 6.941775 8.218881 8.687034 7.990301 6.669799 35 H 8.193532 9.051929 8.975047 8.017433 7.039150 36 H 6.269780 7.328699 7.303784 6.204594 4.915547 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631302 9.739454 9.746847 8.640141 7.374334 43 H 8.484749 9.690241 9.914085 8.977501 7.664029 31 32 33 34 35 31 C 0.000000 32 H 15.055509 0.000000 33 H 13.462524 4.166214 0.000000 34 H 10.077498 5.610828 6.084722 0.000000 35 H 10.094112 8.033225 6.981927 4.187721 0.000000 36 H 8.617833 6.902242 4.883702 3.962511 5.179999 37 H 6.628637 9.736496 9.759992 5.033676 7.658878 38 H 4.579181 11.773218 11.295936 6.817626 8.522591 39 H 2.673493 14.053229 13.177075 8.986836 9.937802 40 H 2.673744 13.256423 11.197346 8.613185 8.210549 41 H 4.593721 10.783830 8.886296 6.289789 6.408441 42 H 11.049284 5.198523 2.576441 4.789095 6.246651 43 H 11.269310 4.796672 3.546153 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633193 2.243273 0.000000 39 H 8.332289 4.693942 2.450941 0.000000 40 H 6.513247 6.336644 4.950816 4.297747 0.000000 41 H 4.096856 4.789743 4.289799 4.949459 2.475536 42 H 2.495792 7.477380 8.881632 10.716322 8.886693 43 H 3.193494 6.906273 8.548523 10.574668 9.391809 41 42 43 41 H 0.000000 42 H 6.535991 0.000000 43 H 7.008054 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200914 0.0637571 0.0616288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3197183231 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000017 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2462 1662. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001064 0.000000149 -0.000000521 2 9 0.000000612 0.000001927 -0.000000497 3 9 0.000001358 -0.000000134 0.000000689 4 8 -0.000000472 -0.000000041 -0.000000189 5 1 -0.000000426 0.000000051 -0.000000209 6 7 0.000000863 -0.000000216 0.000000501 7 7 0.000000065 -0.000000189 0.000000075 8 7 0.000000414 -0.000000452 0.000000381 9 7 -0.000000184 -0.000000227 -0.000000015 10 7 -0.000000607 -0.000000470 0.000000049 11 6 0.000000376 0.000000000 0.000000133 12 6 0.000000838 -0.000000455 0.000000532 13 6 0.000000215 -0.000000710 0.000000370 14 6 0.000000093 -0.000000167 0.000000146 15 6 0.000000438 0.000000247 0.000000112 16 6 0.000000362 0.000000906 -0.000000169 17 6 0.000000765 0.000001374 -0.000000179 18 6 0.000001315 0.000001269 0.000000072 19 6 0.000001546 0.000000763 0.000000382 20 6 0.000001145 0.000000266 0.000000437 21 6 0.000000093 -0.000000246 0.000000143 22 6 -0.000000336 -0.000000155 -0.000000130 23 6 -0.000001228 0.000000068 -0.000000582 24 6 -0.000000725 -0.000000126 -0.000000285 25 6 -0.000000730 -0.000000187 -0.000000258 26 6 -0.000001210 -0.000000089 -0.000000470 27 6 -0.000001135 -0.000000078 -0.000000426 28 6 -0.000000660 -0.000000330 -0.000000095 29 6 -0.000000229 -0.000000517 0.000000162 30 6 -0.000000234 -0.000000342 0.000000064 31 6 -0.000000591 -0.000000536 -0.000000386 32 1 0.000000178 0.000000247 -0.000000018 33 1 0.000001241 -0.000000716 0.000000842 34 1 -0.000000113 0.000000963 -0.000000422 35 1 0.000001541 0.000001592 0.000000068 36 1 0.000000358 -0.000000566 0.000000380 37 1 -0.000001600 0.000000200 -0.000000791 38 1 -0.000001572 0.000000068 -0.000000739 39 1 -0.000001507 -0.000000074 -0.000000670 40 1 0.000000203 -0.000000634 0.000000314 41 1 0.000000138 -0.000000473 0.000000234 42 1 0.000000611 -0.000000894 0.000000618 43 1 -0.000000148 -0.000001065 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 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 0.000000219 RMS 0.000000050 Search for a local minimum. Step number 238 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -1.27D-11 DEPred=-1.19D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00061 0.00214 0.00276 0.00388 0.00998 Eigenvalues --- 0.01211 0.01526 0.01581 0.01629 0.01824 Eigenvalues --- 0.01876 0.01967 0.01991 0.02050 0.02117 Eigenvalues --- 0.02140 0.02170 0.02189 0.02195 0.02218 Eigenvalues --- 0.02233 0.02240 0.02257 0.02310 0.02457 Eigenvalues --- 0.02464 0.02542 0.02592 0.02653 0.02885 Eigenvalues --- 0.03366 0.03876 0.04331 0.05364 0.05619 Eigenvalues --- 0.05812 0.05883 0.06642 0.06749 0.07516 Eigenvalues --- 0.07833 0.08641 0.09200 0.10195 0.12638 Eigenvalues --- 0.13152 0.14366 0.15844 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16054 0.16148 Eigenvalues --- 0.16812 0.17866 0.19866 0.20578 0.21290 Eigenvalues --- 0.22019 0.22540 0.22838 0.22915 0.24008 Eigenvalues --- 0.24291 0.24341 0.24490 0.24827 0.25006 Eigenvalues --- 0.25258 0.25922 0.26184 0.27402 0.28405 Eigenvalues --- 0.29562 0.29958 0.31402 0.32011 0.32522 Eigenvalues --- 0.33229 0.33885 0.34514 0.35047 0.35125 Eigenvalues --- 0.35313 0.35369 0.35433 0.35472 0.35489 Eigenvalues --- 0.35548 0.35668 0.35785 0.35865 0.35991 Eigenvalues --- 0.36041 0.36237 0.36942 0.40958 0.42561 Eigenvalues --- 0.42775 0.44073 0.44858 0.46066 0.46645 Eigenvalues --- 0.47007 0.48282 0.48539 0.49749 0.50037 Eigenvalues --- 0.51162 0.52084 0.52133 0.53267 0.54257 Eigenvalues --- 0.55045 0.56316 0.57284 0.59651 0.60730 Eigenvalues --- 0.65055 0.67868 1.42527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-6.19760054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70367 0.29633 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 -0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 0.00000 0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 -0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 -0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08084 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 -0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 0.00000 0.00000 2.07633 A75 2.09804 0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 -0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 -0.00001 -0.00001 -0.87137 D21 -3.02772 -0.00000 -0.00000 -0.00001 -0.00001 -3.02773 D22 1.18530 -0.00000 -0.00000 -0.00001 -0.00001 1.18529 D23 2.25165 -0.00000 -0.00000 -0.00001 -0.00001 2.25164 D24 0.09529 -0.00000 -0.00000 -0.00001 -0.00001 0.09528 D25 -1.97487 -0.00000 -0.00000 -0.00001 -0.00001 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12561 0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85795 -0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 -0.00000 -0.00001 2.45077 D42 -0.07442 0.00000 -0.00000 -0.00001 -0.00001 -0.07443 D43 0.10018 0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 0.00000 0.00000 -2.36107 D46 0.21177 -0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 -0.00000 -0.00001 1.19642 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09333 -0.00000 -0.00000 -0.00002 -0.00003 -0.09335 D76 3.02134 -0.00000 -0.00000 -0.00002 -0.00003 3.02131 D77 1.24515 -0.00000 -0.00000 -0.00002 -0.00003 1.24512 D78 -1.92337 -0.00000 -0.00000 -0.00002 -0.00003 -1.92340 D79 -2.68965 -0.00000 -0.00000 -0.00002 -0.00003 -2.68968 D80 0.42501 -0.00000 -0.00000 -0.00002 -0.00002 0.42499 D81 0.00549 0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14029 D84 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13930 0.00000 0.00000 0.00004 0.00004 -3.13926 D86 0.00228 0.00000 0.00000 0.00004 0.00004 0.00232 D87 0.00175 0.00000 0.00000 0.00004 0.00004 0.00179 D88 -3.13985 -0.00000 0.00000 0.00004 0.00004 -3.13981 D89 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D90 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14106 D93 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D94 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 -0.00000 0.00000 0.00000 0.00016 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 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 0.000127 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.005817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728805 5.277942 7.316772 2 9 0 -1.125660 7.880326 3.771332 3 9 0 3.832375 9.717974 3.954488 4 8 0 3.138736 5.678178 4.877470 5 1 0 3.377161 5.429821 3.958310 6 7 0 5.322750 7.403084 0.970492 7 7 0 4.498332 5.999966 2.520865 8 7 0 4.998410 7.112422 3.111073 9 7 0 2.015980 7.547905 8.471432 10 7 0 -0.444523 9.372453 15.439520 11 6 0 4.713153 6.224583 1.238935 12 6 0 5.480132 7.934849 2.169671 13 6 0 4.933344 7.261392 4.555598 14 6 0 3.529271 6.988484 5.058575 15 6 0 2.380144 8.045003 4.919163 16 6 0 1.043546 7.521101 4.564337 17 6 0 0.089439 8.349173 4.105240 18 6 0 0.282147 9.779905 4.196157 19 6 0 1.557730 10.217358 4.183357 20 6 0 2.589044 9.396524 4.382471 21 6 0 3.037530 7.616464 6.290598 22 6 0 2.288273 6.928981 7.362201 23 6 0 1.086584 5.483359 8.893694 24 6 0 1.331592 6.744132 9.356559 25 6 0 0.942199 7.293464 10.668431 26 6 0 0.248474 6.521588 11.607213 27 6 0 -0.110321 7.050888 12.833857 28 6 0 0.222783 8.373311 13.143690 29 6 0 0.915604 9.154607 12.215032 30 6 0 1.269284 8.614600 10.990473 31 6 0 -0.146533 8.926224 14.413905 32 1 0 4.420080 5.514093 0.479349 33 1 0 5.925481 8.891630 2.398554 34 1 0 0.837031 6.467198 4.690602 35 1 0 -0.579587 10.399884 4.437257 36 1 0 3.644134 8.421701 6.691005 37 1 0 0.575940 4.668853 9.384825 38 1 0 -0.017323 5.494947 11.384295 39 1 0 -0.647525 6.444868 13.553997 40 1 0 1.173599 10.179483 12.455463 41 1 0 1.805863 9.213416 10.265660 42 1 0 5.276783 8.258761 4.810341 43 1 0 5.594739 6.525099 5.018741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243139 0.000000 3 F 5.953473 5.290804 0.000000 4 O 2.845749 4.925248 4.201545 0.000000 5 H 3.744250 5.129847 4.312249 0.981520 0.000000 6 N 7.596574 7.046592 4.060069 4.796842 4.075063 7 N 5.585009 6.060421 4.040093 2.739641 1.910063 8 N 5.634140 6.207242 2.976556 2.938639 2.485439 9 N 2.562897 5.663156 5.330222 4.203930 5.167917 10 N 9.352401 11.782911 12.260391 11.749226 12.726657 11 C 6.836853 6.576189 4.511516 4.002035 3.132335 12 C 6.901033 6.797410 3.013339 4.231651 3.727853 13 C 4.671962 6.140821 2.758308 2.414702 2.476512 14 C 3.356648 4.911288 2.959897 1.379209 1.913936 15 C 3.718790 3.692600 2.416279 2.485772 2.959132 16 C 3.616246 2.337382 3.602185 2.807888 3.191626 17 C 4.736445 1.344537 3.988221 4.126592 4.399241 18 C 5.665574 2.402249 3.558983 5.044646 5.344055 19 C 5.851955 3.582187 2.340037 4.856493 5.126547 20 C 5.129605 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873240 3.241224 2.400860 3.215016 22 C 1.743845 5.045229 4.666394 2.908897 3.875516 23 C 1.715031 6.072731 7.061664 4.514349 5.441289 24 C 2.543270 6.206753 6.654323 4.946137 5.920545 25 C 3.989323 7.224294 7.701194 6.400716 7.377529 26 C 4.705945 8.070653 9.034679 7.372544 8.335847 27 C 6.079799 9.156868 10.074790 8.703149 9.672938 28 C 6.767746 9.481689 9.963870 9.170437 10.148174 29 C 6.299427 8.779899 8.778469 8.418296 9.386520 30 C 4.984027 7.641394 7.569145 7.034645 8.002329 31 C 8.197326 10.738573 11.218645 10.596528 11.574140 32 H 7.351808 6.869603 5.485855 4.583910 3.632899 33 H 7.406733 7.254367 2.735848 4.923134 4.572844 34 H 3.017674 2.587304 4.481238 2.440352 2.839835 35 H 6.313047 2.662672 4.490376 6.026128 6.370775 36 H 3.734071 5.618586 3.033857 3.327350 4.060819 37 H 2.444776 6.687323 8.098552 5.282320 6.154102 38 H 4.431795 8.054542 9.373162 7.234159 8.165293 39 H 6.775813 9.898974 11.087529 9.497669 10.454933 40 H 7.123166 9.272909 8.919005 9.030475 9.980810 41 H 4.918316 7.248948 6.647723 6.580809 7.521119 42 H 5.268361 6.497232 2.224433 3.351889 3.512467 43 H 4.667097 6.968244 3.799080 2.601765 2.691059 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198768 6.630794 6.149632 0.000000 10 N 15.700083 14.237174 13.664694 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201546 14.603326 13 C 3.608974 2.433222 1.453643 4.891509 12.322248 14 C 4.483400 2.890713 2.442641 3.774996 11.368305 15 C 4.966185 3.797464 3.315753 3.605321 10.973549 16 C 5.589386 4.292456 4.233196 4.026380 11.131552 17 C 6.173270 5.240930 5.159062 4.839134 11.392897 18 C 6.439090 5.905147 5.525940 5.125034 11.274186 19 C 5.693681 5.403463 4.756963 5.071839 11.464034 20 C 4.805054 4.318282 3.555084 4.523870 11.465664 21 C 5.794073 4.354067 3.769415 2.409211 9.945399 22 C 7.091316 5.402403 5.044857 1.299078 8.870277 23 C 9.187360 7.247059 7.169027 2.303136 7.766413 24 C 9.310729 7.570253 7.251709 1.377638 6.860398 25 C 10.641958 8.983432 8.579003 2.458567 5.385952 26 C 11.818001 10.044656 9.751686 3.743064 4.826412 27 C 13.053035 11.344687 10.983417 4.878415 3.505828 28 C 13.233962 11.694336 11.182569 5.072164 2.591219 29 C 12.203706 10.805766 10.184395 4.219818 3.506383 30 C 10.876505 9.433839 8.845782 2.835659 4.827576 31 C 14.593093 13.098938 12.550471 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197469 33 H 2.149049 3.226985 2.129020 7.346403 14.521533 34 H 5.902269 4.281494 4.497589 4.105182 11.208127 35 H 7.472406 6.986923 6.609102 5.580799 11.050957 36 H 6.048107 4.897400 4.045268 2.565993 9.703481 37 H 10.040379 8.016917 8.055385 3.346183 7.734632 38 H 11.857684 9.960250 9.809180 4.102894 5.626935 39 H 13.960908 12.182274 11.890201 5.843237 3.488146 40 H 12.523114 11.279115 10.552424 4.848434 3.489157 41 H 10.101778 8.806673 8.111389 2.457098 5.644321 42 H 3.934303 3.309055 2.068598 4.953961 12.122421 43 H 4.151283 2.777995 2.083207 5.076881 12.376297 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612095 1.516208 0.000000 15 C 4.722387 4.145090 2.695378 1.567214 0.000000 16 C 5.119109 5.058549 3.898469 2.589745 1.478807 17 C 5.840233 5.742618 4.984928 3.820047 2.449962 18 C 6.404631 5.876218 5.301486 4.368021 2.816774 19 C 5.879504 4.964878 4.502340 3.883117 2.436575 20 C 4.945186 3.923184 3.175612 2.672040 1.469110 21 C 5.501304 4.801012 2.594304 1.467668 1.580075 22 C 6.623488 6.177548 3.870907 2.617309 2.687449 23 C 8.502750 8.397950 6.064491 4.789600 4.902267 24 C 8.809126 8.383290 6.024068 4.833442 4.741541 25 C 10.211660 9.655731 7.300480 6.185179 5.973825 26 C 11.292598 10.882773 8.498270 7.339365 7.182954 27 C 12.585345 12.073087 9.696002 8.585193 8.356618 28 C 12.903629 12.176250 9.858046 8.844190 8.509103 29 C 11.978361 11.100992 8.854007 7.920746 7.523683 30 C 10.614373 9.797952 7.527558 6.552801 6.198327 31 C 14.300184 13.511605 11.214413 10.236629 9.864623 32 H 1.080583 3.137030 4.464560 4.892513 5.502617 33 H 3.150809 1.079886 2.880078 4.054565 4.431666 34 H 5.195882 5.483383 4.174776 2.766821 2.218762 35 H 7.461602 6.923767 6.344805 5.376467 3.812834 36 H 5.974546 4.904119 2.751063 2.175347 2.208845 37 H 9.267812 9.315378 7.002118 5.728812 5.881809 38 H 11.217759 11.003838 8.617456 7.404304 7.351774 39 H 13.433025 13.014266 10.619981 9.482265 9.289111 40 H 12.408874 11.374626 9.222733 8.393188 7.925122 41 H 9.943199 8.982206 6.796789 5.918968 5.502728 42 H 4.148554 2.668223 1.085169 2.174632 2.906553 43 H 3.892869 3.180837 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639137 3.742177 4.081580 3.659907 2.647773 22 C 3.118973 4.178469 4.709155 4.631648 3.880467 23 C 4.785141 5.668905 6.416719 6.694774 6.158035 24 C 4.863336 5.629871 6.078404 6.235098 5.775631 25 C 6.109178 6.702029 6.964796 7.140323 6.829953 26 C 7.157742 7.723015 8.095772 8.395624 8.120371 27 C 8.362862 8.826902 9.067052 9.361628 9.176847 28 C 8.660555 9.039466 9.057614 9.245007 9.132640 29 C 7.824183 8.191459 8.068124 8.127089 8.012986 30 C 6.522417 6.990631 6.963843 6.999204 6.783721 31 C 10.020212 10.327499 10.262305 10.451586 10.408374 32 H 5.667115 6.319748 7.009587 6.635768 5.801751 33 H 5.513824 6.104623 5.988959 4.901053 3.914416 34 H 1.081342 2.107931 3.395055 3.852324 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324147 36 H 3.478054 4.396282 4.401357 3.723676 2.718976 37 H 5.620593 6.454103 7.289131 7.668447 7.171262 38 H 7.193231 7.819376 8.373761 8.754169 8.428583 39 H 9.210428 9.666877 9.977772 10.339426 10.163885 40 H 8.327891 8.616940 8.316879 8.281106 8.233451 41 H 5.995843 6.453200 6.283429 6.169592 5.937913 42 H 4.304063 5.235826 5.257137 4.249772 2.949834 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539099 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343034 9.050655 9.479273 10.912342 33 H 5.011419 6.459029 8.787383 8.609843 9.786629 34 H 2.953472 3.075188 4.323910 4.700259 6.035579 35 H 4.926037 5.369087 6.841651 6.420020 7.126936 36 H 1.084759 2.125341 4.475127 3.907334 4.938956 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228562 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148674 6.475678 6.206990 7.351029 43 H 3.057452 4.072792 6.035226 6.085972 7.359043 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452618 3.717733 32 H 11.926722 13.248402 13.644705 12.777361 11.402824 33 H 11.074516 12.194867 12.175687 11.024122 9.776399 34 H 6.941820 8.218927 8.687074 7.990331 6.669823 35 H 8.193604 9.052010 8.975120 8.017488 7.039191 36 H 6.269771 7.328689 7.303774 6.204587 4.915541 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631288 9.739438 9.746832 8.640131 7.374327 43 H 8.484723 9.690212 9.914060 8.977484 7.664017 31 32 33 34 35 31 C 0.000000 32 H 15.055512 0.000000 33 H 13.462512 4.166214 0.000000 34 H 10.077540 5.610820 6.084709 0.000000 35 H 10.094193 8.033222 6.981909 4.187721 0.000000 36 H 8.617823 6.902243 4.883699 3.962515 5.180001 37 H 6.628637 9.736495 9.759990 5.033680 7.658876 38 H 4.579181 11.773222 11.295925 6.817677 8.522670 39 H 2.673493 14.053234 13.177062 8.986889 9.937894 40 H 2.673744 13.256425 11.197337 8.613210 8.210595 41 H 4.593721 10.783830 8.886290 6.289802 6.408460 42 H 11.049267 5.198523 2.576442 4.789095 6.246653 43 H 11.269282 4.796669 3.546158 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633184 2.243273 0.000000 39 H 8.332278 4.693942 2.450941 0.000000 40 H 6.513241 6.336644 4.950816 4.297746 0.000000 41 H 4.096853 4.789743 4.289799 4.949459 2.475536 42 H 2.495794 7.477383 8.881616 10.716303 8.886685 43 H 3.193498 6.906278 8.548493 10.574635 9.391796 41 42 43 41 H 0.000000 42 H 6.535988 0.000000 43 H 7.008051 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200903 0.0637570 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3190642098 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000050 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2551 818. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2849 1856. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000976 0.000000075 -0.000000482 2 9 0.000000654 0.000001954 -0.000000449 3 9 0.000001279 -0.000000157 0.000000665 4 8 -0.000000464 0.000000027 -0.000000187 5 1 -0.000000400 0.000000035 -0.000000215 6 7 0.000000866 -0.000000203 0.000000445 7 7 0.000000045 -0.000000111 0.000000089 8 7 0.000000342 -0.000000480 0.000000330 9 7 -0.000000330 -0.000000229 -0.000000066 10 7 -0.000000606 -0.000000527 -0.000000168 11 6 0.000000327 0.000000007 0.000000158 12 6 0.000000928 -0.000000527 0.000000643 13 6 0.000000280 -0.000000698 0.000000397 14 6 -0.000000031 -0.000000395 0.000000055 15 6 0.000000630 0.000000463 0.000000202 16 6 0.000000296 0.000000859 -0.000000203 17 6 0.000000700 0.000001389 -0.000000217 18 6 0.000001376 0.000001292 0.000000110 19 6 0.000001526 0.000000630 0.000000420 20 6 0.000001142 0.000000376 0.000000309 21 6 0.000000142 -0.000000227 0.000000109 22 6 -0.000000369 -0.000000105 -0.000000060 23 6 -0.000001152 0.000000078 -0.000000525 24 6 -0.000000746 -0.000000122 -0.000000294 25 6 -0.000000711 -0.000000204 -0.000000249 26 6 -0.000001187 -0.000000077 -0.000000501 27 6 -0.000001168 -0.000000223 -0.000000506 28 6 -0.000000662 -0.000000354 -0.000000191 29 6 -0.000000157 -0.000000459 0.000000036 30 6 -0.000000203 -0.000000381 0.000000050 31 6 -0.000000670 -0.000000375 0.000000058 32 1 0.000000154 0.000000266 -0.000000037 33 1 0.000001248 -0.000000708 0.000000821 34 1 -0.000000114 0.000000925 -0.000000402 35 1 0.000001544 0.000001600 0.000000094 36 1 0.000000398 -0.000000593 0.000000396 37 1 -0.000001599 0.000000202 -0.000000796 38 1 -0.000001589 0.000000082 -0.000000738 39 1 -0.000001544 -0.000000070 -0.000000652 40 1 0.000000197 -0.000000605 0.000000331 41 1 0.000000143 -0.000000478 0.000000257 42 1 0.000000600 -0.000000899 0.000000609 43 1 -0.000000138 -0.000001052 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001954 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 0.000000102 RMS 0.000000027 Search for a local minimum. Step number 239 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 2.09D-11 DEPred=-2.01D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00061 0.00214 0.00276 0.00388 0.00998 Eigenvalues --- 0.01211 0.01526 0.01581 0.01629 0.01824 Eigenvalues --- 0.01876 0.01967 0.01991 0.02050 0.02117 Eigenvalues --- 0.02140 0.02170 0.02189 0.02195 0.02218 Eigenvalues --- 0.02233 0.02240 0.02257 0.02310 0.02457 Eigenvalues --- 0.02464 0.02542 0.02592 0.02653 0.02885 Eigenvalues --- 0.03366 0.03876 0.04331 0.05364 0.05619 Eigenvalues --- 0.05812 0.05883 0.06642 0.06749 0.07516 Eigenvalues --- 0.07833 0.08641 0.09200 0.10195 0.12638 Eigenvalues --- 0.13152 0.14366 0.15844 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16054 0.16148 Eigenvalues --- 0.16812 0.17866 0.19866 0.20578 0.21290 Eigenvalues --- 0.22019 0.22540 0.22838 0.22915 0.24008 Eigenvalues --- 0.24291 0.24341 0.24490 0.24827 0.25006 Eigenvalues --- 0.25258 0.25922 0.26184 0.27402 0.28405 Eigenvalues --- 0.29562 0.29958 0.31402 0.32011 0.32522 Eigenvalues --- 0.33229 0.33885 0.34514 0.35047 0.35125 Eigenvalues --- 0.35313 0.35369 0.35433 0.35472 0.35489 Eigenvalues --- 0.35548 0.35668 0.35785 0.35865 0.35991 Eigenvalues --- 0.36041 0.36237 0.36942 0.40958 0.42561 Eigenvalues --- 0.42775 0.44073 0.44858 0.46066 0.46645 Eigenvalues --- 0.47007 0.48282 0.48539 0.49749 0.50037 Eigenvalues --- 0.51162 0.52084 0.52133 0.53267 0.54257 Eigenvalues --- 0.55045 0.56316 0.57284 0.59651 0.60730 Eigenvalues --- 0.65055 0.67868 1.42527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.44635422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31762 0.68238 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 -0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 0.00000 2.53158 R12 2.74699 -0.00000 0.00000 -0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 0.00000 -0.00000 0.00000 0.00000 2.96161 R22 2.77349 0.00000 0.00000 -0.00000 0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 -0.00000 0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 -0.00000 0.00000 -0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 -0.00000 -0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 0.00000 2.64275 R42 2.04794 0.00000 0.00000 -0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 -0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 -0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 -0.00000 1.90778 A6 2.09494 0.00000 0.00000 -0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 -0.00000 0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 0.00000 1.93121 A16 1.88946 -0.00000 -0.00000 0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 0.00000 -0.00000 0.00000 0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 -0.00000 0.00000 -0.00000 1.94635 A29 2.08084 -0.00000 -0.00000 0.00000 0.00000 2.08084 A30 2.10299 0.00000 0.00000 -0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 0.00000 2.10770 A35 2.07249 0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 -0.00000 -0.00000 2.05395 A42 2.11431 0.00000 0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 -0.00000 -0.00000 0.00000 0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 -0.00000 -0.00000 2.02652 A46 2.14696 -0.00000 -0.00000 0.00000 0.00000 2.14696 A47 1.93019 0.00000 0.00000 -0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 -0.00000 0.00000 0.00000 2.24904 A55 1.99339 0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 0.00000 -0.00000 -0.00000 2.10876 A62 2.10150 -0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 0.00000 0.00000 2.09387 A68 2.09394 0.00000 0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 0.00000 -0.00000 0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 -0.00000 0.00000 -0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 0.00000 3.14186 D1 0.00934 0.00000 -0.00000 0.00000 0.00000 0.00934 D2 3.12548 0.00000 -0.00000 0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00001 3.13974 D5 -0.81310 0.00000 -0.00000 0.00000 -0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 0.00000 0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 0.00000 0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 0.00000 0.00000 -3.12967 D19 0.00973 0.00000 -0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 -0.00000 -0.00000 -3.02773 D22 1.18529 0.00000 0.00000 -0.00001 -0.00000 1.18529 D23 2.25164 0.00000 0.00001 -0.00001 -0.00000 2.25164 D24 0.09528 0.00000 0.00001 -0.00001 -0.00000 0.09528 D25 -1.97488 0.00000 0.00001 -0.00001 -0.00000 -1.97489 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 0.00000 0.00000 -0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D30 1.14929 0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 -0.00000 0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 0.00000 -0.54578 D36 -0.92430 0.00000 -0.00000 0.00000 -0.00000 -0.92430 D37 2.85795 0.00000 -0.00000 0.00000 -0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 -0.00001 -0.00000 2.45077 D42 -0.07443 0.00000 0.00000 -0.00000 0.00000 -0.07443 D43 0.10018 -0.00000 -0.00000 0.00001 0.00000 0.10019 D44 2.67303 0.00000 -0.00000 0.00000 -0.00000 2.67303 D45 -2.36107 -0.00000 -0.00000 0.00000 0.00000 -2.36107 D46 0.21177 -0.00000 -0.00000 0.00000 -0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 0.00000 0.00000 -2.85491 D48 0.30108 -0.00000 -0.00000 0.00000 0.00000 0.30109 D49 -0.25974 -0.00000 -0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 -0.00000 0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 -0.00001 -0.00000 0.03502 D54 3.04466 -0.00000 0.00000 -0.00000 -0.00000 3.04466 D55 -2.51650 0.00000 0.00000 -0.00000 -0.00000 -2.51651 D56 0.49314 0.00000 0.00000 -0.00000 -0.00000 0.49313 D57 1.19642 0.00000 0.00000 -0.00001 -0.00000 1.19641 D58 -2.07713 0.00000 0.00000 -0.00001 -0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 -0.00000 -0.00000 -2.56588 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 0.00000 0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 -0.00000 0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 0.00000 0.00000 -0.25823 D72 2.69314 -0.00000 -0.00000 0.00000 0.00000 2.69314 D73 2.76420 -0.00000 -0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 -0.00000 -0.24084 D75 -0.09335 0.00000 0.00002 -0.00003 -0.00001 -0.09336 D76 3.02131 0.00000 0.00002 -0.00003 -0.00001 3.02130 D77 1.24512 0.00000 0.00002 -0.00003 -0.00001 1.24511 D78 -1.92340 0.00000 0.00002 -0.00003 -0.00001 -1.92341 D79 -2.68968 0.00000 0.00002 -0.00003 -0.00001 -2.68969 D80 0.42499 0.00000 0.00002 -0.00002 -0.00001 0.42498 D81 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D82 -3.13558 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.14029 0.00000 -0.00000 -0.00000 -0.00001 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13926 -0.00000 -0.00003 -0.00003 -0.00005 -3.13932 D86 0.00232 -0.00000 -0.00003 -0.00003 -0.00005 0.00227 D87 0.00179 -0.00000 -0.00003 -0.00003 -0.00006 0.00173 D88 -3.13981 -0.00000 -0.00003 -0.00003 -0.00006 -3.13987 D89 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 0.00000 -0.00000 -0.00000 -0.00001 0.00051 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 -0.00000 -0.00001 -3.14107 D93 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14152 D94 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D99 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 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 0.000208 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.645052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728802 5.277948 7.316772 2 9 0 -1.125663 7.880287 3.771309 3 9 0 3.832355 9.717979 3.954481 4 8 0 3.138746 5.678182 4.877476 5 1 0 3.377175 5.429822 3.958319 6 7 0 5.322757 7.403089 0.970498 7 7 0 4.498347 5.999971 2.520874 8 7 0 4.998414 7.112433 3.111079 9 7 0 2.015974 7.547912 8.471431 10 7 0 -0.444492 9.372443 15.439537 11 6 0 4.713170 6.224584 1.238944 12 6 0 5.480131 7.934860 2.169675 13 6 0 4.933342 7.261409 4.555603 14 6 0 3.529269 6.988492 5.058577 15 6 0 2.380134 8.045001 4.919157 16 6 0 1.043542 7.521085 4.564328 17 6 0 0.089431 8.349146 4.105221 18 6 0 0.282125 9.779881 4.196131 19 6 0 1.557705 10.217344 4.183336 20 6 0 2.589024 9.396521 4.382459 21 6 0 3.037519 7.616473 6.290596 22 6 0 2.288267 6.928988 7.362200 23 6 0 1.086582 5.483363 8.893696 24 6 0 1.331588 6.744138 9.356559 25 6 0 0.942199 7.293468 10.668434 26 6 0 0.248422 6.521609 11.607192 27 6 0 -0.110365 7.050906 12.833840 28 6 0 0.222798 8.373308 13.143699 29 6 0 0.915669 9.154587 12.215064 30 6 0 1.269341 8.614583 10.990501 31 6 0 -0.146510 8.926218 14.413919 32 1 0 4.420105 5.514088 0.479360 33 1 0 5.925471 8.891646 2.398555 34 1 0 0.837035 6.467181 4.690598 35 1 0 -0.579616 10.399853 4.437222 36 1 0 3.644116 8.421717 6.691002 37 1 0 0.575945 4.668855 9.384828 38 1 0 -0.017425 5.494986 11.384251 39 1 0 -0.647610 6.444900 13.553961 40 1 0 1.173709 10.179447 12.455515 41 1 0 1.805958 9.213386 10.265705 42 1 0 5.276772 8.258782 4.810343 43 1 0 5.594741 6.525124 5.018751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243133 0.000000 3 F 5.953470 5.290804 0.000000 4 O 2.845750 4.925247 4.201544 0.000000 5 H 3.744250 5.129844 4.312249 0.981520 0.000000 6 N 7.596574 7.046587 4.060070 4.796842 4.075063 7 N 5.585009 6.060418 4.040094 2.739642 1.910063 8 N 5.634141 6.207240 2.976557 2.938639 2.485439 9 N 2.562897 5.663170 5.330222 4.203929 5.167916 10 N 9.352401 11.782956 12.260396 11.749225 12.726656 11 C 6.836853 6.576184 4.511517 4.002035 3.132335 12 C 6.901034 6.797406 3.013340 4.231651 3.727853 13 C 4.671964 6.140820 2.758308 2.414702 2.476512 14 C 3.356648 4.911288 2.959897 1.379209 1.913936 15 C 3.718786 3.692600 2.416278 2.485772 2.959132 16 C 3.616240 2.337382 3.602185 2.807888 3.191625 17 C 4.736439 1.344537 3.988221 4.126591 4.399239 18 C 5.665569 2.402248 3.558983 5.044646 5.344053 19 C 5.851951 3.582187 2.340037 4.856492 5.126546 20 C 5.129602 4.058493 1.353651 3.791211 4.066420 21 C 2.869578 4.873242 3.241222 2.400860 3.215016 22 C 1.743845 5.045233 4.666393 2.908897 3.875516 23 C 1.715031 6.072735 7.061663 4.514349 5.441289 24 C 2.543270 6.206765 6.654323 4.946136 5.920545 25 C 3.989323 7.224315 7.701196 6.400715 7.377529 26 C 4.705945 8.070636 9.034674 7.372545 8.335848 27 C 6.079799 9.156864 10.074787 8.703149 9.672938 28 C 6.767746 9.481725 9.963873 9.170436 10.148173 29 C 6.299427 8.779970 8.778479 8.418293 9.386519 30 C 4.984027 7.641463 7.569155 7.034643 8.002328 31 C 8.197326 10.738614 11.218649 10.596526 11.574139 32 H 7.351807 6.869597 5.485856 4.583910 3.632899 33 H 7.406734 7.254364 2.735849 4.923133 4.572844 34 H 3.017667 2.587304 4.481238 2.440352 2.839835 35 H 6.313043 2.662672 4.490376 6.026128 6.370774 36 H 3.734072 5.618588 3.033855 3.327350 4.060818 37 H 2.444776 6.687328 8.098551 5.282320 6.154102 38 H 4.431795 8.054485 9.373151 7.234162 8.165295 39 H 6.775813 9.898947 11.087522 9.497670 10.454934 40 H 7.123166 9.273008 8.919020 9.030472 9.980809 41 H 4.918316 7.249050 6.647740 6.580805 7.521117 42 H 5.268363 6.497232 2.224432 3.351889 3.512467 43 H 4.667101 6.968243 3.799079 2.601765 2.691059 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198767 6.630794 6.149631 0.000000 10 N 15.700082 14.237172 13.664689 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432671 12 C 1.321201 2.197963 1.339657 7.201545 14.603323 13 C 3.608974 2.433222 1.453643 4.891506 12.322239 14 C 4.483400 2.890713 2.442641 3.774995 11.368303 15 C 4.966185 3.797465 3.315753 3.605324 10.973559 16 C 5.589385 4.292455 4.233195 4.026388 11.131574 17 C 6.173267 5.240928 5.159060 4.839146 11.392933 18 C 6.439086 5.905145 5.525939 5.125047 11.274225 19 C 5.693679 5.403461 4.756962 5.071848 11.464061 20 C 4.805054 4.318282 3.555084 4.523874 11.465678 21 C 5.794073 4.354067 3.769415 2.409211 9.945398 22 C 7.091315 5.402403 5.044857 1.299078 8.870277 23 C 9.187360 7.247060 7.169027 2.303136 7.766413 24 C 9.310728 7.570253 7.251708 1.377638 6.860398 25 C 10.641957 8.983432 8.579001 2.458567 5.385952 26 C 11.818000 10.044657 9.751688 3.743064 4.826412 27 C 13.053035 11.344688 10.983418 4.878415 3.505829 28 C 13.233961 11.694334 11.182566 5.072164 2.591219 29 C 12.203706 10.805762 10.184387 4.219818 3.506383 30 C 10.876505 9.433836 8.845774 2.835659 4.827576 31 C 14.593093 13.098936 12.550467 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590081 16.197472 33 H 2.149049 3.226986 2.129020 7.346402 14.521529 34 H 5.902268 4.281494 4.497589 4.105189 11.208146 35 H 7.472401 6.986921 6.609100 5.580815 11.051007 36 H 6.048107 4.897400 4.045268 2.565991 9.703477 37 H 10.040379 8.016918 8.055385 3.346183 7.734631 38 H 11.857684 9.960254 9.809187 4.102894 5.626935 39 H 13.960908 12.182276 11.890205 5.843237 3.488146 40 H 12.523113 11.279110 10.552413 4.848433 3.489157 41 H 10.101778 8.806668 8.111377 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953959 12.122411 43 H 4.151283 2.777995 2.083207 5.076876 12.376281 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612095 1.516208 0.000000 15 C 4.722388 4.145090 2.695378 1.567215 0.000000 16 C 5.119108 5.058548 3.898468 2.589745 1.478807 17 C 5.840229 5.742615 4.984927 3.820047 2.449963 18 C 6.404628 5.876215 5.301485 4.368021 2.816774 19 C 5.879502 4.964876 4.502340 3.883117 2.436575 20 C 4.945186 3.923183 3.175612 2.672040 1.469110 21 C 5.501304 4.801012 2.594305 1.467668 1.580075 22 C 6.623489 6.177548 3.870906 2.617309 2.687449 23 C 8.502751 8.397950 6.064491 4.789600 4.902267 24 C 8.809126 8.383289 6.024067 4.833442 4.741543 25 C 10.211660 9.655730 7.300476 6.185179 5.973829 26 C 11.292598 10.882775 8.498275 7.339366 7.182947 27 C 12.585345 12.073087 9.696004 8.585193 8.356615 28 C 12.903629 12.176248 9.858039 8.844188 8.509111 29 C 11.978361 11.100986 8.853991 7.920744 7.523702 30 C 10.614373 9.797947 7.527543 6.552799 6.198347 31 C 14.300184 13.511602 11.214404 10.236628 9.864632 32 H 1.080583 3.137030 4.464560 4.892513 5.502618 33 H 3.150809 1.079886 2.880078 4.054565 4.431666 34 H 5.195882 5.483382 4.174776 2.766821 2.218763 35 H 7.461598 6.923764 6.344806 5.376468 3.812835 36 H 5.974546 4.904119 2.751063 2.175347 2.208845 37 H 9.267813 9.315378 7.002118 5.728812 5.881809 38 H 11.217758 11.003842 8.617470 7.404307 7.351755 39 H 13.433025 13.014268 10.619989 9.482266 9.289101 40 H 12.408875 11.374619 9.222711 8.393185 7.925150 41 H 9.943200 8.982198 6.796764 5.918964 5.502761 42 H 4.148554 2.668222 1.085169 2.174632 2.906554 43 H 3.892870 3.180838 1.092735 2.117184 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639137 3.742178 4.081582 3.659908 2.647773 22 C 3.118975 4.178473 4.709160 4.631650 3.880468 23 C 4.785142 5.668907 6.416722 6.694775 6.158035 24 C 4.863342 5.629881 6.078415 6.235105 5.775634 25 C 6.109188 6.702046 6.964815 7.140336 6.829959 26 C 7.157730 7.723000 8.095757 8.395613 8.120363 27 C 8.362858 8.826898 9.067048 9.361624 9.176843 28 C 8.660572 9.039494 9.057645 9.245029 9.132652 29 C 7.824222 8.191517 8.068188 8.127135 8.013012 30 C 6.522455 6.990688 6.963905 6.999250 6.783746 31 C 10.020232 10.327532 10.262341 10.451611 10.408387 32 H 5.667114 6.319744 7.009583 6.635766 5.801751 33 H 5.513823 6.104620 5.988957 4.901051 3.914416 34 H 1.081342 2.107930 3.395055 3.852324 3.427163 35 H 3.307281 2.182486 1.088618 2.160071 3.324148 36 H 3.478054 4.396284 4.401360 3.723678 2.718976 37 H 5.620594 6.454106 7.289135 7.668448 7.171263 38 H 7.193197 7.819330 8.373716 8.754135 8.428562 39 H 9.210411 9.666854 9.977750 10.339409 10.163873 40 H 8.327945 8.617022 8.316970 8.281174 8.233488 41 H 5.995903 6.453289 6.283527 6.169666 5.937955 42 H 4.304063 5.235826 5.257138 4.249772 2.949834 43 H 4.681010 5.871119 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447179 6.306977 5.211567 4.269197 2.794733 29 C 6.478222 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822802 7.722940 6.621678 5.702905 4.228453 32 H 6.332616 7.343035 9.050655 9.479273 10.912343 33 H 5.011419 6.459029 8.787383 8.609842 9.786627 34 H 2.953472 3.075190 4.323910 4.700264 6.035588 35 H 4.926040 5.369092 6.841655 6.420034 7.126959 36 H 1.084759 2.125341 4.475127 3.907333 4.938954 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228562 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148673 6.475678 6.206988 7.351025 43 H 3.057452 4.072791 6.035226 6.085969 7.359036 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433720 2.452618 3.717733 32 H 11.926721 13.248401 13.644706 12.777365 11.402827 33 H 11.074518 12.194868 12.175684 11.024115 9.776392 34 H 6.941808 8.218922 8.687090 7.990364 6.669858 35 H 8.193588 9.052007 8.975160 8.017568 7.039268 36 H 6.269774 7.328691 7.303771 6.204578 4.915531 37 H 2.911850 4.247454 5.289309 5.314832 4.315988 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143846 1.082521 42 H 8.631293 9.739441 9.746825 8.640114 7.374310 43 H 8.484732 9.690216 9.914047 8.977455 7.663988 31 32 33 34 35 31 C 0.000000 32 H 15.055514 0.000000 33 H 13.462507 4.166214 0.000000 34 H 10.077558 5.610820 6.084708 0.000000 35 H 10.094239 8.033218 6.981906 4.187721 0.000000 36 H 8.617819 6.902243 4.883699 3.962515 5.180005 37 H 6.628636 9.736496 9.759990 5.033681 7.658881 38 H 4.579181 11.773219 11.295931 6.817643 8.522617 39 H 2.673493 14.053232 13.177065 8.986873 9.937867 40 H 2.673744 13.256430 11.197326 8.613257 8.210709 41 H 4.593721 10.783836 8.886279 6.289854 6.408579 42 H 11.049258 5.198523 2.576441 4.789095 6.246654 43 H 11.269267 4.796669 3.546159 4.769361 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633191 2.243273 0.000000 39 H 8.332282 4.693942 2.450941 0.000000 40 H 6.513228 6.336644 4.950816 4.297747 0.000000 41 H 4.096836 4.789742 4.289799 4.949459 2.475537 42 H 2.495794 7.477383 8.881630 10.716311 8.886660 43 H 3.193497 6.906278 8.548519 10.574648 9.391754 41 42 43 41 H 0.000000 42 H 6.535961 0.000000 43 H 7.008006 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200898 0.0637569 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3186742131 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000031 -0.000026 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2542 1397. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3307 1211. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001015 0.000000052 -0.000000490 2 9 0.000000582 0.000001915 -0.000000458 3 9 0.000001311 -0.000000135 0.000000648 4 8 -0.000000442 0.000000010 -0.000000247 5 1 -0.000000409 0.000000018 -0.000000182 6 7 0.000000886 -0.000000173 0.000000374 7 7 0.000000044 -0.000000113 0.000000065 8 7 0.000000344 -0.000000444 0.000000326 9 7 -0.000000292 -0.000000254 -0.000000028 10 7 -0.000000566 -0.000000607 -0.000000325 11 6 0.000000290 -0.000000050 0.000000217 12 6 0.000000948 -0.000000557 0.000000697 13 6 0.000000235 -0.000000694 0.000000404 14 6 -0.000000082 -0.000000323 0.000000050 15 6 0.000000586 0.000000379 0.000000107 16 6 0.000000317 0.000000900 -0.000000178 17 6 0.000000811 0.000001369 -0.000000196 18 6 0.000001339 0.000001263 0.000000124 19 6 0.000001514 0.000000763 0.000000382 20 6 0.000001149 0.000000307 0.000000377 21 6 0.000000158 -0.000000271 0.000000192 22 6 -0.000000369 -0.000000104 -0.000000080 23 6 -0.000001118 0.000000112 -0.000000570 24 6 -0.000000764 -0.000000085 -0.000000277 25 6 -0.000000697 -0.000000173 -0.000000237 26 6 -0.000001157 -0.000000058 -0.000000560 27 6 -0.000001158 -0.000000158 -0.000000451 28 6 -0.000000683 -0.000000401 -0.000000193 29 6 -0.000000183 -0.000000430 0.000000080 30 6 -0.000000222 -0.000000481 0.000000015 31 6 -0.000000700 -0.000000282 0.000000213 32 1 0.000000159 0.000000274 -0.000000048 33 1 0.000001236 -0.000000701 0.000000829 34 1 -0.000000109 0.000000952 -0.000000421 35 1 0.000001558 0.000001606 0.000000102 36 1 0.000000402 -0.000000566 0.000000397 37 1 -0.000001608 0.000000189 -0.000000796 38 1 -0.000001567 0.000000060 -0.000000731 39 1 -0.000001517 -0.000000075 -0.000000641 40 1 0.000000170 -0.000000609 0.000000322 41 1 0.000000126 -0.000000460 0.000000232 42 1 0.000000600 -0.000000892 0.000000614 43 1 -0.000000107 -0.000001074 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 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 0.000000267 RMS 0.000000032 Search for a local minimum. Step number 240 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -1.14D-11 DEPred=-5.65D-12 R= 2.01D+00 Trust test= 2.01D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00061 0.00214 0.00276 0.00388 0.00998 Eigenvalues --- 0.01211 0.01526 0.01581 0.01629 0.01824 Eigenvalues --- 0.01876 0.01967 0.01991 0.02050 0.02117 Eigenvalues --- 0.02140 0.02170 0.02189 0.02195 0.02218 Eigenvalues --- 0.02233 0.02240 0.02257 0.02310 0.02457 Eigenvalues --- 0.02464 0.02542 0.02592 0.02653 0.02885 Eigenvalues --- 0.03366 0.03876 0.04331 0.05364 0.05619 Eigenvalues --- 0.05812 0.05883 0.06642 0.06749 0.07516 Eigenvalues --- 0.07833 0.08641 0.09200 0.10195 0.12638 Eigenvalues --- 0.13152 0.14366 0.15844 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16054 0.16148 Eigenvalues --- 0.16812 0.17866 0.19866 0.20578 0.21290 Eigenvalues --- 0.22019 0.22540 0.22838 0.22915 0.24008 Eigenvalues --- 0.24291 0.24341 0.24490 0.24827 0.25006 Eigenvalues --- 0.25258 0.25922 0.26184 0.27402 0.28405 Eigenvalues --- 0.29562 0.29958 0.31402 0.32011 0.32522 Eigenvalues --- 0.33229 0.33885 0.34514 0.35047 0.35125 Eigenvalues --- 0.35313 0.35369 0.35433 0.35472 0.35489 Eigenvalues --- 0.35548 0.35668 0.35785 0.35865 0.35991 Eigenvalues --- 0.36041 0.36237 0.36942 0.40958 0.42561 Eigenvalues --- 0.42775 0.44073 0.44858 0.46066 0.46645 Eigenvalues --- 0.47007 0.48282 0.48539 0.49749 0.50037 Eigenvalues --- 0.51162 0.52084 0.52133 0.53267 0.54257 Eigenvalues --- 0.55045 0.56316 0.57284 0.59651 0.60730 Eigenvalues --- 0.65055 0.67868 1.42527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.68300298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58075 0.41925 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 -0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 -0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 -0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 -0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 -0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 -0.00000 0.00000 1.90778 A6 2.09494 0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 0.00000 0.00000 1.97106 A22 2.00552 0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 0.00000 -0.00000 -0.00000 1.94635 A29 2.08084 -0.00000 -0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 -0.00000 0.00000 0.00000 2.10299 A31 2.10047 0.00000 -0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 -0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 -0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 0.00000 -0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 -0.00000 -0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10876 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 -0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 -0.00000 -0.00000 -0.00000 3.13428 D18 -3.12967 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 0.00000 0.00000 -3.02773 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 0.00000 0.00001 0.00001 2.25164 D24 0.09528 0.00000 0.00000 0.00001 0.00001 0.09529 D25 -1.97489 0.00000 0.00000 0.00001 0.00001 -1.97488 D26 -0.00793 -0.00000 0.00000 -0.00000 0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 0.00000 0.00000 -3.12561 D28 0.00156 0.00000 -0.00000 0.00000 0.00000 0.00156 D29 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 -0.00000 0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92430 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 -0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00000 0.00001 2.45077 D42 -0.07443 0.00000 -0.00000 0.00001 0.00000 -0.07442 D43 0.10019 -0.00000 -0.00000 -0.00000 -0.00001 0.10018 D44 2.67303 0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36107 0.00000 -0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85491 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 -0.00000 -0.00000 -0.00000 -0.00000 0.30109 D49 -0.25974 -0.00000 -0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 -0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 0.00000 0.00000 0.00000 0.03502 D54 3.04466 -0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51651 0.00000 0.00000 0.00000 0.00000 -2.51650 D56 0.49313 0.00000 0.00000 0.00000 0.00000 0.49314 D57 1.19641 0.00000 0.00000 0.00000 0.00001 1.19642 D58 -2.07713 0.00000 0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31373 0.00000 -0.00000 0.00000 -0.00000 2.31373 D62 -0.03863 0.00000 -0.00000 0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25823 -0.00000 -0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09336 0.00000 0.00000 0.00003 0.00003 -0.09333 D76 3.02130 0.00000 0.00000 0.00002 0.00003 3.02133 D77 1.24511 0.00000 0.00000 0.00002 0.00003 1.24514 D78 -1.92341 0.00000 0.00000 0.00002 0.00003 -1.92338 D79 -2.68969 0.00000 0.00000 0.00002 0.00003 -2.68966 D80 0.42498 0.00000 0.00000 0.00002 0.00003 0.42501 D81 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D85 -3.13932 0.00000 0.00002 -0.00000 0.00002 -3.13930 D86 0.00227 0.00000 0.00002 0.00000 0.00002 0.00229 D87 0.00173 0.00000 0.00002 -0.00000 0.00002 0.00175 D88 -3.13987 0.00000 0.00002 0.00000 0.00002 -3.13985 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00051 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 -0.00000 0.00000 0.00021 D92 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 0.00000 -0.00000 0.00000 -0.00000 3.14099 D100 -0.00040 0.00000 -0.00000 0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D103 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000169 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.173568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728843 5.277930 7.316785 2 9 0 -1.125665 7.880323 3.771369 3 9 0 3.832370 9.717972 3.954478 4 8 0 3.138742 5.678177 4.877467 5 1 0 3.377162 5.429821 3.958306 6 7 0 5.322740 7.403087 0.970482 7 7 0 4.498322 5.999971 2.520855 8 7 0 4.998406 7.112425 3.111063 9 7 0 2.015986 7.547904 8.471431 10 7 0 -0.444555 9.372464 15.439502 11 6 0 4.713140 6.224588 1.238925 12 6 0 5.480127 7.934850 2.169660 13 6 0 4.933347 7.261392 4.555588 14 6 0 3.529276 6.988483 5.058572 15 6 0 2.380149 8.045002 4.919170 16 6 0 1.043547 7.521099 4.564355 17 6 0 0.089437 8.349171 4.105266 18 6 0 0.282145 9.779903 4.196182 19 6 0 1.557728 10.217355 4.183370 20 6 0 2.589044 9.396522 4.382474 21 6 0 3.037543 7.616461 6.290600 22 6 0 2.288291 6.928976 7.362205 23 6 0 1.086615 5.483348 8.893705 24 6 0 1.331605 6.744129 9.356561 25 6 0 0.942202 7.293464 10.668429 26 6 0 0.248451 6.521597 11.607199 27 6 0 -0.110353 7.050899 12.833839 28 6 0 0.222768 8.373316 13.143680 29 6 0 0.915613 9.154605 12.215033 30 6 0 1.269302 8.614594 10.990477 31 6 0 -0.146558 8.926233 14.413891 32 1 0 4.420062 5.514100 0.479339 33 1 0 5.925479 8.891631 2.398542 34 1 0 0.837034 6.467197 4.690623 35 1 0 -0.579587 10.399882 4.437289 36 1 0 3.644151 8.421696 6.691005 37 1 0 0.575983 4.668839 9.384839 38 1 0 -0.017362 5.494961 11.384274 39 1 0 -0.647577 6.444886 13.553970 40 1 0 1.173620 10.179476 12.455469 41 1 0 1.805899 9.213404 10.265672 42 1 0 5.276785 8.258762 4.810331 43 1 0 5.594745 6.525101 5.018727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243152 0.000000 3 F 5.953478 5.290803 0.000000 4 O 2.845748 4.925248 4.201544 0.000000 5 H 3.744250 5.129850 4.312246 0.981520 0.000000 6 N 7.596575 7.046606 4.060065 4.796843 4.075064 7 N 5.585006 6.060425 4.040087 2.739640 1.910062 8 N 5.634137 6.207247 2.976552 2.938639 2.485439 9 N 2.562897 5.663131 5.330225 4.203931 5.167918 10 N 9.352401 11.782857 12.260393 11.749228 12.726658 11 C 6.836853 6.576198 4.511509 4.002035 3.132335 12 C 6.901032 6.797422 3.013337 4.231652 3.727853 13 C 4.671956 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718796 3.692600 2.416279 2.485773 2.959133 16 C 3.616255 2.337382 3.602184 2.807889 3.191629 17 C 4.736457 1.344537 3.988220 4.126592 4.399243 18 C 5.665586 2.402249 3.558983 5.044647 5.344056 19 C 5.851964 3.582187 2.340037 4.856492 5.126546 20 C 5.129612 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873238 3.241228 2.400861 3.215016 22 C 1.743846 5.045221 4.666398 2.908898 3.875517 23 C 1.715031 6.072725 7.061668 4.514349 5.441289 24 C 2.543270 6.206729 6.654326 4.946137 5.920546 25 C 3.989323 7.224258 7.701197 6.400717 7.377530 26 C 4.705945 8.070598 9.034679 7.372545 8.335848 27 C 6.079799 9.156810 10.074790 8.703151 9.672939 28 C 6.767746 9.481641 9.963872 9.170439 10.148175 29 C 6.299427 8.779867 8.778474 8.418297 9.386521 30 C 4.984027 7.641371 7.569151 7.034646 8.002330 31 C 8.197326 10.738522 11.218647 10.596530 11.574142 32 H 7.351809 6.869612 5.485847 4.583910 3.632899 33 H 7.406733 7.254381 2.735851 4.923135 4.572845 34 H 3.017682 2.587304 4.481237 2.440353 2.839839 35 H 6.313061 2.662673 4.490376 6.026129 6.370777 36 H 3.734069 5.618586 3.033865 3.327350 4.060818 37 H 2.444776 6.687323 8.098556 5.282320 6.154101 38 H 4.431794 8.054477 9.373159 7.234161 8.165294 39 H 6.775813 9.898906 11.087527 9.497671 10.454934 40 H 7.123166 9.272885 8.919012 9.030477 9.980811 41 H 4.918316 7.248941 6.647732 6.580810 7.521120 42 H 5.268355 6.497233 2.224435 3.351889 3.512467 43 H 4.667086 6.968245 3.799080 2.601766 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630795 6.149635 0.000000 10 N 15.700086 14.237176 13.664699 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201550 14.603332 13 C 3.608974 2.433222 1.453643 4.891514 12.322258 14 C 4.483402 2.890712 2.442641 3.774997 11.368307 15 C 4.966189 3.797463 3.315754 3.605312 10.973536 16 C 5.589396 4.292458 4.233199 4.026362 11.131524 17 C 6.173282 5.240932 5.159066 4.839113 11.392857 18 C 6.439099 5.905147 5.525943 5.125015 11.274146 19 C 5.693687 5.403460 4.756963 5.071827 11.464009 20 C 4.805057 4.318279 3.555083 4.523864 11.465652 21 C 5.794075 4.354066 3.769415 2.409212 9.945399 22 C 7.091318 5.402403 5.044857 1.299078 8.870277 23 C 9.187361 7.247058 7.169026 2.303136 7.766413 24 C 9.310731 7.570253 7.251711 1.377638 6.860398 25 C 10.641960 8.983433 8.579006 2.458567 5.385952 26 C 11.818003 10.044657 9.751691 3.743064 4.826412 27 C 13.053037 11.344689 10.983423 4.878415 3.505829 28 C 13.233964 11.694338 11.182574 5.072164 2.591219 29 C 12.203709 10.805767 10.184398 4.219818 3.506383 30 C 10.876508 9.433840 8.845784 2.835659 4.827576 31 C 14.593096 13.098940 12.550477 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197468 33 H 2.149049 3.226985 2.129020 7.346408 14.521542 34 H 5.902279 4.281498 4.497593 4.105163 11.208098 35 H 7.472416 6.986924 6.609104 5.580777 11.050906 36 H 6.048108 4.897399 4.045267 2.565998 9.703488 37 H 10.040380 8.016916 8.055384 3.346183 7.734631 38 H 11.857685 9.960252 9.809186 4.102894 5.626935 39 H 13.960910 12.182276 11.890207 5.843237 3.488146 40 H 12.523117 11.279116 10.552427 4.848434 3.489157 41 H 10.101781 8.806673 8.111390 2.457098 5.644321 42 H 3.934302 3.309055 2.068598 4.953966 12.122432 43 H 4.151282 2.777997 2.083207 5.076889 12.376315 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722389 4.145094 2.695377 1.567214 0.000000 16 C 5.119115 5.058557 3.898469 2.589744 1.478807 17 C 5.840240 5.742628 4.984929 3.820047 2.449963 18 C 6.404636 5.876226 5.301486 4.368021 2.816774 19 C 5.879504 4.964884 4.502340 3.883117 2.436574 20 C 4.945185 3.923187 3.175611 2.672040 1.469110 21 C 5.501305 4.801014 2.594303 1.467668 1.580075 22 C 6.623489 6.177550 3.870907 2.617309 2.687447 23 C 8.502750 8.397951 6.064490 4.789599 4.902267 24 C 8.809126 8.383293 6.024072 4.833443 4.741535 25 C 10.211661 9.655735 7.300485 6.185180 5.973816 26 C 11.292598 10.882778 8.498280 7.339367 7.182940 27 C 12.585345 12.073092 9.696012 8.585195 8.356604 28 C 12.903630 12.176255 9.858055 8.844191 8.509092 29 C 11.978362 11.100996 8.854012 7.920748 7.523676 30 C 10.614374 9.797955 7.527561 6.552802 6.198322 31 C 14.300185 13.511611 11.214422 10.236631 9.864611 32 H 1.080583 3.137030 4.464561 4.892513 5.502619 33 H 3.150809 1.079886 2.880078 4.054568 4.431671 34 H 5.195890 5.483391 4.174777 2.766820 2.218763 35 H 7.461607 6.923775 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267812 9.315379 7.002115 5.728811 5.881811 38 H 11.217758 11.003843 8.617467 7.404306 7.351757 39 H 13.433025 13.014272 10.619994 9.482267 9.289094 40 H 12.408876 11.374630 9.222737 8.393190 7.925118 41 H 9.943201 8.982208 6.796789 5.918969 5.502728 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345948 1.333049 0.000000 21 C 2.639135 3.742176 4.081580 3.659907 2.647775 22 C 3.118967 4.178464 4.709152 4.631646 3.880468 23 C 4.785138 5.668901 6.416719 6.694775 6.158037 24 C 4.863321 5.629852 6.078389 6.235089 5.775628 25 C 6.109157 6.702001 6.964771 7.140308 6.829946 26 C 7.157711 7.722972 8.095732 8.395598 8.120358 27 C 8.362830 8.826857 9.067009 9.361600 9.176832 28 C 8.660529 9.039429 9.057579 9.244985 9.132630 29 C 7.824166 8.191435 8.068101 8.127076 8.012981 30 C 6.522403 6.990612 6.963826 6.999196 6.783718 31 C 10.020185 10.327460 10.262267 10.451562 10.408362 32 H 5.667121 6.319754 7.009591 6.635768 5.801750 33 H 5.513834 6.104634 5.988970 4.901062 3.914423 34 H 1.081342 2.107931 3.395055 3.852323 3.427163 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396282 4.401358 3.723679 2.718980 37 H 5.620593 6.454104 7.289135 7.668450 7.171266 38 H 7.193194 7.819327 8.373715 8.754138 8.428566 39 H 9.210391 9.666824 9.977722 10.339392 10.163868 40 H 8.327878 8.616922 8.316863 8.281099 8.233449 41 H 5.995839 6.453196 6.283428 6.169595 5.937918 42 H 4.304062 5.235826 5.257136 4.249771 2.949833 43 H 4.681011 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478224 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228453 32 H 6.332617 7.343035 9.050655 9.479272 10.912342 33 H 5.011421 6.459032 8.787384 8.609847 9.786634 34 H 2.953468 3.075180 4.323904 4.700241 6.035556 35 H 4.926036 5.369082 6.841650 6.420002 7.126905 36 H 1.084759 2.125342 4.475127 3.907337 4.938961 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457396 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475676 6.206993 7.351036 43 H 3.057451 4.072793 6.035224 6.085978 7.359053 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248399 13.644703 12.777361 11.402824 33 H 11.074523 12.194875 12.175695 11.024128 9.776404 34 H 6.941787 8.218894 8.687047 7.990312 6.669808 35 H 8.193555 9.051957 8.975075 8.017458 7.039170 36 H 6.269778 7.328696 7.303781 6.204591 4.915545 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631298 9.739449 9.746841 8.640137 7.374331 43 H 8.484741 9.690231 9.914075 8.977493 7.664022 31 32 33 34 35 31 C 0.000000 32 H 15.055511 0.000000 33 H 13.462520 4.166214 0.000000 34 H 10.077512 5.610828 6.084718 0.000000 35 H 10.094144 8.033227 6.981919 4.187721 0.000000 36 H 8.617830 6.902243 4.883701 3.962512 5.180001 37 H 6.628637 9.736496 9.759991 5.033677 7.658880 38 H 4.579181 11.773219 11.295933 6.817638 8.522614 39 H 2.673493 14.053231 13.177071 8.986851 9.937831 40 H 2.673744 13.256425 11.197343 8.613196 8.210574 41 H 4.593721 10.783831 8.886293 6.289796 6.408457 42 H 11.049278 5.198523 2.576441 4.789095 6.246651 43 H 11.269299 4.796670 3.546155 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633191 2.243273 0.000000 39 H 8.332286 4.693942 2.450941 0.000000 40 H 6.513244 6.336644 4.950816 4.297747 0.000000 41 H 4.096854 4.789742 4.289799 4.949459 2.475536 42 H 2.495792 7.477381 8.881628 10.716317 8.886689 43 H 3.193494 6.906274 8.548515 10.574658 9.391801 41 42 43 41 H 0.000000 42 H 6.535988 0.000000 43 H 7.008050 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200910 0.0637571 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3194099103 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000005 0.000002 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1763 1300. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2159. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1162 218. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 A.U. after 3 cycles NFock= 3 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 -0.000001012 0.000000216 -0.000000528 2 9 0.000000444 0.000001883 -0.000000534 3 9 0.000001606 -0.000000033 0.000000592 4 8 -0.000000468 -0.000000010 -0.000000155 5 1 -0.000000416 0.000000033 -0.000000252 6 7 0.000000829 -0.000000264 0.000000597 7 7 -0.000000020 -0.000000316 0.000000045 8 7 0.000000446 -0.000000382 0.000000461 9 7 -0.000000164 -0.000000255 -0.000000113 10 7 -0.000000585 -0.000000504 -0.000000047 11 6 0.000000413 0.000000097 0.000000047 12 6 0.000000897 -0.000000433 0.000000376 13 6 0.000000204 -0.000000729 0.000000456 14 6 0.000000051 -0.000000068 0.000000180 15 6 0.000000218 -0.000000022 0.000000106 16 6 0.000000445 0.000000930 -0.000000161 17 6 0.000001130 0.000001421 -0.000000082 18 6 0.000001173 0.000001206 0.000000125 19 6 0.000001314 0.000001066 0.000000294 20 6 0.000001121 -0.000000032 0.000000611 21 6 0.000000044 -0.000000287 0.000000141 22 6 -0.000000293 -0.000000122 -0.000000189 23 6 -0.000001237 0.000000022 -0.000000575 24 6 -0.000000744 -0.000000078 -0.000000218 25 6 -0.000000741 -0.000000189 -0.000000226 26 6 -0.000001211 -0.000000073 -0.000000512 27 6 -0.000001211 -0.000000264 -0.000000516 28 6 -0.000000615 -0.000000379 -0.000000247 29 6 -0.000000099 -0.000000434 0.000000032 30 6 -0.000000206 -0.000000377 0.000000059 31 6 -0.000000705 -0.000000374 0.000000004 32 1 0.000000177 0.000000254 0.000000012 33 1 0.000001239 -0.000000729 0.000000853 34 1 -0.000000095 0.000001105 -0.000000432 35 1 0.000001612 0.000001559 0.000000044 36 1 0.000000354 -0.000000579 0.000000361 37 1 -0.000001609 0.000000181 -0.000000775 38 1 -0.000001613 0.000000098 -0.000000746 39 1 -0.000001564 -0.000000054 -0.000000655 40 1 0.000000238 -0.000000628 0.000000358 41 1 0.000000172 -0.000000489 0.000000268 42 1 0.000000615 -0.000000898 0.000000608 43 1 -0.000000134 -0.000001071 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 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 0.000000361 RMS 0.000000081 Search for a local minimum. Step number 241 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 2.27D-11 DEPred=-1.17D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00061 0.00214 0.00276 0.00388 0.00998 Eigenvalues --- 0.01211 0.01526 0.01581 0.01629 0.01824 Eigenvalues --- 0.01876 0.01967 0.01991 0.02050 0.02117 Eigenvalues --- 0.02140 0.02170 0.02189 0.02195 0.02218 Eigenvalues --- 0.02233 0.02240 0.02257 0.02310 0.02457 Eigenvalues --- 0.02464 0.02542 0.02592 0.02653 0.02885 Eigenvalues --- 0.03366 0.03876 0.04331 0.05364 0.05619 Eigenvalues --- 0.05812 0.05883 0.06642 0.06749 0.07516 Eigenvalues --- 0.07833 0.08641 0.09200 0.10195 0.12638 Eigenvalues --- 0.13152 0.14366 0.15844 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16054 0.16148 Eigenvalues --- 0.16812 0.17866 0.19866 0.20578 0.21290 Eigenvalues --- 0.22019 0.22540 0.22838 0.22915 0.24008 Eigenvalues --- 0.24291 0.24341 0.24490 0.24827 0.25006 Eigenvalues --- 0.25258 0.25922 0.26184 0.27402 0.28405 Eigenvalues --- 0.29562 0.29958 0.31402 0.32011 0.32522 Eigenvalues --- 0.33229 0.33885 0.34514 0.35047 0.35125 Eigenvalues --- 0.35313 0.35369 0.35433 0.35472 0.35489 Eigenvalues --- 0.35548 0.35668 0.35785 0.35865 0.35991 Eigenvalues --- 0.36041 0.36237 0.36942 0.40958 0.42561 Eigenvalues --- 0.42775 0.44073 0.44858 0.46066 0.46645 Eigenvalues --- 0.47007 0.48282 0.48539 0.49749 0.50037 Eigenvalues --- 0.51162 0.52084 0.52133 0.53267 0.54257 Eigenvalues --- 0.55045 0.56316 0.57284 0.59651 0.60730 Eigenvalues --- 0.65055 0.67868 1.42527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.43425878D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18723 0.81277 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 0.00000 3.24094 R3 2.54081 0.00000 -0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 -0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 -0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 0.00000 0.00000 -0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 0.00000 -0.00000 2.86522 R19 2.05067 0.00000 -0.00000 0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 -0.00000 0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 0.00000 -0.00000 2.79454 R24 2.77622 0.00000 -0.00000 0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 -0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 -0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 -0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 -0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 0.00000 -0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 0.00000 -0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 0.00000 1.55358 A2 1.86981 0.00000 -0.00000 0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 -0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 0.00000 -0.00000 0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 0.00000 2.28035 A8 1.95493 0.00000 -0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 -0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 0.00000 2.21193 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 -0.00000 0.00000 -0.00000 0.00000 1.96128 A19 1.87404 0.00000 -0.00000 0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 -0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 0.00000 2.10799 A26 2.03223 0.00000 0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 -0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 -0.00000 0.00000 2.08083 A30 2.10299 -0.00000 -0.00000 0.00000 -0.00000 2.10299 A31 2.10047 0.00000 -0.00000 0.00000 -0.00000 2.10047 A32 2.08275 -0.00000 0.00000 -0.00000 0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 0.00000 2.03338 A38 2.06208 0.00000 -0.00000 0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 0.00000 -0.00000 2.13013 A41 2.05395 0.00000 -0.00000 0.00000 -0.00000 2.05395 A42 2.11432 -0.00000 -0.00000 -0.00000 -0.00000 2.11431 A43 2.10718 0.00000 0.00000 -0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 -0.00000 0.00000 2.14696 A47 1.93019 0.00000 -0.00000 0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 -0.00000 1.94048 A49 1.98895 0.00000 -0.00000 0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 -0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 0.00000 2.24904 A55 1.99339 -0.00000 0.00000 -0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.21214 0.00000 -0.00000 0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 0.00000 -0.00000 2.10877 A62 2.10150 0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 0.00000 2.07292 A64 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 0.00000 2.09387 A68 2.09394 0.00000 -0.00000 0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 0.00000 2.09538 A70 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 0.00000 -0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 -0.00000 0.00000 0.00934 D2 3.12548 0.00000 0.00000 -0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 0.00000 -0.00000 0.00000 3.13974 D5 -0.81310 -0.00000 -0.00000 0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 0.00000 -0.00000 1.73458 D7 2.95564 0.00000 -0.00000 0.00000 -0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 0.00000 -0.00000 -0.87137 D21 -3.02773 -0.00000 -0.00000 0.00000 -0.00000 -3.02773 D22 1.18529 -0.00000 -0.00000 0.00000 -0.00000 1.18529 D23 2.25164 -0.00000 -0.00001 0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 -0.00001 0.00000 -0.00000 0.09529 D25 -1.97488 -0.00000 -0.00001 0.00000 -0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 0.00000 0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 0.00000 1.14929 D31 -1.35164 -0.00000 0.00000 -0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 -0.00000 0.00000 -2.66014 D33 -3.01953 -0.00000 0.00000 -0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 -0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 0.00000 -0.92431 D37 2.85794 -0.00000 0.00000 -0.00000 0.00000 2.85795 D38 1.54945 -0.00000 0.00000 -0.00000 0.00000 1.54945 D39 -0.03863 0.00000 -0.00000 0.00000 -0.00000 -0.03863 D40 -2.56382 0.00000 -0.00000 0.00000 -0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 0.00000 -0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 0.00000 -0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 -0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 -0.00000 0.00000 -2.36107 D46 0.21177 -0.00000 0.00000 -0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 -0.00000 0.00000 -2.85492 D48 0.30109 0.00000 0.00000 -0.00000 0.00000 0.30109 D49 -0.25974 0.00000 0.00000 -0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 -0.00000 0.00000 2.31863 D52 -0.80855 0.00000 0.00000 -0.00000 0.00000 -0.80855 D53 0.03502 0.00000 -0.00000 0.00000 -0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 0.00000 -0.00000 3.04466 D55 -2.51650 -0.00000 -0.00000 0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 0.00000 -0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 0.00000 -0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 0.00000 -0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 0.00000 -0.00000 -2.56588 D61 2.31373 -0.00000 0.00000 -0.00000 -0.00000 2.31373 D62 -0.03863 -0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 0.00000 2.92332 D67 -2.84763 0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 0.00000 -0.00000 0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 0.00000 2.69314 D73 2.76420 -0.00000 0.00000 -0.00000 0.00000 2.76420 D74 -0.24084 0.00000 0.00000 -0.00000 0.00000 -0.24084 D75 -0.09333 -0.00000 -0.00002 0.00001 -0.00001 -0.09335 D76 3.02133 -0.00000 -0.00002 0.00001 -0.00001 3.02132 D77 1.24514 -0.00000 -0.00002 0.00001 -0.00001 1.24513 D78 -1.92338 -0.00000 -0.00002 0.00001 -0.00001 -1.92339 D79 -2.68966 -0.00000 -0.00002 0.00001 -0.00001 -2.68967 D80 0.42501 -0.00000 -0.00002 0.00001 -0.00001 0.42500 D81 0.00550 0.00000 0.00000 -0.00000 0.00000 0.00550 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 0.00000 -0.00000 3.14028 D84 -0.00079 0.00000 -0.00000 0.00000 -0.00000 -0.00079 D85 -3.13930 -0.00000 -0.00002 -0.00000 -0.00002 -3.13932 D86 0.00229 -0.00000 -0.00002 -0.00000 -0.00002 0.00227 D87 0.00175 -0.00000 -0.00002 -0.00000 -0.00002 0.00173 D88 -3.13985 -0.00000 -0.00002 -0.00000 -0.00002 -3.13987 D89 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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 0.000112 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.517079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728828 5.277938 7.316780 2 9 0 -1.125665 7.880300 3.771343 3 9 0 3.832360 9.717976 3.954479 4 8 0 3.138746 5.678179 4.877472 5 1 0 3.377171 5.429822 3.958312 6 7 0 5.322748 7.403090 0.970489 7 7 0 4.498334 5.999972 2.520864 8 7 0 4.998410 7.112431 3.111070 9 7 0 2.015981 7.547908 8.471431 10 7 0 -0.444525 9.372455 15.439518 11 6 0 4.713155 6.224587 1.238934 12 6 0 5.480129 7.934857 2.169666 13 6 0 4.933345 7.261402 4.555595 14 6 0 3.529273 6.988488 5.058574 15 6 0 2.380141 8.045001 4.919164 16 6 0 1.043545 7.521089 4.564344 17 6 0 0.089433 8.349155 4.105246 18 6 0 0.282132 9.779889 4.196158 19 6 0 1.557713 10.217347 4.183354 20 6 0 2.589032 9.396521 4.382467 21 6 0 3.037533 7.616467 6.290598 22 6 0 2.288281 6.928981 7.362203 23 6 0 1.086603 5.483355 8.893701 24 6 0 1.331599 6.744133 9.356560 25 6 0 0.942201 7.293467 10.668431 26 6 0 0.248427 6.521607 11.607191 27 6 0 -0.110369 7.050907 12.833835 28 6 0 0.222782 8.373313 13.143689 29 6 0 0.915649 9.154594 12.215051 30 6 0 1.269330 8.614586 10.990493 31 6 0 -0.146535 8.926227 14.413904 32 1 0 4.420083 5.514096 0.479348 33 1 0 5.925475 8.891640 2.398547 34 1 0 0.837036 6.467186 4.690613 35 1 0 -0.579605 10.399864 4.437258 36 1 0 3.644134 8.421707 6.691003 37 1 0 0.575969 4.668846 9.384836 38 1 0 -0.017411 5.494980 11.384255 39 1 0 -0.647610 6.444900 13.553958 40 1 0 1.173680 10.179457 12.455498 41 1 0 1.805944 9.213390 10.265695 42 1 0 5.276778 8.258775 4.810336 43 1 0 5.594744 6.525115 5.018738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243142 0.000000 3 F 5.953474 5.290803 0.000000 4 O 2.845749 4.925247 4.201544 0.000000 5 H 3.744250 5.129847 4.312247 0.981520 0.000000 6 N 7.596575 7.046598 4.060068 4.796843 4.075064 7 N 5.585008 6.060421 4.040090 2.739641 1.910062 8 N 5.634140 6.207244 2.976554 2.938639 2.485439 9 N 2.562897 5.663148 5.330224 4.203931 5.167917 10 N 9.352401 11.782902 12.260394 11.749227 12.726657 11 C 6.836854 6.576192 4.511513 4.002035 3.132336 12 C 6.901034 6.797416 3.013339 4.231652 3.727853 13 C 4.671960 6.140821 2.758308 2.414702 2.476512 14 C 3.356647 4.911288 2.959898 1.379209 1.913936 15 C 3.718791 3.692600 2.416279 2.485773 2.959133 16 C 3.616248 2.337382 3.602185 2.807888 3.191627 17 C 4.736448 1.344537 3.988221 4.126592 4.399241 18 C 5.665578 2.402249 3.558983 5.044646 5.344054 19 C 5.851958 3.582187 2.340037 4.856492 5.126546 20 C 5.129607 4.058494 1.353651 3.791211 4.066420 21 C 2.869578 4.873240 3.241226 2.400860 3.215016 22 C 1.743845 5.045226 4.666396 2.908898 3.875517 23 C 1.715031 6.072728 7.061665 4.514349 5.441290 24 C 2.543270 6.206744 6.654324 4.946137 5.920546 25 C 3.989323 7.224283 7.701196 6.400717 7.377530 26 C 4.705945 8.070606 9.034675 7.372546 8.335849 27 C 6.079799 9.156826 10.074787 8.703151 9.672939 28 C 6.767746 9.481678 9.963872 9.170438 10.148175 29 C 6.299427 8.779920 8.778477 8.418295 9.386520 30 C 4.984027 7.641420 7.569153 7.034645 8.002329 31 C 8.197326 10.738564 11.218647 10.596529 11.574141 32 H 7.351809 6.869605 5.485851 4.583911 3.632899 33 H 7.406734 7.254375 2.735851 4.923135 4.572845 34 H 3.017674 2.587304 4.481238 2.440352 2.839837 35 H 6.313052 2.662673 4.490376 6.026129 6.370775 36 H 3.734070 5.618587 3.033860 3.327350 4.060818 37 H 2.444776 6.687324 8.098554 5.282321 6.154102 38 H 4.431795 8.054464 9.373153 7.234163 8.165295 39 H 6.775813 9.898912 11.087523 9.497672 10.454935 40 H 7.123166 9.272952 8.919017 9.030474 9.980810 41 H 4.918316 7.249004 6.647738 6.580807 7.521118 42 H 5.268359 6.497232 2.224433 3.351889 3.512467 43 H 4.667094 6.968244 3.799080 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630794 6.149633 0.000000 10 N 15.700084 14.237174 13.664695 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201548 14.603328 13 C 3.608974 2.433222 1.453643 4.891510 12.322249 14 C 4.483402 2.890712 2.442641 3.774996 11.368305 15 C 4.966188 3.797464 3.315754 3.605317 10.973546 16 C 5.589392 4.292456 4.233198 4.026373 11.131546 17 C 6.173276 5.240929 5.159063 4.839127 11.392891 18 C 6.439094 5.905145 5.525941 5.125029 11.274181 19 C 5.693684 5.403460 4.756962 5.071836 11.464032 20 C 4.805056 4.318280 3.555083 4.523868 11.465663 21 C 5.794075 4.354066 3.769415 2.409212 9.945399 22 C 7.091317 5.402403 5.044857 1.299078 8.870277 23 C 9.187361 7.247059 7.169027 2.303136 7.766413 24 C 9.310730 7.570254 7.251710 1.377638 6.860398 25 C 10.641959 8.983433 8.579004 2.458567 5.385952 26 C 11.818002 10.044658 9.751691 3.743064 4.826412 27 C 13.053037 11.344689 10.983422 4.878415 3.505829 28 C 13.233963 11.694336 11.182570 5.072164 2.591219 29 C 12.203707 10.805764 10.184392 4.219818 3.506383 30 C 10.876506 9.433837 8.845779 2.835659 4.827576 31 C 14.593095 13.098938 12.550472 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590081 16.197470 33 H 2.149049 3.226985 2.129020 7.346405 14.521535 34 H 5.902275 4.281496 4.497591 4.105174 11.208119 35 H 7.472410 6.986922 6.609102 5.580794 11.050952 36 H 6.048108 4.897399 4.045267 2.565995 9.703483 37 H 10.040380 8.016917 8.055385 3.346183 7.734632 38 H 11.857685 9.960254 9.809189 4.102894 5.626936 39 H 13.960910 12.182277 11.890208 5.843237 3.488146 40 H 12.523115 11.279112 10.552418 4.848434 3.489157 41 H 10.101779 8.806669 8.111382 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953963 12.122422 43 H 4.151282 2.777996 2.083207 5.076883 12.376299 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722389 4.145093 2.695377 1.567214 0.000000 16 C 5.119112 5.058554 3.898469 2.589744 1.478807 17 C 5.840235 5.742623 4.984928 3.820046 2.449963 18 C 6.404632 5.876222 5.301486 4.368021 2.816774 19 C 5.879503 4.964881 4.502340 3.883117 2.436574 20 C 4.945185 3.923186 3.175611 2.672040 1.469110 21 C 5.501305 4.801013 2.594304 1.467668 1.580075 22 C 6.623489 6.177549 3.870906 2.617309 2.687448 23 C 8.502751 8.397951 6.064491 4.789600 4.902267 24 C 8.809127 8.383291 6.024070 4.833443 4.741538 25 C 10.211661 9.655733 7.300481 6.185180 5.973821 26 C 11.292598 10.882778 8.498280 7.339367 7.182940 27 C 12.585345 12.073091 9.696010 8.585194 8.356606 28 C 12.903630 12.176252 9.858048 8.844190 8.509100 29 C 11.978362 11.100991 8.854001 7.920746 7.523689 30 C 10.614373 9.797951 7.527551 6.552800 6.198335 31 C 14.300185 13.511607 11.214414 10.236630 9.864620 32 H 1.080583 3.137030 4.464561 4.892513 5.502618 33 H 3.150809 1.079886 2.880078 4.054567 4.431670 34 H 5.195887 5.483388 4.174776 2.766820 2.218762 35 H 7.461603 6.923771 6.344805 5.376467 3.812834 36 H 5.974546 4.904119 2.751061 2.175347 2.208846 37 H 9.267813 9.315379 7.002117 5.728812 5.881809 38 H 11.217759 11.003844 8.617472 7.404307 7.351752 39 H 13.433025 13.014271 10.619994 9.482267 9.289094 40 H 12.408875 11.374624 9.222722 8.393187 7.925136 41 H 9.943200 8.982202 6.796774 5.918966 5.502747 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639136 3.742177 4.081581 3.659908 2.647774 22 C 3.118970 4.178468 4.709155 4.631648 3.880468 23 C 4.785139 5.668903 6.416719 6.694775 6.158035 24 C 4.863330 5.629864 6.078399 6.235095 5.775630 25 C 6.109170 6.702021 6.964790 7.140319 6.829951 26 C 7.157714 7.722977 8.095736 8.395599 8.120357 27 C 8.362838 8.826869 9.067020 9.361606 9.176834 28 C 8.660548 9.039458 9.057608 9.245004 9.132639 29 C 7.824194 8.191477 8.068146 8.127107 8.012997 30 C 6.522430 6.990653 6.963869 6.999225 6.783733 31 C 10.020206 10.327493 10.262301 10.451584 10.408373 32 H 5.667118 6.319749 7.009587 6.635766 5.801750 33 H 5.513830 6.104629 5.988965 4.901058 3.914421 34 H 1.081342 2.107930 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478054 4.396283 4.401360 3.723679 2.718978 37 H 5.620593 6.454104 7.289134 7.668449 7.171264 38 H 7.193186 7.819315 8.373703 8.754127 8.428558 39 H 9.210393 9.666828 9.977724 10.339392 10.163866 40 H 8.327915 8.616977 8.316922 8.281140 8.233471 41 H 5.995877 6.453250 6.283486 6.169637 5.937940 42 H 4.304062 5.235826 5.257137 4.249771 2.949833 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332617 7.343035 9.050656 9.479273 10.912343 33 H 5.011420 6.459031 8.787384 8.609845 9.786631 34 H 2.953469 3.075184 4.323905 4.700250 6.035570 35 H 4.926038 5.369087 6.841651 6.420015 7.126928 36 H 1.084759 2.125342 4.475127 3.907336 4.938958 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206991 7.351031 43 H 3.057451 4.072792 6.035226 6.085974 7.359046 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926721 13.248400 13.644705 12.777363 11.402826 33 H 11.074522 12.194873 12.175690 11.024121 9.776398 34 H 6.941791 8.218902 8.687066 7.990338 6.669834 35 H 8.193561 9.051972 8.975113 8.017515 7.039223 36 H 6.269777 7.328695 7.303776 6.204584 4.915537 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631298 9.739447 9.746833 8.640124 7.374319 43 H 8.484741 9.690228 9.914063 8.977473 7.664004 31 32 33 34 35 31 C 0.000000 32 H 15.055513 0.000000 33 H 13.462514 4.166214 0.000000 34 H 10.077533 5.610825 6.084714 0.000000 35 H 10.094187 8.033222 6.981915 4.187721 0.000000 36 H 8.617825 6.902242 4.883700 3.962513 5.180004 37 H 6.628637 9.736497 9.759991 5.033678 7.658880 38 H 4.579181 11.773219 11.295934 6.817631 8.522600 39 H 2.673493 14.053232 13.177070 8.986854 9.937835 40 H 2.673744 13.256428 11.197333 8.613229 8.210649 41 H 4.593721 10.783834 8.886285 6.289829 6.408529 42 H 11.049268 5.198523 2.576441 4.789095 6.246652 43 H 11.269284 4.796670 3.546156 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633193 2.243273 0.000000 39 H 8.332286 4.693942 2.450941 0.000000 40 H 6.513235 6.336644 4.950816 4.297747 0.000000 41 H 4.096843 4.789742 4.289799 4.949459 2.475537 42 H 2.495793 7.477382 8.881633 10.716317 8.886672 43 H 3.193495 6.906276 8.548524 10.574659 9.391774 41 42 43 41 H 0.000000 42 H 6.535971 0.000000 43 H 7.008023 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200904 0.0637570 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3190756294 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= 0.000006 -0.000008 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1766 1227. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001017 0.000000077 -0.000000491 2 9 0.000000682 0.000001959 -0.000000439 3 9 0.000001213 -0.000000195 0.000000701 4 8 -0.000000474 -0.000000053 -0.000000226 5 1 -0.000000436 0.000000051 -0.000000188 6 7 0.000000864 -0.000000199 0.000000433 7 7 0.000000050 -0.000000101 0.000000082 8 7 0.000000393 -0.000000487 0.000000336 9 7 -0.000000304 -0.000000205 -0.000000016 10 7 -0.000000615 -0.000000521 -0.000000135 11 6 0.000000317 -0.000000017 0.000000175 12 6 0.000000898 -0.000000511 0.000000638 13 6 0.000000251 -0.000000695 0.000000360 14 6 0.000000066 -0.000000252 0.000000102 15 6 0.000000604 0.000000406 0.000000104 16 6 0.000000328 0.000000878 -0.000000197 17 6 0.000000584 0.000001375 -0.000000229 18 6 0.000001359 0.000001285 0.000000102 19 6 0.000001636 0.000000661 0.000000428 20 6 0.000001190 0.000000398 0.000000311 21 6 0.000000124 -0.000000251 0.000000188 22 6 -0.000000341 -0.000000144 -0.000000099 23 6 -0.000001176 0.000000098 -0.000000558 24 6 -0.000000724 -0.000000132 -0.000000294 25 6 -0.000000716 -0.000000189 -0.000000247 26 6 -0.000001149 -0.000000080 -0.000000510 27 6 -0.000001163 -0.000000212 -0.000000467 28 6 -0.000000658 -0.000000381 -0.000000209 29 6 -0.000000185 -0.000000425 0.000000048 30 6 -0.000000240 -0.000000404 0.000000030 31 6 -0.000000662 -0.000000376 0.000000017 32 1 0.000000153 0.000000260 -0.000000038 33 1 0.000001258 -0.000000711 0.000000835 34 1 -0.000000123 0.000000898 -0.000000416 35 1 0.000001530 0.000001601 0.000000104 36 1 0.000000370 -0.000000566 0.000000385 37 1 -0.000001585 0.000000203 -0.000000799 38 1 -0.000001553 0.000000069 -0.000000720 39 1 -0.000001515 -0.000000071 -0.000000642 40 1 0.000000172 -0.000000607 0.000000325 41 1 0.000000130 -0.000000470 0.000000246 42 1 0.000000607 -0.000000896 0.000000619 43 1 -0.000000142 -0.000001066 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001959 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 0.000000034 Search for a local minimum. Step number 242 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -2.73D-11 DEPred=-3.52D-11 R= 7.76D-01 Trust test= 7.76D-01 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00061 0.00214 0.00276 0.00388 0.00998 Eigenvalues --- 0.01211 0.01526 0.01581 0.01629 0.01824 Eigenvalues --- 0.01876 0.01967 0.01991 0.02050 0.02117 Eigenvalues --- 0.02140 0.02170 0.02189 0.02195 0.02218 Eigenvalues --- 0.02233 0.02240 0.02257 0.02310 0.02457 Eigenvalues --- 0.02464 0.02542 0.02592 0.02653 0.02885 Eigenvalues --- 0.03366 0.03876 0.04331 0.05364 0.05619 Eigenvalues --- 0.05812 0.05883 0.06642 0.06749 0.07516 Eigenvalues --- 0.07833 0.08641 0.09200 0.10195 0.12638 Eigenvalues --- 0.13152 0.14366 0.15844 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16054 0.16148 Eigenvalues --- 0.16812 0.17866 0.19866 0.20578 0.21290 Eigenvalues --- 0.22019 0.22540 0.22838 0.22915 0.24008 Eigenvalues --- 0.24291 0.24341 0.24490 0.24827 0.25006 Eigenvalues --- 0.25258 0.25922 0.26184 0.27402 0.28405 Eigenvalues --- 0.29562 0.29958 0.31402 0.32011 0.32522 Eigenvalues --- 0.33229 0.33885 0.34514 0.35047 0.35125 Eigenvalues --- 0.35313 0.35369 0.35433 0.35472 0.35489 Eigenvalues --- 0.35548 0.35668 0.35785 0.35865 0.35991 Eigenvalues --- 0.36041 0.36237 0.36942 0.40958 0.42561 Eigenvalues --- 0.42775 0.44073 0.44858 0.46066 0.46645 Eigenvalues --- 0.47007 0.48282 0.48539 0.49749 0.50037 Eigenvalues --- 0.51162 0.52084 0.52133 0.53267 0.54257 Eigenvalues --- 0.55045 0.56316 0.57284 0.59651 0.60730 Eigenvalues --- 0.65055 0.67868 1.42527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.54682202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70607 0.29393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 -0.00000 -0.00000 0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 -0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 0.00000 0.00000 -0.00000 0.00000 2.49671 R9 2.56055 -0.00000 -0.00000 0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 -0.00000 0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 -0.00000 0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 -0.00000 0.00000 -0.00000 2.45490 R14 2.60336 0.00000 -0.00000 0.00000 0.00000 2.60336 R15 2.18736 -0.00000 -0.00000 -0.00000 -0.00000 2.18736 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 2.86522 -0.00000 0.00000 -0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 -0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 -0.00000 0.00000 -0.00000 2.96161 R22 2.77349 0.00000 0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 0.00000 0.00000 -0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 0.00000 -0.00000 0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R31 2.51910 -0.00000 -0.00000 0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 0.00000 0.00000 2.57989 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 2.64451 -0.00000 -0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 -0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 -0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 -0.00000 0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 -0.00000 0.00000 1.79611 A5 1.90778 0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 -0.00000 0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 -0.00000 0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 -0.00000 0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 -0.00000 0.00000 2.12588 A12 1.92612 -0.00000 0.00000 -0.00000 0.00000 1.92612 A13 2.21193 -0.00000 -0.00000 0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 -0.00000 0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 -0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 0.00000 -0.00000 0.00000 1.87404 A20 1.90523 -0.00000 -0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 0.00000 -0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 -0.00000 0.00000 2.00629 A24 2.12722 -0.00000 -0.00000 0.00000 -0.00000 2.12722 A25 2.10799 0.00000 -0.00000 0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 -0.00000 0.00000 2.15126 A28 1.94635 0.00000 -0.00000 0.00000 0.00000 1.94635 A29 2.08083 -0.00000 -0.00000 0.00000 -0.00000 2.08083 A30 2.10299 0.00000 0.00000 -0.00000 0.00000 2.10299 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 -0.00000 0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 -0.00000 0.00000 2.09987 A34 2.10770 0.00000 0.00000 -0.00000 0.00000 2.10770 A35 2.07249 0.00000 0.00000 -0.00000 0.00000 2.07249 A36 2.08667 -0.00000 -0.00000 0.00000 -0.00000 2.08667 A37 2.03338 0.00000 -0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 0.00000 -0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 0.00000 0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 0.00000 -0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 -0.00000 0.00000 2.11431 A43 2.10718 0.00000 -0.00000 0.00000 -0.00000 2.10718 A44 2.18920 -0.00000 -0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 0.00000 -0.00000 0.00000 -0.00000 2.14696 A47 1.93019 -0.00000 0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 -0.00000 0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 -0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 -0.00000 0.00000 1.93387 A53 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 -0.00000 0.00000 -0.00000 2.24904 A55 1.99339 0.00000 -0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 -0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 -0.00000 0.00000 2.08862 A60 2.07429 0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 -0.00000 0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 -0.00000 0.00000 2.09394 A69 2.09538 0.00000 -0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 -0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 -0.00000 0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 -0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 -0.00000 -0.00000 0.00000 -0.00000 3.12548 D3 -0.00799 0.00000 0.00000 -0.00000 0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D5 -0.81310 0.00000 0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 -0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 0.00000 -0.00000 0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 -0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 0.00000 0.00000 -3.02773 D22 1.18529 0.00000 0.00000 0.00000 0.00000 1.18529 D23 2.25164 0.00000 0.00000 0.00000 0.00000 2.25164 D24 0.09529 0.00000 0.00000 0.00000 0.00000 0.09529 D25 -1.97488 0.00000 0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12562 D28 0.00156 0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D30 1.14929 0.00000 -0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 0.00000 -0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 -0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 0.00000 0.00000 0.76272 D35 -0.54578 0.00000 -0.00000 0.00000 0.00000 -0.54578 D36 -0.92431 0.00000 -0.00000 0.00000 0.00000 -0.92431 D37 2.85795 0.00000 -0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 -0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 0.00000 -0.00000 0.00000 -0.03863 D40 -2.56382 -0.00000 0.00000 -0.00000 0.00000 -2.56382 D41 2.45077 -0.00000 0.00000 -0.00000 0.00000 2.45077 D42 -0.07442 -0.00000 0.00000 -0.00000 0.00000 -0.07442 D43 0.10018 0.00000 -0.00000 0.00000 -0.00000 0.10018 D44 2.67303 0.00000 -0.00000 0.00000 0.00000 2.67303 D45 -2.36107 0.00000 -0.00000 0.00000 -0.00000 -2.36108 D46 0.21177 0.00000 -0.00000 0.00000 0.00000 0.21177 D47 -2.85492 -0.00000 -0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 -0.00000 -0.00000 0.00000 -0.00000 0.30109 D49 -0.25974 -0.00000 -0.00000 0.00000 -0.00000 -0.25974 D50 2.89626 0.00000 -0.00000 0.00000 0.00000 2.89626 D51 2.31863 -0.00000 -0.00000 0.00000 -0.00000 2.31863 D52 -0.80855 -0.00000 -0.00000 0.00000 -0.00000 -0.80855 D53 0.03502 0.00000 0.00000 -0.00000 0.00000 0.03502 D54 3.04466 0.00000 0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 0.00000 -0.00000 0.00000 -2.51650 D56 0.49314 0.00000 0.00000 -0.00000 0.00000 0.49314 D57 1.19642 0.00000 0.00000 -0.00000 0.00000 1.19642 D58 -2.07713 0.00000 0.00000 -0.00000 0.00000 -2.07713 D59 -0.21352 0.00000 0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 0.00000 0.00000 0.00000 0.00000 -2.56588 D61 2.31373 0.00000 0.00000 0.00000 0.00000 2.31373 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 -0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 -0.00000 -0.00000 0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 -0.00000 0.00000 -0.00000 2.69314 D73 2.76420 0.00000 -0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 -0.00000 0.00000 -0.00000 -0.24084 D75 -0.09335 0.00000 0.00000 -0.00000 0.00000 -0.09334 D76 3.02132 0.00000 0.00000 -0.00000 0.00000 3.02132 D77 1.24513 0.00000 0.00000 -0.00000 0.00000 1.24513 D78 -1.92339 0.00000 0.00000 -0.00000 0.00000 -1.92339 D79 -2.68967 0.00000 0.00000 -0.00000 0.00000 -2.68967 D80 0.42500 0.00000 0.00000 -0.00000 0.00000 0.42500 D81 0.00550 -0.00000 -0.00000 0.00000 0.00000 0.00550 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D84 -0.00079 -0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13932 0.00000 0.00001 -0.00000 0.00001 -3.13931 D86 0.00227 0.00000 0.00001 0.00000 0.00001 0.00228 D87 0.00173 0.00000 0.00001 0.00000 0.00001 0.00174 D88 -3.13987 0.00000 0.00001 0.00000 0.00001 -3.13986 D89 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D90 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D91 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14099 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D105 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 -0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 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 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.224140D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728831 5.277936 7.316781 2 9 0 -1.125665 7.880306 3.771350 3 9 0 3.832363 9.717975 3.954479 4 8 0 3.138745 5.678178 4.877471 5 1 0 3.377168 5.429822 3.958311 6 7 0 5.322746 7.403090 0.970487 7 7 0 4.498330 5.999972 2.520861 8 7 0 4.998408 7.112429 3.111068 9 7 0 2.015982 7.547907 8.471431 10 7 0 -0.444534 9.372458 15.439514 11 6 0 4.713150 6.224588 1.238931 12 6 0 5.480129 7.934855 2.169665 13 6 0 4.933345 7.261399 4.555593 14 6 0 3.529274 6.988486 5.058574 15 6 0 2.380143 8.045001 4.919166 16 6 0 1.043545 7.521092 4.564347 17 6 0 0.089434 8.349159 4.105251 18 6 0 0.282136 9.779893 4.196164 19 6 0 1.557717 10.217350 4.183358 20 6 0 2.589035 9.396521 4.382469 21 6 0 3.037535 7.616465 6.290599 22 6 0 2.288283 6.928980 7.362203 23 6 0 1.086606 5.483353 8.893702 24 6 0 1.331601 6.744132 9.356561 25 6 0 0.942201 7.293466 10.668430 26 6 0 0.248435 6.521604 11.607193 27 6 0 -0.110364 7.050904 12.833836 28 6 0 0.222778 8.373314 13.143686 29 6 0 0.915639 9.154597 12.215046 30 6 0 1.269322 8.614588 10.990488 31 6 0 -0.146542 8.926228 14.413900 32 1 0 4.420076 5.514097 0.479346 33 1 0 5.925477 8.891637 2.398547 34 1 0 0.837035 6.467189 4.690616 35 1 0 -0.579600 10.399869 4.437266 36 1 0 3.644138 8.421704 6.691003 37 1 0 0.575973 4.668844 9.384837 38 1 0 -0.017396 5.494974 11.384260 39 1 0 -0.647600 6.444896 13.553962 40 1 0 1.173663 10.179462 12.455490 41 1 0 1.805932 9.213394 10.265689 42 1 0 5.276780 8.258771 4.810335 43 1 0 5.594744 6.525111 5.018735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243145 0.000000 3 F 5.953475 5.290804 0.000000 4 O 2.845749 4.925248 4.201544 0.000000 5 H 3.744250 5.129848 4.312247 0.981520 0.000000 6 N 7.596575 7.046600 4.060067 4.796843 4.075064 7 N 5.585007 6.060421 4.040088 2.739641 1.910062 8 N 5.634139 6.207245 2.976554 2.938639 2.485439 9 N 2.562897 5.663144 5.330224 4.203931 5.167917 10 N 9.352401 11.782891 12.260393 11.749227 12.726658 11 C 6.836854 6.576193 4.511512 4.002035 3.132336 12 C 6.901033 6.797418 3.013339 4.231653 3.727854 13 C 4.671959 6.140822 2.758308 2.414702 2.476512 14 C 3.356647 4.911288 2.959898 1.379209 1.913936 15 C 3.718792 3.692600 2.416279 2.485773 2.959133 16 C 3.616250 2.337382 3.602185 2.807888 3.191627 17 C 4.736450 1.344537 3.988221 4.126592 4.399241 18 C 5.665580 2.402249 3.558983 5.044646 5.344054 19 C 5.851960 3.582187 2.340037 4.856492 5.126546 20 C 5.129608 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873240 3.241226 2.400860 3.215016 22 C 1.743845 5.045225 4.666396 2.908898 3.875517 23 C 1.715031 6.072728 7.061666 4.514349 5.441289 24 C 2.543270 6.206740 6.654325 4.946137 5.920546 25 C 3.989323 7.224277 7.701196 6.400717 7.377530 26 C 4.705945 8.070605 9.034675 7.372545 8.335848 27 C 6.079799 9.156823 10.074787 8.703151 9.672939 28 C 6.767746 9.481669 9.963872 9.170438 10.148175 29 C 6.299427 8.779906 8.778476 8.418296 9.386520 30 C 4.984027 7.641407 7.569152 7.034645 8.002330 31 C 8.197327 10.738553 11.218647 10.596529 11.574141 32 H 7.351809 6.869606 5.485849 4.583911 3.632899 33 H 7.406734 7.254377 2.735852 4.923135 4.572845 34 H 3.017676 2.587304 4.481237 2.440352 2.839837 35 H 6.313055 2.662673 4.490376 6.026129 6.370775 36 H 3.734070 5.618587 3.033861 3.327350 4.060818 37 H 2.444776 6.687324 8.098554 5.282320 6.154102 38 H 4.431794 8.054469 9.373154 7.234162 8.165295 39 H 6.775813 9.898911 11.087524 9.497671 10.454934 40 H 7.123166 9.272935 8.919016 9.030475 9.980810 41 H 4.918316 7.248987 6.647736 6.580808 7.521118 42 H 5.268357 6.497232 2.224434 3.351889 3.512467 43 H 4.667092 6.968244 3.799080 2.601765 2.691060 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354985 0.000000 9 N 8.198769 6.630794 6.149634 0.000000 10 N 15.700085 14.237175 13.664696 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432671 12 C 1.321201 2.197963 1.339657 7.201548 14.603329 13 C 3.608974 2.433222 1.453643 4.891511 12.322252 14 C 4.483402 2.890712 2.442641 3.774996 11.368306 15 C 4.966188 3.797463 3.315753 3.605316 10.973544 16 C 5.589393 4.292456 4.233198 4.026371 11.131541 17 C 6.173277 5.240929 5.159063 4.839124 11.392882 18 C 6.439094 5.905145 5.525941 5.125026 11.274173 19 C 5.693684 5.403459 4.756962 5.071834 11.464027 20 C 4.805056 4.318279 3.555083 4.523867 11.465660 21 C 5.794075 4.354066 3.769415 2.409212 9.945399 22 C 7.091317 5.402403 5.044857 1.299078 8.870277 23 C 9.187361 7.247059 7.169027 2.303136 7.766413 24 C 9.310730 7.570253 7.251710 1.377638 6.860399 25 C 10.641959 8.983433 8.579004 2.458567 5.385952 26 C 11.818002 10.044657 9.751690 3.743064 4.826412 27 C 13.053037 11.344689 10.983422 4.878415 3.505829 28 C 13.233963 11.694336 11.182571 5.072164 2.591219 29 C 12.203708 10.805765 10.184393 4.219818 3.506383 30 C 10.876507 9.433838 8.845780 2.835659 4.827577 31 C 14.593095 13.098938 12.550474 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197469 33 H 2.149049 3.226985 2.129020 7.346406 14.521537 34 H 5.902276 4.281496 4.497592 4.105171 11.208114 35 H 7.472411 6.986921 6.609102 5.580791 11.050941 36 H 6.048108 4.897399 4.045267 2.565996 9.703484 37 H 10.040380 8.016916 8.055384 3.346183 7.734632 38 H 11.857685 9.960253 9.809188 4.102894 5.626936 39 H 13.960910 12.182277 11.890208 5.843238 3.488146 40 H 12.523116 11.279113 10.552421 4.848434 3.489157 41 H 10.101780 8.806670 8.111384 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953963 12.122425 43 H 4.151282 2.777997 2.083207 5.076885 12.376304 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722388 4.145093 2.695377 1.567214 0.000000 16 C 5.119112 5.058555 3.898469 2.589744 1.478807 17 C 5.840235 5.742624 4.984928 3.820047 2.449963 18 C 6.404632 5.876223 5.301486 4.368021 2.816774 19 C 5.879502 4.964882 4.502340 3.883117 2.436574 20 C 4.945185 3.923186 3.175611 2.672040 1.469110 21 C 5.501304 4.801014 2.594304 1.467668 1.580075 22 C 6.623489 6.177550 3.870906 2.617309 2.687448 23 C 8.502751 8.397951 6.064490 4.789599 4.902267 24 C 8.809126 8.383292 6.024070 4.833442 4.741537 25 C 10.211661 9.655733 7.300482 6.185180 5.973820 26 C 11.292598 10.882778 8.498279 7.339367 7.182941 27 C 12.585345 12.073091 9.696010 8.585194 8.356606 28 C 12.903630 12.176253 9.858050 8.844190 8.509098 29 C 11.978361 11.100992 8.854004 7.920746 7.523686 30 C 10.614373 9.797952 7.527554 6.552801 6.198331 31 C 14.300184 13.511608 11.214416 10.236630 9.864618 32 H 1.080583 3.137030 4.464561 4.892513 5.502618 33 H 3.150809 1.079886 2.880078 4.054567 4.431671 34 H 5.195888 5.483389 4.174776 2.766820 2.218762 35 H 7.461603 6.923772 6.344805 5.376467 3.812834 36 H 5.974546 4.904119 2.751062 2.175347 2.208846 37 H 9.267813 9.315379 7.002116 5.728811 5.881810 38 H 11.217758 11.003843 8.617470 7.404306 7.351753 39 H 13.433025 13.014271 10.619994 9.482267 9.289094 40 H 12.408875 11.374626 9.222726 8.393187 7.925131 41 H 9.943200 8.982204 6.796778 5.918967 5.502742 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180836 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639136 3.742176 4.081581 3.659908 2.647774 22 C 3.118969 4.178467 4.709154 4.631648 3.880467 23 C 4.785139 5.668903 6.416719 6.694775 6.158036 24 C 4.863328 5.629861 6.078397 6.235094 5.775630 25 C 6.109167 6.702016 6.964785 7.140317 6.829950 26 C 7.157714 7.722977 8.095736 8.395600 8.120357 27 C 8.362837 8.826867 9.067018 9.361605 9.176834 28 C 8.660543 9.039451 9.057601 9.245000 9.132637 29 C 7.824187 8.191466 8.068134 8.127099 8.012993 30 C 6.522423 6.990642 6.963858 6.999217 6.783729 31 C 10.020201 10.327485 10.262292 10.451579 10.408371 32 H 5.667118 6.319749 7.009586 6.635766 5.801749 33 H 5.513831 6.104631 5.988967 4.901059 3.914422 34 H 1.081342 2.107930 3.395055 3.852323 3.427162 35 H 3.307281 2.182487 1.088617 2.160071 3.324148 36 H 3.478053 4.396283 4.401359 3.723679 2.718978 37 H 5.620593 6.454104 7.289135 7.668450 7.171265 38 H 7.193189 7.819319 8.373707 8.754131 8.428561 39 H 9.210393 9.666828 9.977725 10.339393 10.163867 40 H 8.327905 8.616962 8.316907 8.281129 8.233465 41 H 5.995867 6.453236 6.283471 6.169626 5.937934 42 H 4.304063 5.235826 5.257137 4.249771 2.949833 43 H 4.681010 5.871120 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507611 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228454 32 H 6.332616 7.343035 9.050655 9.479273 10.912342 33 H 5.011421 6.459031 8.787384 8.609845 9.786632 34 H 2.953469 3.075183 4.323905 4.700248 6.035566 35 H 4.926037 5.369086 6.841651 6.420013 7.126923 36 H 1.084759 2.125342 4.475127 3.907336 4.938958 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206991 7.351032 43 H 3.057451 4.072792 6.035225 6.085975 7.359048 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248400 13.644704 12.777362 11.402825 33 H 11.074522 12.194873 12.175691 11.024123 9.776400 34 H 6.941791 8.218901 8.687061 7.990331 6.669827 35 H 8.193561 9.051969 8.975104 8.017501 7.039209 36 H 6.269777 7.328695 7.303777 6.204586 4.915539 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631297 9.739447 9.746835 8.640128 7.374322 43 H 8.484741 9.690228 9.914066 8.977478 7.664009 31 32 33 34 35 31 C 0.000000 32 H 15.055512 0.000000 33 H 13.462516 4.166214 0.000000 34 H 10.077528 5.610825 6.084716 0.000000 35 H 10.094177 8.033222 6.981916 4.187721 0.000000 36 H 8.617827 6.902242 4.883700 3.962513 5.180003 37 H 6.628637 9.736496 9.759991 5.033678 7.658881 38 H 4.579181 11.773219 11.295933 6.817634 8.522605 39 H 2.673493 14.053231 13.177070 8.986854 9.937836 40 H 2.673744 13.256427 11.197336 8.613220 8.210629 41 H 4.593721 10.783833 8.886287 6.289820 6.408510 42 H 11.049271 5.198523 2.576441 4.789095 6.246652 43 H 11.269288 4.796670 3.546156 4.769362 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633192 2.243273 0.000000 39 H 8.332286 4.693942 2.450941 0.000000 40 H 6.513238 6.336644 4.950816 4.297747 0.000000 41 H 4.096846 4.789742 4.289799 4.949459 2.475537 42 H 2.495793 7.477381 8.881631 10.716316 8.886677 43 H 3.193495 6.906275 8.548521 10.574658 9.391782 41 42 43 41 H 0.000000 42 H 6.535976 0.000000 43 H 7.008030 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200906 0.0637570 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3191757698 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2324 22. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3322 3215. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001053 0.000000066 -0.000000486 2 9 0.000000756 0.000001976 -0.000000439 3 9 0.000001133 -0.000000217 0.000000740 4 8 -0.000000470 -0.000000054 -0.000000221 5 1 -0.000000427 0.000000059 -0.000000177 6 7 0.000000880 -0.000000187 0.000000422 7 7 0.000000092 -0.000000093 0.000000096 8 7 0.000000373 -0.000000497 0.000000322 9 7 -0.000000265 -0.000000218 0.000000046 10 7 -0.000000555 -0.000000562 -0.000000190 11 6 0.000000331 -0.000000049 0.000000190 12 6 0.000000853 -0.000000493 0.000000660 13 6 0.000000253 -0.000000687 0.000000324 14 6 0.000000081 -0.000000293 0.000000071 15 6 0.000000638 0.000000494 0.000000130 16 6 0.000000324 0.000000866 -0.000000178 17 6 0.000000451 0.000001322 -0.000000272 18 6 0.000001388 0.000001316 0.000000072 19 6 0.000001692 0.000000581 0.000000431 20 6 0.000001247 0.000000466 0.000000287 21 6 0.000000118 -0.000000220 0.000000169 22 6 -0.000000365 -0.000000154 -0.000000095 23 6 -0.000001175 0.000000122 -0.000000550 24 6 -0.000000760 -0.000000143 -0.000000308 25 6 -0.000000726 -0.000000188 -0.000000244 26 6 -0.000001200 -0.000000039 -0.000000579 27 6 -0.000001232 -0.000000304 -0.000000519 28 6 -0.000000622 -0.000000412 -0.000000274 29 6 -0.000000061 -0.000000393 -0.000000003 30 6 -0.000000193 -0.000000459 0.000000034 31 6 -0.000000755 -0.000000275 0.000000235 32 1 0.000000167 0.000000250 -0.000000041 33 1 0.000001247 -0.000000707 0.000000832 34 1 -0.000000125 0.000000868 -0.000000413 35 1 0.000001500 0.000001615 0.000000100 36 1 0.000000380 -0.000000563 0.000000395 37 1 -0.000001583 0.000000212 -0.000000805 38 1 -0.000001610 0.000000098 -0.000000737 39 1 -0.000001566 -0.000000051 -0.000000642 40 1 0.000000224 -0.000000614 0.000000366 41 1 0.000000164 -0.000000483 0.000000273 42 1 0.000000602 -0.000000896 0.000000621 43 1 -0.000000150 -0.000001062 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001976 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 0.000000274 RMS 0.000000066 Search for a local minimum. Step number 243 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -1.23D-11 DEPred=-4.22D-12 R= 2.91D+00 Trust test= 2.91D+00 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00061 0.00214 0.00276 0.00388 0.00998 Eigenvalues --- 0.01211 0.01526 0.01581 0.01629 0.01824 Eigenvalues --- 0.01876 0.01967 0.01991 0.02050 0.02117 Eigenvalues --- 0.02140 0.02170 0.02189 0.02195 0.02218 Eigenvalues --- 0.02233 0.02240 0.02257 0.02310 0.02457 Eigenvalues --- 0.02464 0.02542 0.02592 0.02653 0.02885 Eigenvalues --- 0.03366 0.03876 0.04331 0.05364 0.05619 Eigenvalues --- 0.05812 0.05883 0.06642 0.06749 0.07516 Eigenvalues --- 0.07833 0.08641 0.09200 0.10195 0.12638 Eigenvalues --- 0.13152 0.14366 0.15844 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16054 0.16148 Eigenvalues --- 0.16812 0.17866 0.19866 0.20578 0.21290 Eigenvalues --- 0.22019 0.22540 0.22838 0.22915 0.24008 Eigenvalues --- 0.24291 0.24341 0.24490 0.24827 0.25006 Eigenvalues --- 0.25258 0.25922 0.26184 0.27402 0.28405 Eigenvalues --- 0.29562 0.29958 0.31402 0.32011 0.32522 Eigenvalues --- 0.33229 0.33885 0.34514 0.35047 0.35125 Eigenvalues --- 0.35313 0.35369 0.35433 0.35472 0.35489 Eigenvalues --- 0.35548 0.35668 0.35785 0.35865 0.35991 Eigenvalues --- 0.36041 0.36237 0.36942 0.40958 0.42561 Eigenvalues --- 0.42775 0.44073 0.44858 0.46066 0.46645 Eigenvalues --- 0.47007 0.48282 0.48539 0.49749 0.50037 Eigenvalues --- 0.51162 0.52084 0.52133 0.53267 0.54257 Eigenvalues --- 0.55045 0.56316 0.57284 0.59651 0.60730 Eigenvalues --- 0.65055 0.67868 1.42527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.08528993D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28610 0.71390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 -0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 0.00000 -0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 -0.00000 0.00000 0.00000 2.49671 R9 2.56055 -0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 -0.00000 0.00000 -0.00000 2.74699 R13 2.45490 0.00000 0.00000 -0.00000 0.00000 2.45490 R14 2.60336 -0.00000 -0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 -0.00000 2.18736 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 2.86522 0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 -0.00000 0.00000 0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 0.00000 -0.00000 -0.00000 2.96161 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 0.00000 -0.00000 0.00000 0.00000 2.79454 R24 2.77622 -0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73351 0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 0.00000 -0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 -0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 -0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 0.00000 -0.00000 0.00000 0.00000 2.64275 R42 2.04794 0.00000 -0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 -0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 -0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 -0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 -0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 -0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 -0.00000 0.00000 0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 -0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 -0.00000 -0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 0.00000 -0.00000 0.00000 0.00000 1.87404 A20 1.90523 0.00000 -0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 0.00000 0.00000 2.00629 A24 2.12722 -0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 -0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 -0.00000 0.00000 0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 0.00000 0.00000 2.15126 A28 1.94635 0.00000 -0.00000 -0.00000 -0.00000 1.94635 A29 2.08083 -0.00000 0.00000 -0.00000 -0.00000 2.08083 A30 2.10299 0.00000 -0.00000 0.00000 0.00000 2.10299 A31 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A32 2.08275 -0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 -0.00000 -0.00000 0.00000 0.00000 2.09987 A34 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A35 2.07249 0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 -0.00000 -0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 0.00000 0.00000 2.06208 A39 2.17257 0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 -0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 0.00000 2.02652 A46 2.14696 -0.00000 0.00000 -0.00000 -0.00000 2.14695 A47 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 -0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.21214 0.00000 0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 -0.00000 -0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 -0.00000 0.00000 0.00000 2.07429 A61 2.10877 0.00000 -0.00000 0.00000 0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 0.00000 -0.00000 0.00000 0.00000 2.09885 A66 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 -0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A73 2.10881 0.00000 -0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 -0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 0.00000 3.14186 D1 0.00934 0.00000 0.00000 -0.00000 -0.00000 0.00934 D2 3.12548 0.00000 0.00000 -0.00000 -0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 -0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 0.00000 0.00000 0.00000 0.00000 2.95564 D8 -0.00823 0.00000 -0.00000 0.00000 0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 0.00000 -0.00000 0.00000 0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 0.00000 -0.00513 D17 3.13428 -0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 -0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 -0.00000 0.00000 -0.00000 -0.00000 0.00973 D20 -0.87137 -0.00000 -0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 -0.00000 -0.00000 0.00000 0.00000 -3.02773 D22 1.18529 -0.00000 -0.00000 0.00000 0.00000 1.18529 D23 2.25164 -0.00000 -0.00000 0.00000 0.00000 2.25164 D24 0.09529 -0.00000 -0.00000 0.00000 0.00000 0.09529 D25 -1.97488 -0.00000 -0.00000 0.00000 0.00000 -1.97488 D26 -0.00793 -0.00000 -0.00000 0.00000 -0.00000 -0.00793 D27 -3.12562 -0.00000 -0.00000 0.00000 0.00000 -3.12562 D28 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 -0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 -0.00000 -0.00000 -0.00000 -1.35164 D32 -2.66014 -0.00000 -0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 -0.00000 -0.00000 -0.00000 -0.00000 -3.01953 D34 0.76272 0.00000 -0.00000 -0.00000 -0.00000 0.76272 D35 -0.54578 -0.00000 -0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92431 -0.00000 -0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 -0.00000 -0.00000 -0.00000 -0.00000 2.85794 D38 1.54945 -0.00000 -0.00000 -0.00000 -0.00000 1.54945 D39 -0.03863 0.00000 -0.00000 0.00000 0.00000 -0.03863 D40 -2.56382 0.00000 -0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 -0.00000 0.00000 0.00000 2.45077 D42 -0.07442 0.00000 -0.00000 0.00000 0.00000 -0.07442 D43 0.10018 -0.00000 0.00000 -0.00000 -0.00000 0.10018 D44 2.67303 -0.00000 -0.00000 -0.00000 -0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 -0.00000 -0.00000 -2.36108 D46 0.21177 -0.00000 -0.00000 -0.00000 -0.00000 0.21177 D47 -2.85492 0.00000 0.00000 -0.00000 -0.00000 -2.85492 D48 0.30109 -0.00000 0.00000 -0.00000 -0.00000 0.30108 D49 -0.25974 0.00000 0.00000 -0.00000 -0.00000 -0.25974 D50 2.89626 -0.00000 -0.00000 -0.00000 -0.00000 2.89626 D51 2.31863 0.00000 0.00000 -0.00000 -0.00000 2.31863 D52 -0.80855 0.00000 0.00000 -0.00000 -0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 0.00000 0.00000 0.03502 D54 3.04466 -0.00000 -0.00000 0.00000 0.00000 3.04466 D55 -2.51650 0.00000 -0.00000 0.00000 0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 0.00000 0.00000 0.49314 D57 1.19642 -0.00000 -0.00000 0.00000 0.00000 1.19642 D58 -2.07713 -0.00000 -0.00000 0.00000 0.00000 -2.07713 D59 -0.21352 -0.00000 -0.00000 0.00000 0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 0.00000 0.00000 -2.56588 D61 2.31373 -0.00000 -0.00000 0.00000 0.00000 2.31373 D62 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 0.00000 0.00000 3.13343 D64 -0.20372 0.00000 -0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 0.00000 0.00000 0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 -0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 -0.00000 0.00000 0.00000 0.00000 -2.47831 D71 -0.25824 -0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 -0.00000 -0.00000 -0.00000 -0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09334 -0.00000 -0.00000 0.00001 0.00000 -0.09334 D76 3.02132 -0.00000 -0.00000 0.00001 0.00000 3.02133 D77 1.24513 -0.00000 -0.00000 0.00001 0.00000 1.24513 D78 -1.92339 -0.00000 -0.00000 0.00000 0.00000 -1.92339 D79 -2.68967 -0.00000 -0.00000 0.00001 0.00000 -2.68966 D80 0.42500 -0.00000 -0.00000 0.00001 0.00000 0.42500 D81 0.00550 0.00000 -0.00000 -0.00000 -0.00000 0.00550 D82 -3.13557 0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 -0.00000 0.00000 -0.00000 3.14028 D84 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13931 -0.00000 -0.00000 -0.00000 -0.00001 -3.13932 D86 0.00228 -0.00000 -0.00000 -0.00000 -0.00001 0.00227 D87 0.00174 -0.00000 -0.00000 -0.00000 -0.00001 0.00173 D88 -3.13986 -0.00000 -0.00000 -0.00000 -0.00001 -3.13987 D89 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D90 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D91 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D92 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D93 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D94 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D99 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 0.00000 0.00000 -0.00024 D110 3.14136 0.00000 -0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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=-2.582448D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728839 5.277934 7.316783 2 9 0 -1.125668 7.880307 3.771360 3 9 0 3.832361 9.717974 3.954473 4 8 0 3.138746 5.678178 4.877470 5 1 0 3.377168 5.429822 3.958310 6 7 0 5.322745 7.403088 0.970485 7 7 0 4.498330 5.999972 2.520860 8 7 0 4.998408 7.112429 3.111066 9 7 0 2.015983 7.547907 8.471431 10 7 0 -0.444540 9.372459 15.439511 11 6 0 4.713149 6.224587 1.238930 12 6 0 5.480128 7.934854 2.169662 13 6 0 4.933346 7.261400 4.555591 14 6 0 3.529275 6.988486 5.058573 15 6 0 2.380144 8.045001 4.919166 16 6 0 1.043545 7.521092 4.564350 17 6 0 0.089432 8.349160 4.105258 18 6 0 0.282135 9.779893 4.196171 19 6 0 1.557717 10.217349 4.183361 20 6 0 2.589035 9.396521 4.382468 21 6 0 3.037538 7.616465 6.290599 22 6 0 2.288287 6.928980 7.362204 23 6 0 1.086612 5.483352 8.893704 24 6 0 1.331603 6.744132 9.356561 25 6 0 0.942201 7.293466 10.668429 26 6 0 0.248431 6.521605 11.607190 27 6 0 -0.110370 7.050906 12.833832 28 6 0 0.222775 8.373315 13.143684 29 6 0 0.915640 9.154596 12.215046 30 6 0 1.269325 8.614587 10.990489 31 6 0 -0.146547 8.926229 14.413898 32 1 0 4.420075 5.514096 0.479345 33 1 0 5.925476 8.891637 2.398543 34 1 0 0.837036 6.467189 4.690619 35 1 0 -0.579599 10.399870 4.437277 36 1 0 3.644142 8.421704 6.691003 37 1 0 0.575981 4.668842 9.384839 38 1 0 -0.017402 5.494977 11.384256 39 1 0 -0.647609 6.444898 13.553956 40 1 0 1.173665 10.179461 12.455491 41 1 0 1.805937 9.213392 10.265691 42 1 0 5.276780 8.258772 4.810332 43 1 0 5.594746 6.525112 5.018733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243146 0.000000 3 F 5.953477 5.290803 0.000000 4 O 2.845748 4.925249 4.201544 0.000000 5 H 3.744249 5.129850 4.312246 0.981520 0.000000 6 N 7.596575 7.046607 4.060065 4.796843 4.075064 7 N 5.585006 6.060425 4.040086 2.739640 1.910062 8 N 5.634138 6.207248 2.976552 2.938639 2.485439 9 N 2.562897 5.663137 5.330227 4.203931 5.167917 10 N 9.352401 11.782877 12.260398 11.749227 12.726658 11 C 6.836853 6.576199 4.511509 4.002035 3.132335 12 C 6.901033 6.797422 3.013337 4.231653 3.727853 13 C 4.671957 6.140823 2.758308 2.414702 2.476512 14 C 3.356646 4.911288 2.959898 1.379209 1.913936 15 C 3.718794 3.692601 2.416279 2.485773 2.959133 16 C 3.616251 2.337382 3.602184 2.807889 3.191629 17 C 4.736452 1.344537 3.988220 4.126593 4.399243 18 C 5.665581 2.402249 3.558983 5.044647 5.344056 19 C 5.851960 3.582187 2.340037 4.856492 5.126546 20 C 5.129610 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873239 3.241228 2.400861 3.215016 22 C 1.743846 5.045222 4.666399 2.908898 3.875517 23 C 1.715031 6.072725 7.061668 4.514348 5.441289 24 C 2.543270 6.206734 6.654327 4.946137 5.920545 25 C 3.989323 7.224267 7.701199 6.400716 7.377529 26 C 4.705945 8.070592 9.034678 7.372545 8.335848 27 C 6.079798 9.156809 10.074790 8.703151 9.672938 28 C 6.767746 9.481657 9.963876 9.170438 10.148175 29 C 6.299427 8.779897 8.778481 8.418296 9.386520 30 C 4.984027 7.641399 7.569157 7.034645 8.002330 31 C 8.197327 10.738540 11.218651 10.596529 11.574141 32 H 7.351808 6.869613 5.485847 4.583910 3.632899 33 H 7.406733 7.254381 2.735851 4.923135 4.572845 34 H 3.017678 2.587304 4.481237 2.440353 2.839839 35 H 6.313055 2.662673 4.490376 6.026129 6.370777 36 H 3.734069 5.618586 3.033865 3.327350 4.060819 37 H 2.444776 6.687321 8.098556 5.282319 6.154101 38 H 4.431794 8.054455 9.373156 7.234162 8.165294 39 H 6.775813 9.898896 11.087526 9.497671 10.454934 40 H 7.123166 9.272926 8.919021 9.030475 9.980811 41 H 4.918316 7.248983 6.647741 6.580808 7.521119 42 H 5.268356 6.497233 2.224435 3.351889 3.512467 43 H 4.667089 6.968246 3.799080 2.601766 2.691061 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198770 6.630795 6.149634 0.000000 10 N 15.700086 14.237175 13.664698 7.611656 0.000000 11 C 1.353712 1.319070 2.091538 7.831663 15.432672 12 C 1.321201 2.197963 1.339657 7.201549 14.603331 13 C 3.608974 2.433222 1.453643 4.891512 12.322254 14 C 4.483402 2.890712 2.442641 3.774997 11.368307 15 C 4.966190 3.797464 3.315754 3.605315 10.973542 16 C 5.589396 4.292458 4.233200 4.026367 11.131535 17 C 6.173283 5.240933 5.159066 4.839118 11.392872 18 C 6.439100 5.905148 5.525944 5.125020 11.274162 19 C 5.693687 5.403460 4.756963 5.071831 11.464021 20 C 4.805057 4.318279 3.555083 4.523867 11.465659 21 C 5.794076 4.354066 3.769415 2.409212 9.945400 22 C 7.091318 5.402403 5.044857 1.299078 8.870277 23 C 9.187361 7.247058 7.169026 2.303136 7.766413 24 C 9.310731 7.570253 7.251710 1.377638 6.860399 25 C 10.641960 8.983433 8.579005 2.458567 5.385952 26 C 11.818003 10.044657 9.751691 3.743064 4.826412 27 C 13.053037 11.344689 10.983423 4.878415 3.505829 28 C 13.233965 11.694337 11.182572 5.072164 2.591219 29 C 12.203709 10.805765 10.184395 4.219818 3.506384 30 C 10.876508 9.433838 8.845781 2.835659 4.827577 31 C 14.593096 13.098939 12.550475 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197469 33 H 2.149049 3.226985 2.129020 7.346408 14.521540 34 H 5.902279 4.281498 4.497593 4.105168 11.208108 35 H 7.472417 6.986925 6.609105 5.580783 11.050926 36 H 6.048109 4.897399 4.045267 2.565997 9.703486 37 H 10.040380 8.016915 8.055384 3.346183 7.734632 38 H 11.857685 9.960253 9.809188 4.102894 5.626936 39 H 13.960910 12.182277 11.890209 5.843238 3.488146 40 H 12.523118 11.279114 10.552422 4.848434 3.489157 41 H 10.101782 8.806671 8.111385 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953965 12.122427 43 H 4.151282 2.777997 2.083207 5.076886 12.376307 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071213 3.612097 1.516208 0.000000 15 C 4.722390 4.145095 2.695377 1.567214 0.000000 16 C 5.119115 5.058557 3.898470 2.589745 1.478807 17 C 5.840240 5.742629 4.984929 3.820047 2.449963 18 C 6.404637 5.876227 5.301486 4.368021 2.816774 19 C 5.879505 4.964884 4.502340 3.883116 2.436574 20 C 4.945186 3.923188 3.175611 2.672040 1.469110 21 C 5.501305 4.801014 2.594303 1.467668 1.580075 22 C 6.623489 6.177550 3.870906 2.617309 2.687447 23 C 8.502750 8.397951 6.064490 4.789599 4.902267 24 C 8.809127 8.383292 6.024071 4.833443 4.741536 25 C 10.211661 9.655734 7.300483 6.185180 5.973819 26 C 11.292598 10.882779 8.498281 7.339367 7.182938 27 C 12.585345 12.073092 9.696012 8.585195 8.356603 28 C 12.903630 12.176254 9.858051 8.844191 8.509096 29 C 11.978362 11.100994 8.854005 7.920747 7.523685 30 C 10.614374 9.797953 7.527555 6.552801 6.198331 31 C 14.300185 13.511610 11.214418 10.236631 9.864616 32 H 1.080583 3.137030 4.464561 4.892513 5.502619 33 H 3.150809 1.079886 2.880078 4.054568 4.431672 34 H 5.195890 5.483391 4.174777 2.766820 2.218763 35 H 7.461608 6.923776 6.344805 5.376467 3.812834 36 H 5.974546 4.904120 2.751061 2.175347 2.208846 37 H 9.267812 9.315379 7.002116 5.728811 5.881810 38 H 11.217758 11.003844 8.617472 7.404307 7.351751 39 H 13.433025 13.014273 10.619996 9.482267 9.289091 40 H 12.408877 11.374628 9.222727 8.393188 7.925130 41 H 9.943201 8.982206 6.796778 5.918967 5.502742 42 H 4.148554 2.668222 1.085169 2.174632 2.906552 43 H 3.892870 3.180835 1.092735 2.117185 3.557195 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771160 2.377412 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639135 3.742176 4.081580 3.659907 2.647775 22 C 3.118968 4.178465 4.709152 4.631646 3.880468 23 C 4.785137 5.668900 6.416717 6.694774 6.158036 24 C 4.863324 5.629856 6.078392 6.235091 5.775630 25 C 6.109162 6.702009 6.964778 7.140313 6.829949 26 C 7.157707 7.722967 8.095726 8.395594 8.120356 27 C 8.362830 8.826856 9.067007 9.361599 9.176832 28 C 8.660538 9.039441 9.057592 9.244994 9.132636 29 C 7.824183 8.191459 8.068127 8.127095 8.012993 30 C 6.522420 6.990636 6.963852 6.999214 6.783730 31 C 10.020195 10.327475 10.262282 10.451573 10.408370 32 H 5.667121 6.319755 7.009592 6.635769 5.801750 33 H 5.513834 6.104635 5.988971 4.901062 3.914423 34 H 1.081342 2.107931 3.395056 3.852323 3.427163 35 H 3.307281 2.182487 1.088618 2.160071 3.324148 36 H 3.478053 4.396282 4.401358 3.723678 2.718980 37 H 5.620592 6.454103 7.289133 7.668449 7.171266 38 H 7.193182 7.819308 8.373697 8.754124 8.428558 39 H 9.210386 9.666816 9.977713 10.339386 10.163864 40 H 8.327902 8.616957 8.316900 8.281127 8.233466 41 H 5.995865 6.453233 6.283467 6.169625 5.937936 42 H 4.304062 5.235826 5.257136 4.249770 2.949832 43 H 4.681011 5.871121 6.284428 5.534262 4.205248 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211567 4.269197 2.794733 29 C 6.478223 5.512496 4.953644 3.762221 2.420028 30 C 5.119746 4.128439 3.772868 2.484392 1.398604 31 C 8.822804 7.722940 6.621679 5.702906 4.228454 32 H 6.332617 7.343035 9.050655 9.479272 10.912342 33 H 5.011422 6.459032 8.787384 8.609846 9.786634 34 H 2.953469 3.075182 4.323904 4.700245 6.035562 35 H 4.926035 5.369082 6.841648 6.420005 7.126913 36 H 1.084759 2.125342 4.475127 3.907337 4.938960 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724304 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931729 6.144069 5.894688 4.629233 3.402371 41 H 4.457395 3.725780 4.038933 2.673716 2.143445 42 H 2.760064 4.148673 6.475677 6.206992 7.351034 43 H 3.057451 4.072792 6.035224 6.085976 7.359049 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926719 13.248399 13.644704 12.777363 11.402825 33 H 11.074524 12.194875 12.175694 11.024125 9.776402 34 H 6.941784 8.218894 8.687056 7.990328 6.669824 35 H 8.193548 9.051954 8.975091 8.017490 7.039200 36 H 6.269779 7.328697 7.303779 6.204587 4.915540 37 H 2.911849 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631300 9.739450 9.746838 8.640130 7.374323 43 H 8.484743 9.690231 9.914069 8.977480 7.664010 31 32 33 34 35 31 C 0.000000 32 H 15.055512 0.000000 33 H 13.462519 4.166214 0.000000 34 H 10.077522 5.610828 6.084717 0.000000 35 H 10.094162 8.033228 6.981920 4.187722 0.000000 36 H 8.617828 6.902243 4.883701 3.962513 5.180001 37 H 6.628637 9.736495 9.759991 5.033677 7.658878 38 H 4.579181 11.773218 11.295935 6.817627 8.522591 39 H 2.673493 14.053230 13.177072 8.986847 9.937820 40 H 2.673744 13.256428 11.197339 8.613217 8.210619 41 H 4.593722 10.783834 8.886289 6.289819 6.408504 42 H 11.049274 5.198523 2.576441 4.789095 6.246651 43 H 11.269291 4.796670 3.546155 4.769362 7.312617 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633194 2.243272 0.000000 39 H 8.332288 4.693942 2.450941 0.000000 40 H 6.513239 6.336644 4.950816 4.297747 0.000000 41 H 4.096847 4.789742 4.289799 4.949459 2.475537 42 H 2.495792 7.477381 8.881633 10.716319 8.886678 43 H 3.193494 6.906274 8.548524 10.574662 9.391783 41 42 43 41 H 0.000000 42 H 6.535977 0.000000 43 H 7.008030 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200907 0.0637570 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3192307398 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2489 837. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001040 0.000000119 -0.000000492 2 9 0.000000637 0.000001943 -0.000000470 3 9 0.000001383 -0.000000133 0.000000671 4 8 -0.000000464 -0.000000024 -0.000000191 5 1 -0.000000426 0.000000047 -0.000000215 6 7 0.000000859 -0.000000204 0.000000464 7 7 0.000000036 -0.000000155 0.000000079 8 7 0.000000419 -0.000000480 0.000000364 9 7 -0.000000222 -0.000000238 -0.000000024 10 7 -0.000000641 -0.000000453 0.000000029 11 6 0.000000331 0.000000003 0.000000146 12 6 0.000000891 -0.000000478 0.000000581 13 6 0.000000229 -0.000000708 0.000000365 14 6 0.000000071 -0.000000204 0.000000132 15 6 0.000000450 0.000000253 0.000000082 16 6 0.000000365 0.000000885 -0.000000171 17 6 0.000000751 0.000001409 -0.000000195 18 6 0.000001345 0.000001237 0.000000118 19 6 0.000001451 0.000000820 0.000000375 20 6 0.000001148 0.000000243 0.000000432 21 6 0.000000103 -0.000000260 0.000000148 22 6 -0.000000339 -0.000000133 -0.000000125 23 6 -0.000001198 0.000000065 -0.000000570 24 6 -0.000000734 -0.000000110 -0.000000298 25 6 -0.000000717 -0.000000192 -0.000000250 26 6 -0.000001189 -0.000000088 -0.000000456 27 6 -0.000001120 -0.000000049 -0.000000411 28 6 -0.000000678 -0.000000317 -0.000000091 29 6 -0.000000270 -0.000000523 0.000000181 30 6 -0.000000241 -0.000000348 0.000000070 31 6 -0.000000552 -0.000000573 -0.000000426 32 1 0.000000162 0.000000260 -0.000000023 33 1 0.000001255 -0.000000721 0.000000837 34 1 -0.000000108 0.000000982 -0.000000418 35 1 0.000001560 0.000001583 0.000000065 36 1 0.000000373 -0.000000569 0.000000384 37 1 -0.000001601 0.000000193 -0.000000789 38 1 -0.000001563 0.000000060 -0.000000734 39 1 -0.000001505 -0.000000071 -0.000000673 40 1 0.000000186 -0.000000635 0.000000305 41 1 0.000000136 -0.000000470 0.000000230 42 1 0.000000611 -0.000000898 0.000000619 43 1 -0.000000145 -0.000001069 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 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 0.000000222 RMS 0.000000027 Search for a local minimum. Step number 244 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 4.68D-11 DEPred=-2.58D-12 R=-1.81D+01 Trust test=-1.81D+01 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00061 0.00214 0.00276 0.00388 0.00998 Eigenvalues --- 0.01211 0.01526 0.01581 0.01629 0.01824 Eigenvalues --- 0.01876 0.01967 0.01991 0.02050 0.02117 Eigenvalues --- 0.02140 0.02170 0.02189 0.02195 0.02218 Eigenvalues --- 0.02233 0.02240 0.02257 0.02310 0.02457 Eigenvalues --- 0.02464 0.02542 0.02592 0.02653 0.02885 Eigenvalues --- 0.03366 0.03876 0.04331 0.05364 0.05619 Eigenvalues --- 0.05812 0.05883 0.06642 0.06749 0.07516 Eigenvalues --- 0.07833 0.08641 0.09200 0.10195 0.12638 Eigenvalues --- 0.13152 0.14366 0.15844 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16054 0.16148 Eigenvalues --- 0.16812 0.17866 0.19866 0.20578 0.21290 Eigenvalues --- 0.22019 0.22540 0.22838 0.22915 0.24008 Eigenvalues --- 0.24291 0.24341 0.24490 0.24827 0.25006 Eigenvalues --- 0.25258 0.25922 0.26184 0.27402 0.28405 Eigenvalues --- 0.29562 0.29958 0.31402 0.32011 0.32522 Eigenvalues --- 0.33229 0.33885 0.34514 0.35047 0.35125 Eigenvalues --- 0.35313 0.35369 0.35433 0.35472 0.35489 Eigenvalues --- 0.35548 0.35668 0.35785 0.35865 0.35991 Eigenvalues --- 0.36041 0.36237 0.36942 0.40958 0.42561 Eigenvalues --- 0.42775 0.44073 0.44858 0.46066 0.46645 Eigenvalues --- 0.47007 0.48282 0.48539 0.49749 0.50037 Eigenvalues --- 0.51162 0.52084 0.52133 0.53267 0.54257 Eigenvalues --- 0.55045 0.56316 0.57284 0.59651 0.60730 Eigenvalues --- 0.65055 0.67868 1.42527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.06760629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76781 0.23219 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 -0.00000 -0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 -0.00000 0.00000 3.24094 R3 2.54081 -0.00000 0.00000 -0.00000 -0.00000 2.54081 R4 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R5 1.85480 0.00000 0.00000 -0.00000 -0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 0.00000 -0.00000 -0.00000 2.74699 R13 2.45490 -0.00000 -0.00000 0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 -0.00000 -0.00000 -0.00000 -0.00000 2.86522 R19 2.05067 -0.00000 -0.00000 -0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96161 -0.00000 0.00000 0.00000 0.00000 2.96161 R22 2.77349 -0.00000 -0.00000 -0.00000 -0.00000 2.77349 R23 2.79454 -0.00000 -0.00000 -0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 -0.00000 -0.00000 2.77622 R25 2.98591 0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 -0.00000 -0.00000 2.73351 R29 2.54843 -0.00000 0.00000 0.00000 0.00000 2.54843 R30 2.05719 -0.00000 -0.00000 0.00000 0.00000 2.05719 R31 2.51910 0.00000 0.00000 0.00000 0.00000 2.51910 R32 2.79165 -0.00000 -0.00000 -0.00000 -0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 -0.00000 -0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 -0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 0.00000 0.00000 0.00000 0.00000 1.55358 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 -0.00000 -0.00000 1.79611 A5 1.90778 0.00000 -0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A7 2.28035 0.00000 0.00000 0.00000 0.00000 2.28035 A8 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 0.00000 0.00000 2.21193 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93121 -0.00000 -0.00000 -0.00000 -0.00000 1.93121 A16 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A17 1.90185 0.00000 -0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 -0.00000 0.00000 0.00000 0.00000 1.90523 A21 1.97106 -0.00000 -0.00000 -0.00000 -0.00000 1.97106 A22 2.00552 0.00000 -0.00000 -0.00000 -0.00000 2.00552 A23 2.00629 0.00000 -0.00000 -0.00000 -0.00000 2.00629 A24 2.12722 -0.00000 0.00000 0.00000 0.00000 2.12722 A25 2.10799 -0.00000 0.00000 0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 -0.00000 -0.00000 2.03223 A27 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A28 1.94635 -0.00000 0.00000 0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 0.00000 0.00000 2.08084 A30 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A31 2.10047 -0.00000 -0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 A33 2.09987 0.00000 -0.00000 -0.00000 -0.00000 2.09987 A34 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A37 2.03338 0.00000 0.00000 0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 A39 2.17257 -0.00000 -0.00000 -0.00000 -0.00000 2.17257 A40 2.13013 -0.00000 -0.00000 -0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 -0.00000 -0.00000 2.05395 A42 2.11432 0.00000 -0.00000 -0.00000 -0.00000 2.11431 A43 2.10717 0.00000 0.00000 0.00000 0.00000 2.10718 A44 2.18920 0.00000 0.00000 0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 -0.00000 -0.00000 2.02652 A46 2.14695 0.00000 0.00000 0.00000 0.00000 2.14696 A47 1.93019 -0.00000 -0.00000 -0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 -0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 -0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 0.00000 0.00000 2.24904 A55 1.99339 -0.00000 -0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.21214 0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 A59 2.08862 0.00000 -0.00000 -0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 0.00000 0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A71 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 -0.00000 0.00000 0.00000 3.14186 D1 0.00934 -0.00000 0.00000 0.00000 0.00000 0.00934 D2 3.12548 -0.00000 0.00000 0.00000 0.00000 3.12548 D3 -0.00799 0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D4 3.13974 0.00000 -0.00000 0.00000 0.00000 3.13974 D5 -0.81310 0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D10 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 -0.00000 -0.00000 -0.00000 3.12661 D14 0.00524 0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00513 0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 0.00000 0.00000 0.00000 -3.12968 D19 0.00973 0.00000 0.00000 0.00000 0.00000 0.00973 D20 -0.87137 0.00000 -0.00000 -0.00000 -0.00000 -0.87137 D21 -3.02773 0.00000 -0.00000 -0.00000 -0.00000 -3.02773 D22 1.18529 0.00000 -0.00000 -0.00000 -0.00000 1.18529 D23 2.25164 0.00000 -0.00000 -0.00000 -0.00000 2.25164 D24 0.09529 -0.00000 -0.00000 -0.00000 -0.00000 0.09529 D25 -1.97488 -0.00000 -0.00000 -0.00000 -0.00000 -1.97488 D26 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12562 0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D28 0.00156 -0.00000 -0.00000 -0.00000 -0.00000 0.00156 D29 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 0.00000 0.00000 1.14929 D31 -1.35164 0.00000 0.00000 0.00000 0.00000 -1.35164 D32 -2.66014 -0.00000 0.00000 0.00000 0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 0.00000 0.00000 -3.01953 D34 0.76272 0.00000 0.00000 0.00000 0.00000 0.76272 D35 -0.54578 0.00000 0.00000 0.00000 0.00000 -0.54577 D36 -0.92431 0.00000 0.00000 0.00000 0.00000 -0.92430 D37 2.85794 0.00000 0.00000 0.00000 0.00000 2.85795 D38 1.54945 0.00000 0.00000 0.00000 0.00000 1.54945 D39 -0.03863 -0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D40 -2.56382 -0.00000 -0.00000 -0.00000 -0.00000 -2.56382 D41 2.45077 -0.00000 -0.00000 -0.00000 -0.00000 2.45077 D42 -0.07442 -0.00000 -0.00000 -0.00000 -0.00000 -0.07442 D43 0.10018 0.00000 0.00000 0.00000 0.00000 0.10018 D44 2.67303 0.00000 0.00000 0.00000 0.00000 2.67303 D45 -2.36108 0.00000 0.00000 0.00000 0.00000 -2.36107 D46 0.21177 0.00000 0.00000 0.00000 0.00000 0.21177 D47 -2.85492 0.00000 0.00000 0.00000 0.00000 -2.85491 D48 0.30108 0.00000 0.00000 0.00000 0.00000 0.30109 D49 -0.25974 0.00000 0.00000 0.00000 0.00000 -0.25974 D50 2.89626 0.00000 0.00000 0.00000 0.00000 2.89626 D51 2.31863 0.00000 0.00000 0.00000 0.00000 2.31864 D52 -0.80855 -0.00000 0.00000 0.00000 0.00000 -0.80855 D53 0.03502 -0.00000 -0.00000 -0.00001 -0.00001 0.03501 D54 3.04466 -0.00000 -0.00000 -0.00000 -0.00000 3.04465 D55 -2.51650 -0.00000 -0.00000 -0.00000 -0.00000 -2.51651 D56 0.49314 -0.00000 -0.00000 -0.00000 -0.00000 0.49313 D57 1.19642 -0.00000 -0.00000 -0.00001 -0.00001 1.19641 D58 -2.07713 -0.00000 -0.00000 -0.00000 -0.00001 -2.07713 D59 -0.21352 -0.00000 -0.00000 -0.00000 -0.00000 -0.21352 D60 -2.56588 -0.00000 -0.00000 -0.00000 -0.00000 -2.56588 D61 2.31373 0.00000 -0.00000 -0.00000 -0.00000 2.31373 D62 -0.03863 -0.00000 -0.00000 0.00000 0.00000 -0.03863 D63 3.13343 -0.00000 -0.00000 -0.00000 -0.00000 3.13343 D64 -0.20372 -0.00000 -0.00000 -0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 -0.00000 0.00000 0.00000 -0.02271 D66 2.92332 0.00000 -0.00000 0.00000 0.00000 2.92332 D67 -2.84762 0.00000 -0.00000 -0.00000 -0.00000 -2.84763 D68 0.47167 -0.00000 -0.00000 -0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 -0.00000 -0.00000 0.48558 D70 -2.47831 -0.00000 -0.00000 -0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 0.00000 0.00000 -0.25823 D72 2.69313 0.00000 0.00000 0.00000 0.00000 2.69314 D73 2.76420 -0.00000 0.00000 0.00000 0.00000 2.76420 D74 -0.24084 -0.00000 0.00000 0.00000 0.00000 -0.24084 D75 -0.09334 -0.00000 -0.00000 -0.00001 -0.00002 -0.09336 D76 3.02133 -0.00000 -0.00000 -0.00001 -0.00001 3.02131 D77 1.24513 0.00000 -0.00000 -0.00001 -0.00001 1.24512 D78 -1.92339 -0.00000 -0.00000 -0.00001 -0.00001 -1.92340 D79 -2.68966 0.00000 -0.00000 -0.00001 -0.00001 -2.68968 D80 0.42500 -0.00000 -0.00000 -0.00001 -0.00001 0.42499 D81 0.00550 -0.00000 0.00000 0.00000 0.00000 0.00550 D82 -3.13557 0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D84 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D85 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13931 D86 0.00227 0.00000 0.00000 0.00000 0.00000 0.00227 D87 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D88 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D89 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D90 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D91 0.00021 -0.00000 0.00000 -0.00000 0.00000 0.00021 D92 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D93 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D94 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D95 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D99 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D100 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D103 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D105 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D108 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D111 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 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 0.000015 0.000004 NO Predicted change in Energy=-5.381166D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728814 5.277943 7.316776 2 9 0 -1.125663 7.880294 3.771325 3 9 0 3.832359 9.717977 3.954482 4 8 0 3.138746 5.678180 4.877474 5 1 0 3.377172 5.429822 3.958315 6 7 0 5.322752 7.403091 0.970494 7 7 0 4.498338 5.999973 2.520868 8 7 0 4.998411 7.112432 3.111075 9 7 0 2.015978 7.547909 8.471432 10 7 0 -0.444510 9.372450 15.439527 11 6 0 4.713159 6.224588 1.238938 12 6 0 5.480130 7.934859 2.169671 13 6 0 4.933344 7.261404 4.555599 14 6 0 3.529272 6.988489 5.058576 15 6 0 2.380138 8.045001 4.919161 16 6 0 1.043544 7.521087 4.564336 17 6 0 0.089433 8.349151 4.105233 18 6 0 0.282130 9.779885 4.196143 19 6 0 1.557711 10.217346 4.183344 20 6 0 2.589029 9.396520 4.382463 21 6 0 3.037526 7.616469 6.290597 22 6 0 2.288274 6.928984 7.362202 23 6 0 1.086591 5.483359 8.893699 24 6 0 1.331594 6.744135 9.356560 25 6 0 0.942200 7.293467 10.668433 26 6 0 0.248428 6.521607 11.607193 27 6 0 -0.110364 7.050905 12.833839 28 6 0 0.222790 8.373311 13.143694 29 6 0 0.915656 9.154592 12.215056 30 6 0 1.269333 8.614585 10.990496 31 6 0 -0.146523 8.926223 14.413911 32 1 0 4.420089 5.514095 0.479353 33 1 0 5.925475 8.891643 2.398553 34 1 0 0.837036 6.467184 4.690606 35 1 0 -0.579609 10.399859 4.437237 36 1 0 3.644126 8.421711 6.691003 37 1 0 0.575956 4.668851 9.384832 38 1 0 -0.017412 5.494981 11.384256 39 1 0 -0.647605 6.444898 13.553962 40 1 0 1.173689 10.179454 12.455504 41 1 0 1.805946 9.213389 10.265698 42 1 0 5.276776 8.258777 4.810340 43 1 0 5.594742 6.525117 5.018744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243138 0.000000 3 F 5.953472 5.290804 0.000000 4 O 2.845750 4.925246 4.201544 0.000000 5 H 3.744250 5.129844 4.312248 0.981520 0.000000 6 N 7.596575 7.046590 4.060069 4.796842 4.075064 7 N 5.585009 6.060415 4.040091 2.739641 1.910063 8 N 5.634141 6.207240 2.976555 2.938640 2.485440 9 N 2.562897 5.663161 5.330222 4.203930 5.167917 10 N 9.352401 11.782930 12.260393 11.749226 12.726657 11 C 6.836854 6.576183 4.511514 4.002035 3.132336 12 C 6.901034 6.797409 3.013339 4.231652 3.727854 13 C 4.671962 6.140820 2.758307 2.414702 2.476512 14 C 3.356648 4.911287 2.959897 1.379209 1.913936 15 C 3.718789 3.692600 2.416278 2.485773 2.959132 16 C 3.616244 2.337382 3.602185 2.807888 3.191625 17 C 4.736444 1.344537 3.988221 4.126591 4.399238 18 C 5.665574 2.402249 3.558983 5.044646 5.344052 19 C 5.851955 3.582187 2.340037 4.856492 5.126545 20 C 5.129605 4.058494 1.353651 3.791211 4.066419 21 C 2.869578 4.873241 3.241223 2.400860 3.215016 22 C 1.743845 5.045231 4.666394 2.908898 3.875517 23 C 1.715031 6.072732 7.061663 4.514349 5.441290 24 C 2.543270 6.206756 6.654323 4.946137 5.920545 25 C 3.989323 7.224301 7.701194 6.400716 7.377529 26 C 4.705945 8.070625 9.034674 7.372545 8.335848 27 C 6.079799 9.156848 10.074786 8.703150 9.672938 28 C 6.767746 9.481703 9.963871 9.170437 10.148174 29 C 6.299427 8.779944 8.778476 8.418294 9.386519 30 C 4.984027 7.641441 7.569152 7.034644 8.002329 31 C 8.197326 10.738590 11.218646 10.596528 11.574141 32 H 7.351808 6.869595 5.485852 4.583911 3.632899 33 H 7.406734 7.254369 2.735851 4.923135 4.572845 34 H 3.017670 2.587304 4.481238 2.440352 2.839835 35 H 6.313049 2.662672 4.490376 6.026128 6.370773 36 H 3.734072 5.618588 3.033856 3.327350 4.060818 37 H 2.444776 6.687326 8.098551 5.282321 6.154102 38 H 4.431795 8.054481 9.373152 7.234162 8.165295 39 H 6.775813 9.898934 11.087522 9.497671 10.454934 40 H 7.123166 9.272978 8.919016 9.030473 9.980809 41 H 4.918316 7.249024 6.647736 6.580806 7.521117 42 H 5.268361 6.497232 2.224432 3.351889 3.512467 43 H 4.667098 6.968243 3.799079 2.601765 2.691059 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198768 6.630794 6.149632 0.000000 10 N 15.700083 14.237173 13.664692 7.611655 0.000000 11 C 1.353712 1.319070 2.091538 7.831662 15.432670 12 C 1.321201 2.197963 1.339657 7.201546 14.603325 13 C 3.608974 2.433222 1.453643 4.891509 12.322245 14 C 4.483401 2.890712 2.442641 3.774996 11.368305 15 C 4.966186 3.797462 3.315753 3.605321 10.973552 16 C 5.589387 4.292453 4.233195 4.026381 11.131560 17 C 6.173269 5.240925 5.159059 4.839138 11.392913 18 C 6.439086 5.905141 5.525938 5.125040 11.274204 19 C 5.693678 5.403457 4.756960 5.071844 11.464048 20 C 4.805053 4.318279 3.555082 4.523871 11.465670 21 C 5.794074 4.354066 3.769415 2.409212 9.945399 22 C 7.091316 5.402403 5.044857 1.299078 8.870277 23 C 9.187361 7.247060 7.169027 2.303136 7.766413 24 C 9.310729 7.570253 7.251709 1.377638 6.860399 25 C 10.641958 8.983432 8.579002 2.458567 5.385952 26 C 11.818001 10.044657 9.751689 3.743064 4.826412 27 C 13.053036 11.344688 10.983420 4.878415 3.505829 28 C 13.233962 11.694335 11.182568 5.072164 2.591219 29 C 12.203706 10.805763 10.184389 4.219818 3.506383 30 C 10.876505 9.433836 8.845777 2.835659 4.827576 31 C 14.593093 13.098937 12.550470 6.472188 1.157499 32 H 2.150424 2.099996 3.132905 8.590080 16.197470 33 H 2.149049 3.226985 2.129020 7.346404 14.521532 34 H 5.902271 4.281493 4.497589 4.105181 11.208132 35 H 7.472402 6.986917 6.609099 5.580808 11.050982 36 H 6.048107 4.897399 4.045267 2.565993 9.703480 37 H 10.040380 8.016918 8.055385 3.346183 7.734632 38 H 11.857685 9.960254 9.809188 4.102894 5.626936 39 H 13.960909 12.182276 11.890206 5.843237 3.488146 40 H 12.523113 11.279111 10.552416 4.848433 3.489157 41 H 10.101778 8.806668 8.111380 2.457097 5.644321 42 H 3.934302 3.309055 2.068598 4.953961 12.122417 43 H 4.151282 2.777996 2.083207 5.076880 12.376292 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538734 0.000000 14 C 4.071212 3.612096 1.516208 0.000000 15 C 4.722387 4.145091 2.695378 1.567215 0.000000 16 C 5.119108 5.058550 3.898468 2.589744 1.478807 17 C 5.840228 5.742618 4.984927 3.820046 2.449963 18 C 6.404625 5.876216 5.301485 4.368021 2.816774 19 C 5.879498 4.964877 4.502340 3.883117 2.436575 20 C 4.945183 3.923184 3.175611 2.672040 1.469110 21 C 5.501304 4.801013 2.594304 1.467668 1.580075 22 C 6.623489 6.177549 3.870907 2.617309 2.687449 23 C 8.502751 8.397951 6.064491 4.789600 4.902267 24 C 8.809126 8.383290 6.024068 4.833442 4.741541 25 C 10.211660 9.655731 7.300479 6.185179 5.973825 26 C 11.292598 10.882776 8.498277 7.339366 7.182944 27 C 12.585345 12.073089 9.696007 8.585194 8.356611 28 C 12.903629 12.176249 9.858044 8.844189 8.509106 29 C 11.978361 11.100988 8.853997 7.920745 7.523695 30 C 10.614373 9.797948 7.527548 6.552800 6.198340 31 C 14.300184 13.511604 11.214410 10.236629 9.864626 32 H 1.080583 3.137030 4.464560 4.892512 5.502616 33 H 3.150809 1.079886 2.880078 4.054566 4.431668 34 H 5.195883 5.483385 4.174776 2.766820 2.218763 35 H 7.461595 6.923765 6.344805 5.376468 3.812835 36 H 5.974545 4.904119 2.751062 2.175347 2.208846 37 H 9.267813 9.315379 7.002118 5.728812 5.881809 38 H 11.217759 11.003843 8.617470 7.404307 7.351755 39 H 13.433025 13.014270 10.619991 9.482266 9.289098 40 H 12.408874 11.374621 9.222717 8.393186 7.925142 41 H 9.943199 8.982200 6.796770 5.918965 5.502752 42 H 4.148554 2.668222 1.085169 2.174632 2.906553 43 H 3.892870 3.180837 1.092735 2.117185 3.557196 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771161 2.377413 1.348570 0.000000 20 C 2.436976 2.724302 2.345947 1.333050 0.000000 21 C 2.639137 3.742178 4.081582 3.659908 2.647774 22 C 3.118973 4.178471 4.709159 4.631650 3.880468 23 C 4.785140 5.668906 6.416722 6.694776 6.158035 24 C 4.863336 5.629874 6.078409 6.235101 5.775633 25 C 6.109180 6.702035 6.964804 7.140329 6.829955 26 C 7.157723 7.722992 8.095750 8.395609 8.120361 27 C 8.362849 8.826886 9.067037 9.361617 9.176839 28 C 8.660560 9.039477 9.057629 9.245018 9.132645 29 C 7.824207 8.191497 8.068167 8.127120 8.013003 30 C 6.522441 6.990670 6.963887 6.999237 6.783739 31 C 10.020219 10.327513 10.262322 10.451599 10.408380 32 H 5.667113 6.319742 7.009579 6.635761 5.801748 33 H 5.513827 6.104624 5.988960 4.901054 3.914418 34 H 1.081342 2.107931 3.395055 3.852324 3.427163 35 H 3.307281 2.182486 1.088618 2.160071 3.324148 36 H 3.478054 4.396284 4.401361 3.723679 2.718977 37 H 5.620594 6.454106 7.289135 7.668449 7.171263 38 H 7.193194 7.819328 8.373715 8.754135 8.428562 39 H 9.210404 9.666845 9.977741 10.339404 10.163871 40 H 8.327927 8.616997 8.316945 8.281155 8.233478 41 H 5.995887 6.453267 6.283504 6.169649 5.937946 42 H 4.304063 5.235826 5.257138 4.249772 2.949834 43 H 4.681010 5.871119 6.284428 5.534263 4.205249 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615425 2.219656 1.365219 0.000000 25 C 4.864171 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727249 3.023827 2.507612 1.399414 27 C 7.283068 5.975545 4.406201 3.776879 2.419858 28 C 7.447180 6.306977 5.211568 4.269197 2.794733 29 C 6.478223 5.512495 4.953644 3.762221 2.420028 30 C 5.119745 4.128439 3.772868 2.484392 1.398604 31 C 8.822803 7.722940 6.621679 5.702906 4.228453 32 H 6.332616 7.343035 9.050656 9.479273 10.912343 33 H 5.011420 6.459030 8.787384 8.609843 9.786629 34 H 2.953471 3.075187 4.323908 4.700257 6.035579 35 H 4.926040 5.369091 6.841655 6.420027 7.126947 36 H 1.084759 2.125341 4.475127 3.907334 4.938956 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931728 6.144069 5.894688 4.629233 3.402371 41 H 4.457394 3.725780 4.038933 2.673716 2.143445 42 H 2.760065 4.148673 6.475678 6.206989 7.351028 43 H 3.057452 4.072793 6.035227 6.085972 7.359042 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408967 2.783266 2.406185 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926721 13.248400 13.644705 12.777363 11.402825 33 H 11.074520 12.194870 12.175687 11.024118 9.776395 34 H 6.941801 8.218913 8.687077 7.990350 6.669844 35 H 8.193580 9.051994 8.975140 8.017542 7.039246 36 H 6.269776 7.328692 7.303773 6.204581 4.915535 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397454 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082521 42 H 8.631295 9.739443 9.746829 8.640120 7.374315 43 H 8.484737 9.690222 9.914056 8.977466 7.663998 31 32 33 34 35 31 C 0.000000 32 H 15.055513 0.000000 33 H 13.462511 4.166214 0.000000 34 H 10.077545 5.610820 6.084712 0.000000 35 H 10.094216 8.033213 6.981910 4.187721 0.000000 36 H 8.617822 6.902242 4.883699 3.962514 5.180006 37 H 6.628637 9.736496 9.759991 5.033679 7.658882 38 H 4.579181 11.773219 11.295932 6.817640 8.522615 39 H 2.673493 14.053232 13.177067 8.986865 9.937858 40 H 2.673744 13.256428 11.197330 8.613241 8.210678 41 H 4.593721 10.783833 8.886282 6.289839 6.408552 42 H 11.049264 5.198523 2.576441 4.789095 6.246654 43 H 11.269277 4.796670 3.546157 4.769361 7.312618 36 37 38 39 40 36 H 0.000000 37 H 5.545660 0.000000 38 H 6.633192 2.243273 0.000000 39 H 8.332284 4.693942 2.450941 0.000000 40 H 6.513232 6.336644 4.950816 4.297747 0.000000 41 H 4.096840 4.789742 4.289799 4.949459 2.475537 42 H 2.495793 7.477383 8.881631 10.716313 8.886667 43 H 3.193497 6.906278 8.548521 10.574653 9.391767 41 42 43 41 H 0.000000 42 H 6.535967 0.000000 43 H 7.008018 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200902 0.0637569 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3189199797 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000011 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1792. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2459 2427. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1792. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2335 1821. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000000962 0.000000049 -0.000000499 2 9 0.000000554 0.000001929 -0.000000448 3 9 0.000001463 -0.000000115 0.000000565 4 8 -0.000000464 0.000000006 -0.000000191 5 1 -0.000000420 0.000000029 -0.000000233 6 7 0.000000868 -0.000000196 0.000000439 7 7 0.000000015 -0.000000129 0.000000066 8 7 0.000000399 -0.000000465 0.000000344 9 7 -0.000000377 -0.000000247 -0.000000060 10 7 -0.000000624 -0.000000535 -0.000000184 11 6 0.000000301 -0.000000024 0.000000168 12 6 0.000000928 -0.000000508 0.000000636 13 6 0.000000238 -0.000000717 0.000000405 14 6 -0.000000017 -0.000000231 0.000000083 15 6 0.000000510 0.000000165 0.000000139 16 6 0.000000295 0.000000916 -0.000000229 17 6 0.000000930 0.000001393 -0.000000156 18 6 0.000001345 0.000001313 0.000000153 19 6 0.000001330 0.000000782 0.000000375 20 6 0.000001108 0.000000276 0.000000436 21 6 0.000000123 -0.000000259 0.000000121 22 6 -0.000000338 -0.000000092 -0.000000049 23 6 -0.000001148 0.000000086 -0.000000535 24 6 -0.000000707 -0.000000054 -0.000000299 25 6 -0.000000712 -0.000000201 -0.000000244 26 6 -0.000001146 -0.000000075 -0.000000525 27 6 -0.000001169 -0.000000221 -0.000000483 28 6 -0.000000671 -0.000000370 -0.000000199 29 6 -0.000000177 -0.000000427 0.000000028 30 6 -0.000000225 -0.000000418 0.000000028 31 6 -0.000000663 -0.000000352 0.000000083 32 1 0.000000156 0.000000272 -0.000000033 33 1 0.000001258 -0.000000719 0.000000829 34 1 -0.000000099 0.000000995 -0.000000420 35 1 0.000001597 0.000001571 0.000000113 36 1 0.000000396 -0.000000571 0.000000394 37 1 -0.000001595 0.000000185 -0.000000788 38 1 -0.000001562 0.000000068 -0.000000724 39 1 -0.000001528 -0.000000075 -0.000000642 40 1 0.000000174 -0.000000602 0.000000325 41 1 0.000000132 -0.000000474 0.000000252 42 1 0.000000610 -0.000000896 0.000000618 43 1 -0.000000126 -0.000001062 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001929 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 0.000000207 RMS 0.000000051 Search for a local minimum. Step number 245 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 Trust test= 0.00D+00 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00061 0.00214 0.00276 0.00388 0.00998 Eigenvalues --- 0.01211 0.01526 0.01581 0.01629 0.01824 Eigenvalues --- 0.01876 0.01967 0.01991 0.02050 0.02117 Eigenvalues --- 0.02140 0.02170 0.02189 0.02195 0.02218 Eigenvalues --- 0.02233 0.02240 0.02257 0.02310 0.02457 Eigenvalues --- 0.02464 0.02542 0.02592 0.02653 0.02885 Eigenvalues --- 0.03366 0.03876 0.04331 0.05364 0.05619 Eigenvalues --- 0.05812 0.05883 0.06642 0.06749 0.07516 Eigenvalues --- 0.07833 0.08641 0.09200 0.10195 0.12638 Eigenvalues --- 0.13152 0.14366 0.15844 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16054 0.16148 Eigenvalues --- 0.16812 0.17866 0.19866 0.20578 0.21290 Eigenvalues --- 0.22019 0.22540 0.22838 0.22915 0.24008 Eigenvalues --- 0.24291 0.24341 0.24490 0.24827 0.25006 Eigenvalues --- 0.25258 0.25922 0.26184 0.27402 0.28405 Eigenvalues --- 0.29562 0.29958 0.31402 0.32011 0.32522 Eigenvalues --- 0.33229 0.33885 0.34514 0.35047 0.35125 Eigenvalues --- 0.35313 0.35369 0.35433 0.35472 0.35489 Eigenvalues --- 0.35548 0.35668 0.35785 0.35865 0.35991 Eigenvalues --- 0.36041 0.36237 0.36942 0.40958 0.42561 Eigenvalues --- 0.42775 0.44073 0.44858 0.46066 0.46645 Eigenvalues --- 0.47007 0.48282 0.48539 0.49749 0.50037 Eigenvalues --- 0.51162 0.52084 0.52133 0.53267 0.54257 Eigenvalues --- 0.55045 0.56316 0.57284 0.59651 0.60730 Eigenvalues --- 0.65055 0.67868 1.42527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-6.58610268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.13985509D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 0.00000 0.00000 0.00000 0.00000 3.29539 R2 3.24094 -0.00000 0.00000 -0.00000 -0.00000 3.24094 R3 2.54081 0.00000 0.00000 0.00000 0.00000 2.54081 R4 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R5 1.85480 0.00000 0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 0.00000 0.00000 0.00000 2.60633 R7 2.55814 0.00000 0.00000 0.00000 0.00000 2.55814 R8 2.49671 0.00000 0.00000 0.00000 0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 -0.00000 2.56055 R10 2.49268 -0.00000 0.00000 -0.00000 -0.00000 2.49268 R11 2.53158 -0.00000 0.00000 -0.00000 -0.00000 2.53158 R12 2.74699 -0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45490 -0.00000 0.00000 -0.00000 -0.00000 2.45490 R14 2.60336 -0.00000 0.00000 -0.00000 -0.00000 2.60336 R15 2.18736 -0.00000 0.00000 -0.00000 -0.00000 2.18735 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 2.86522 -0.00000 0.00000 0.00000 0.00000 2.86522 R19 2.05067 -0.00000 0.00000 0.00000 0.00000 2.05067 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R21 2.96161 0.00000 0.00000 -0.00000 -0.00000 2.96160 R22 2.77349 0.00000 0.00000 0.00000 0.00000 2.77349 R23 2.79454 -0.00000 0.00000 0.00000 0.00000 2.79454 R24 2.77622 0.00000 0.00000 0.00000 0.00000 2.77622 R25 2.98591 -0.00000 0.00000 0.00000 0.00000 2.98591 R26 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73351 -0.00000 0.00000 0.00000 0.00000 2.73351 R29 2.54843 -0.00000 0.00000 -0.00000 -0.00000 2.54843 R30 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R31 2.51910 0.00000 0.00000 -0.00000 -0.00000 2.51910 R32 2.79165 0.00000 0.00000 0.00000 0.00000 2.79165 R33 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R34 2.57989 -0.00000 0.00000 -0.00000 -0.00000 2.57989 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 2.64451 -0.00000 0.00000 -0.00000 -0.00000 2.64451 R38 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R39 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R40 2.04783 -0.00000 0.00000 0.00000 0.00000 2.04783 R41 2.64275 0.00000 0.00000 -0.00000 -0.00000 2.64275 R42 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R43 2.64077 0.00000 0.00000 0.00000 0.00000 2.64077 R44 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R45 2.61592 0.00000 0.00000 0.00000 0.00000 2.61592 R46 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04567 -0.00000 0.00000 0.00000 0.00000 2.04567 A1 1.55358 -0.00000 0.00000 -0.00000 -0.00000 1.55358 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 1.79676 -0.00000 0.00000 -0.00000 -0.00000 1.79676 A4 1.79611 0.00000 0.00000 0.00000 0.00000 1.79611 A5 1.90778 0.00000 0.00000 0.00000 0.00000 1.90778 A6 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28035 -0.00000 0.00000 -0.00000 -0.00000 2.28035 A8 1.95493 -0.00000 0.00000 0.00000 0.00000 1.95493 A9 1.99797 -0.00000 0.00000 -0.00000 -0.00000 1.99797 A10 2.15933 -0.00000 0.00000 -0.00000 -0.00000 2.15933 A11 2.12588 0.00000 0.00000 0.00000 0.00000 2.12588 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21193 -0.00000 0.00000 -0.00000 -0.00000 2.21193 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93121 -0.00000 0.00000 0.00000 0.00000 1.93121 A16 1.88946 0.00000 0.00000 -0.00000 -0.00000 1.88946 A17 1.90185 0.00000 0.00000 -0.00000 -0.00000 1.90185 A18 1.96128 0.00000 0.00000 -0.00000 -0.00000 1.96128 A19 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A20 1.90523 -0.00000 0.00000 -0.00000 -0.00000 1.90523 A21 1.97106 -0.00000 0.00000 0.00000 0.00000 1.97106 A22 2.00552 -0.00000 0.00000 0.00000 0.00000 2.00552 A23 2.00629 -0.00000 0.00000 0.00000 0.00000 2.00629 A24 2.12722 0.00000 0.00000 -0.00000 -0.00000 2.12722 A25 2.10799 0.00000 0.00000 -0.00000 -0.00000 2.10799 A26 2.03223 -0.00000 0.00000 0.00000 0.00000 2.03223 A27 2.15126 0.00000 0.00000 0.00000 0.00000 2.15127 A28 1.94635 -0.00000 0.00000 -0.00000 -0.00000 1.94634 A29 2.08084 -0.00000 0.00000 -0.00001 -0.00001 2.08083 A30 2.10299 0.00000 0.00000 0.00000 0.00000 2.10300 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 -0.00000 2.08275 A33 2.09987 0.00000 0.00000 0.00000 0.00000 2.09987 A34 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A35 2.07249 -0.00000 0.00000 0.00000 0.00000 2.07249 A36 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A37 2.03338 0.00000 0.00000 -0.00000 -0.00000 2.03338 A38 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A39 2.17257 -0.00000 0.00000 0.00000 0.00000 2.17257 A40 2.13013 -0.00000 0.00000 0.00000 0.00000 2.13013 A41 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A42 2.11431 0.00000 0.00000 0.00000 0.00000 2.11432 A43 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10717 A44 2.18920 -0.00000 0.00000 -0.00000 -0.00000 2.18920 A45 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A46 2.14696 -0.00000 0.00000 -0.00001 -0.00001 2.14695 A47 1.93019 -0.00000 0.00000 0.00000 0.00000 1.93019 A48 1.94048 0.00000 0.00000 0.00000 0.00000 1.94048 A49 1.98895 0.00000 0.00000 0.00000 0.00000 1.98895 A50 2.19497 -0.00000 0.00000 -0.00000 -0.00000 2.19497 A51 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A52 1.93387 0.00000 0.00000 0.00000 0.00000 1.93387 A53 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A54 2.24904 -0.00000 0.00000 -0.00000 -0.00000 2.24904 A55 1.99339 0.00000 0.00000 -0.00000 -0.00000 1.99339 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.21214 -0.00000 0.00000 0.00000 0.00000 2.21214 A58 2.12028 -0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A60 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A61 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A62 2.10150 -0.00000 0.00000 0.00000 0.00000 2.10150 A63 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A64 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A65 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A66 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A67 2.09387 -0.00000 0.00000 -0.00000 -0.00000 2.09387 A68 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A69 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A70 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A71 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A72 2.09935 0.00000 0.00000 -0.00000 -0.00000 2.09935 A73 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A74 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A75 2.09804 -0.00000 0.00000 -0.00000 -0.00000 2.09804 A76 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A77 3.14186 -0.00000 0.00000 -0.00000 -0.00000 3.14186 D1 0.00934 -0.00000 0.00000 -0.00000 -0.00000 0.00933 D2 3.12548 0.00000 0.00000 -0.00001 -0.00001 3.12547 D3 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D4 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13973 D5 -0.81310 0.00000 0.00000 0.00000 0.00000 -0.81310 D6 1.73458 0.00000 0.00000 0.00000 0.00000 1.73458 D7 2.95564 -0.00000 0.00000 0.00001 0.00001 2.95564 D8 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D9 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D11 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D12 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D13 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D17 3.13428 0.00000 0.00000 -0.00000 -0.00000 3.13428 D18 -3.12968 0.00000 0.00000 -0.00000 -0.00000 -3.12968 D19 0.00973 0.00000 0.00000 -0.00001 -0.00001 0.00972 D20 -0.87137 0.00000 0.00000 0.00000 0.00000 -0.87137 D21 -3.02773 0.00000 0.00000 0.00000 0.00000 -3.02772 D22 1.18529 0.00000 0.00000 0.00001 0.00001 1.18530 D23 2.25164 0.00000 0.00000 0.00001 0.00001 2.25165 D24 0.09529 0.00000 0.00000 0.00001 0.00001 0.09530 D25 -1.97488 0.00000 0.00000 0.00001 0.00001 -1.97487 D26 -0.00793 -0.00000 0.00000 0.00000 0.00000 -0.00793 D27 -3.12562 -0.00000 0.00000 0.00001 0.00001 -3.12561 D28 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D29 -3.14051 0.00000 0.00000 0.00001 0.00001 -3.14051 D30 1.14929 0.00000 0.00000 -0.00000 -0.00000 1.14929 D31 -1.35164 0.00000 0.00000 -0.00001 -0.00001 -1.35165 D32 -2.66014 0.00000 0.00000 -0.00000 -0.00000 -2.66014 D33 -3.01953 0.00000 0.00000 -0.00000 -0.00000 -3.01954 D34 0.76272 0.00000 0.00000 -0.00001 -0.00001 0.76271 D35 -0.54577 0.00000 0.00000 -0.00000 -0.00000 -0.54578 D36 -0.92430 0.00000 0.00000 -0.00000 -0.00000 -0.92431 D37 2.85795 0.00000 0.00000 -0.00001 -0.00001 2.85794 D38 1.54945 0.00000 0.00000 -0.00001 -0.00001 1.54945 D39 -0.03863 0.00000 0.00000 0.00001 0.00001 -0.03862 D40 -2.56382 0.00000 0.00000 0.00000 0.00000 -2.56382 D41 2.45077 0.00000 0.00000 0.00001 0.00001 2.45078 D42 -0.07442 -0.00000 0.00000 0.00001 0.00001 -0.07442 D43 0.10018 0.00000 0.00000 -0.00001 -0.00001 0.10017 D44 2.67303 0.00000 0.00000 -0.00000 -0.00000 2.67303 D45 -2.36107 0.00000 0.00000 -0.00001 -0.00001 -2.36108 D46 0.21177 0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85491 -0.00000 0.00000 -0.00001 -0.00001 -2.85493 D48 0.30109 -0.00000 0.00000 -0.00001 -0.00001 0.30108 D49 -0.25974 -0.00000 0.00000 -0.00001 -0.00001 -0.25974 D50 2.89626 0.00000 0.00000 -0.00000 -0.00000 2.89626 D51 2.31864 -0.00000 0.00000 -0.00001 -0.00001 2.31862 D52 -0.80855 -0.00000 0.00000 -0.00001 -0.00001 -0.80856 D53 0.03501 0.00000 0.00000 0.00002 0.00002 0.03503 D54 3.04465 0.00000 0.00000 0.00001 0.00001 3.04467 D55 -2.51651 0.00000 0.00000 0.00001 0.00001 -2.51649 D56 0.49313 0.00000 0.00000 0.00001 0.00001 0.49314 D57 1.19641 0.00000 0.00000 0.00002 0.00002 1.19643 D58 -2.07713 0.00000 0.00000 0.00002 0.00002 -2.07712 D59 -0.21352 0.00000 0.00000 0.00001 0.00001 -0.21352 D60 -2.56588 0.00000 0.00000 0.00001 0.00001 -2.56587 D61 2.31373 0.00000 0.00000 -0.00000 -0.00000 2.31372 D62 -0.03863 0.00000 0.00000 -0.00000 -0.00000 -0.03863 D63 3.13343 0.00000 0.00000 0.00000 0.00000 3.13344 D64 -0.20372 0.00000 0.00000 0.00000 0.00000 -0.20372 D65 -0.02271 0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 -0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84763 -0.00000 0.00000 0.00000 0.00000 -2.84762 D68 0.47167 -0.00000 0.00000 0.00000 0.00000 0.47167 D69 0.48558 0.00000 0.00000 0.00000 0.00000 0.48558 D70 -2.47831 0.00000 0.00000 0.00000 0.00000 -2.47830 D71 -0.25823 -0.00000 0.00000 -0.00000 -0.00000 -0.25824 D72 2.69314 -0.00000 0.00000 -0.00000 -0.00000 2.69313 D73 2.76420 0.00000 0.00000 -0.00001 -0.00001 2.76419 D74 -0.24084 0.00000 0.00000 -0.00000 -0.00000 -0.24084 D75 -0.09336 0.00000 0.00000 0.00006 0.00006 -0.09330 D76 3.02131 0.00000 0.00000 0.00005 0.00005 3.02136 D77 1.24512 0.00000 0.00000 0.00005 0.00005 1.24517 D78 -1.92340 0.00000 0.00000 0.00005 0.00005 -1.92335 D79 -2.68968 0.00000 0.00000 0.00005 0.00005 -2.68963 D80 0.42499 0.00000 0.00000 0.00005 0.00005 0.42503 D81 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D82 -3.13557 -0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.14028 0.00000 0.00000 0.00001 0.00001 3.14029 D84 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00078 D85 -3.13931 -0.00000 0.00000 0.00008 0.00008 -3.13923 D86 0.00227 0.00000 0.00000 0.00008 0.00008 0.00235 D87 0.00173 0.00000 0.00000 0.00009 0.00009 0.00182 D88 -3.13987 0.00000 0.00000 0.00009 0.00009 -3.13978 D89 -3.14139 0.00000 0.00000 0.00001 0.00001 -3.14139 D90 0.00052 0.00000 0.00000 0.00001 0.00001 0.00053 D91 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D92 -3.14107 -0.00000 0.00000 0.00001 0.00001 -3.14106 D93 -3.14152 -0.00000 0.00000 -0.00001 -0.00001 -3.14153 D94 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D97 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D99 3.14099 0.00000 0.00000 -0.00001 -0.00001 3.14098 D100 -0.00040 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D103 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D104 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D105 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D110 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D111 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 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 0.000451 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-4.305545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728883 5.277910 7.316795 2 9 0 -1.125668 7.880391 3.771448 3 9 0 3.832398 9.717960 3.954475 4 8 0 3.138729 5.678170 4.877453 5 1 0 3.377138 5.429818 3.958287 6 7 0 5.322721 7.403078 0.970461 7 7 0 4.498291 5.999965 2.520831 8 7 0 4.998396 7.112407 3.111043 9 7 0 2.016003 7.547893 8.471430 10 7 0 -0.444638 9.372488 15.439457 11 6 0 4.713104 6.224587 1.238901 12 6 0 5.480125 7.934830 2.169642 13 6 0 4.933352 7.261365 4.555570 14 6 0 3.529283 6.988469 5.058565 15 6 0 2.380170 8.045006 4.919185 16 6 0 1.043555 7.521125 4.564388 17 6 0 0.089448 8.349217 4.105327 18 6 0 0.282179 9.779945 4.196255 19 6 0 1.557769 10.217377 4.183422 20 6 0 2.589076 9.396527 4.382497 21 6 0 3.037573 7.616443 6.290604 22 6 0 2.288318 6.928961 7.362209 23 6 0 1.086647 5.483332 8.893711 24 6 0 1.331624 6.744117 9.356561 25 6 0 0.942204 7.293458 10.668421 26 6 0 0.248519 6.521567 11.607221 27 6 0 -0.110306 7.050878 12.833852 28 6 0 0.222727 8.373326 13.143653 29 6 0 0.915510 9.154637 12.214978 30 6 0 1.269220 8.614618 10.990433 31 6 0 -0.146622 8.926251 14.413855 32 1 0 4.420009 5.514108 0.479312 33 1 0 5.925494 8.891602 2.398528 34 1 0 0.837029 6.467224 4.690647 35 1 0 -0.579538 10.399935 4.437389 36 1 0 3.644196 8.421667 6.691010 37 1 0 0.576013 4.668823 9.384845 38 1 0 -0.017222 5.494906 11.384328 39 1 0 -0.647479 6.444846 13.554006 40 1 0 1.173450 10.179532 12.455384 41 1 0 1.805768 9.213446 10.265606 42 1 0 5.276805 8.258729 4.810316 43 1 0 5.594746 6.525063 5.018697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243172 0.000000 3 F 5.953487 5.290801 0.000000 4 O 2.845745 4.925253 4.201544 0.000000 5 H 3.744248 5.129862 4.312242 0.981520 0.000000 6 N 7.596575 7.046636 4.060059 4.796844 4.075064 7 N 5.585002 6.060442 4.040079 2.739639 1.910060 8 N 5.634132 6.207262 2.976548 2.938639 2.485438 9 N 2.562897 5.663080 5.330231 4.203933 5.167919 10 N 9.352402 11.782725 12.260392 11.749232 12.726661 11 C 6.836853 6.576225 4.511501 4.002035 3.132335 12 C 6.901031 6.797445 3.013335 4.231653 3.727853 13 C 4.671946 6.140828 2.758310 2.414702 2.476512 14 C 3.356643 4.911290 2.959901 1.379209 1.913936 15 C 3.718807 3.692601 2.416279 2.485773 2.959134 16 C 3.616274 2.337382 3.602183 2.807891 3.191635 17 C 4.736476 1.344537 3.988219 4.126595 4.399252 18 C 5.665602 2.402249 3.558983 5.044648 5.344063 19 C 5.851977 3.582186 2.340037 4.856492 5.126549 20 C 5.129624 4.058494 1.353651 3.791211 4.066420 21 C 2.869577 4.873233 3.241237 2.400861 3.215017 22 C 1.743846 5.045204 4.666406 2.908899 3.875518 23 C 1.715030 6.072710 7.061676 4.514347 5.441288 24 C 2.543270 6.206682 6.654333 4.946138 5.920546 25 C 3.989324 7.224184 7.701201 6.400719 7.377531 26 C 4.705945 8.070572 9.034690 7.372545 8.335848 27 C 6.079799 9.156758 10.074799 8.703152 9.672939 28 C 6.767746 9.481529 9.963873 9.170442 10.148177 29 C 6.299428 8.779710 8.778467 8.418302 9.386524 30 C 4.984027 7.641225 7.569144 7.034651 8.002333 31 C 8.197327 10.738397 11.218646 10.596534 11.574144 32 H 7.351810 6.869642 5.485837 4.583910 3.632898 33 H 7.406731 7.254402 2.735853 4.923137 4.572845 34 H 3.017701 2.587305 4.481235 2.440354 2.839845 35 H 6.313076 2.662675 4.490376 6.026129 6.370783 36 H 3.734064 5.618579 3.033879 3.327351 4.060819 37 H 2.444776 6.687310 8.098564 5.282318 6.154100 38 H 4.431794 8.054510 9.373178 7.234158 8.165292 39 H 6.775813 9.898883 11.087541 9.497670 10.454934 40 H 7.123167 9.272688 8.918997 9.030484 9.980816 41 H 4.918317 7.248755 6.647716 6.580818 7.521124 42 H 5.268346 6.497234 2.224439 3.351889 3.512467 43 H 4.667070 6.968251 3.799083 2.601768 2.691062 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198773 6.630796 6.149639 0.000000 10 N 15.700091 14.237182 13.664713 7.611656 0.000000 11 C 1.353712 1.319069 2.091538 7.831664 15.432672 12 C 1.321201 2.197962 1.339656 7.201555 14.603345 13 C 3.608974 2.433222 1.453643 4.891522 12.322282 14 C 4.483405 2.890711 2.442642 3.774999 11.368312 15 C 4.966195 3.797463 3.315754 3.605299 10.973508 16 C 5.589410 4.292464 4.233206 4.026332 11.131460 17 C 6.173306 5.240945 5.159077 4.839069 11.392754 18 C 6.439123 5.905159 5.525953 5.124970 11.274036 19 C 5.693703 5.403466 4.756969 5.071798 11.463935 20 C 4.805064 4.318279 3.555084 4.523852 11.465617 21 C 5.794079 4.354066 3.769415 2.409212 9.945401 22 C 7.091320 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247055 7.169024 2.303136 7.766413 24 C 9.310733 7.570254 7.251713 1.377638 6.860399 25 C 10.641963 8.983435 8.579012 2.458567 5.385952 26 C 11.818005 10.044655 9.751690 3.743064 4.826412 27 C 13.053040 11.344689 10.983425 4.878416 3.505829 28 C 13.233969 11.694342 11.182585 5.072164 2.591219 29 C 12.203714 10.805774 10.184415 4.219818 3.506384 30 C 10.876513 9.433846 8.845800 2.835659 4.827577 31 C 14.593101 13.098945 12.550490 6.472189 1.157498 32 H 2.150424 2.099996 3.132906 8.590079 16.197463 33 H 2.149049 3.226985 2.129020 7.346415 14.521559 34 H 5.902291 4.281503 4.497598 4.105135 11.208039 35 H 7.472443 6.986936 6.609114 5.580722 11.050763 36 H 6.048111 4.897398 4.045267 2.566006 9.703502 37 H 10.040381 8.016912 8.055381 3.346183 7.734631 38 H 11.857687 9.960247 9.809178 4.102893 5.626935 39 H 13.960913 12.182274 11.890207 5.843238 3.488146 40 H 12.523123 11.279126 10.552449 4.848434 3.489157 41 H 10.101787 8.806683 8.111412 2.457099 5.644321 42 H 3.934302 3.309055 2.068598 4.953975 12.122459 43 H 4.151280 2.777998 2.083207 5.076904 12.376358 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538733 0.000000 14 C 4.071214 3.612100 1.516208 0.000000 15 C 4.722393 4.145099 2.695375 1.567213 0.000000 16 C 5.119127 5.058568 3.898471 2.589745 1.478808 17 C 5.840260 5.742647 4.984933 3.820048 2.449963 18 C 6.404656 5.876245 5.301488 4.368021 2.816773 19 C 5.879516 4.964898 4.502340 3.883116 2.436573 20 C 4.945189 3.923194 3.175611 2.672041 1.469111 21 C 5.501306 4.801017 2.594302 1.467668 1.580075 22 C 6.623490 6.177553 3.870907 2.617309 2.687445 23 C 8.502750 8.397952 6.064487 4.789598 4.902268 24 C 8.809127 8.383297 6.024077 4.833444 4.741526 25 C 10.211661 9.655741 7.300496 6.185182 5.973800 26 C 11.292598 10.882780 8.498279 7.339366 7.182940 27 C 12.585345 12.073097 9.696017 8.585195 8.356597 28 C 12.903631 12.176265 9.858074 8.844195 8.509068 29 C 11.978363 11.101010 8.854043 7.920754 7.523637 30 C 10.614375 9.797968 7.527590 6.552808 6.198283 31 C 14.300186 13.511622 11.214444 10.236636 9.864584 32 H 1.080583 3.137030 4.464561 4.892514 5.502622 33 H 3.150809 1.079886 2.880078 4.054571 4.431677 34 H 5.195900 5.483400 4.174778 2.766819 2.218762 35 H 7.461629 6.923795 6.344805 5.376464 3.812832 36 H 5.974547 4.904122 2.751060 2.175347 2.208846 37 H 9.267811 9.315378 7.002112 5.728809 5.881812 38 H 11.217758 11.003840 8.617453 7.404303 7.351773 39 H 13.433025 13.014274 10.619992 9.482266 9.289096 40 H 12.408877 11.374649 9.222778 8.393197 7.925067 41 H 9.943202 8.982226 6.796831 5.918977 5.502673 42 H 4.148554 2.668222 1.085169 2.174631 2.906548 43 H 3.892870 3.180833 1.092735 2.117185 3.557194 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771159 2.377412 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639132 3.742171 4.081573 3.659904 2.647777 22 C 3.118958 4.178449 4.709137 4.631638 3.880467 23 C 4.785133 5.668891 6.416709 6.694771 6.158039 24 C 4.863297 5.629815 6.078351 6.235066 5.775619 25 C 6.109119 6.701943 6.964710 7.140269 6.829929 26 C 7.157702 7.722954 8.095713 8.395590 8.120359 27 C 8.362808 8.826819 9.066969 9.361577 9.176826 28 C 8.660474 9.039342 9.057486 9.244923 9.132602 29 C 7.824084 8.191308 8.067964 8.126980 8.012933 30 C 6.522324 6.990492 6.963698 6.999106 6.783673 31 C 10.020125 10.327364 10.262164 10.451493 10.408330 32 H 5.667133 6.319777 7.009612 6.635780 5.801753 33 H 5.513845 6.104652 5.988989 4.901077 3.914431 34 H 1.081343 2.107931 3.395056 3.852322 3.427162 35 H 3.307280 2.182488 1.088617 2.160071 3.324147 36 H 3.478051 4.396277 4.401351 3.723675 2.718983 37 H 5.620590 6.454096 7.289127 7.668448 7.171269 38 H 7.193219 7.819356 8.373744 8.754163 8.428587 39 H 9.210386 9.666810 9.977707 10.339388 10.163871 40 H 8.327775 8.616762 8.316685 8.280972 8.233384 41 H 5.995732 6.453037 6.283253 6.169468 5.937850 42 H 4.304062 5.235826 5.257134 4.249768 2.949830 43 H 4.681013 5.871124 6.284429 5.534262 4.205248 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478225 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484392 1.398604 31 C 8.822805 7.722940 6.621679 5.702906 4.228454 32 H 6.332618 7.343036 9.050654 9.479271 10.912340 33 H 5.011425 6.459036 8.787386 8.609852 9.786643 34 H 2.953466 3.075171 4.323898 4.700217 6.035520 35 H 4.926025 5.369062 6.841635 6.419953 7.126827 36 H 1.084759 2.125344 4.475127 3.907342 4.938969 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931731 6.144069 5.894688 4.629233 3.402371 41 H 4.457398 3.725781 4.038933 2.673717 2.143445 42 H 2.760062 4.148674 6.475675 6.206999 7.351048 43 H 3.057449 4.072794 6.035221 6.085989 7.359074 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248398 13.644700 12.777356 11.402819 33 H 11.074527 12.194882 12.175709 11.024148 9.776422 34 H 6.941778 8.218873 8.686996 7.990238 6.669736 35 H 8.193528 9.051903 8.974955 8.017283 7.039009 36 H 6.269779 7.328701 7.303793 6.204611 4.915565 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397453 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631298 9.739455 9.746863 8.640172 7.374363 43 H 8.484739 9.690240 9.914110 8.977549 7.664075 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462536 4.166214 0.000000 34 H 10.077457 5.610839 6.084726 0.000000 35 H 10.094010 8.033252 6.981938 4.187722 0.000000 36 H 8.617844 6.902244 4.883704 3.962510 5.179989 37 H 6.628637 9.736494 9.759992 5.033674 7.658868 38 H 4.579182 11.773222 11.295930 6.817661 8.522644 39 H 2.673493 14.053231 13.177074 8.986845 9.937809 40 H 2.673744 13.256418 11.197368 8.613103 8.210347 41 H 4.593721 10.783825 8.886318 6.289702 6.408241 42 H 11.049303 5.198523 2.576441 4.789094 6.246646 43 H 11.269339 4.796671 3.546152 4.769364 7.312615 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633185 2.243273 0.000000 39 H 8.332287 4.693942 2.450941 0.000000 40 H 6.513270 6.336644 4.950816 4.297747 0.000000 41 H 4.096885 4.789743 4.289799 4.949459 2.475536 42 H 2.495790 7.477378 8.881614 10.716315 8.886736 43 H 3.193491 6.906269 8.548489 10.574654 9.391875 41 42 43 41 H 0.000000 42 H 6.536036 0.000000 43 H 7.008124 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200924 0.0637573 0.0616287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3203524746 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-50886.chk" B after Tr= -0.000021 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1745 1239. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1031 316. Error on total polarization charges = 0.01006 SCF Done: E(RCAM-B3LYP) = -1754.11892549 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 -0.000001004 0.000000197 -0.000000498 2 9 0.000000692 0.000001991 -0.000000478 3 9 0.000001341 -0.000000164 0.000000691 4 8 -0.000000519 -0.000000056 -0.000000108 5 1 -0.000000431 0.000000106 -0.000000244 6 7 0.000000814 -0.000000265 0.000000639 7 7 0.000000019 -0.000000208 0.000000108 8 7 0.000000473 -0.000000523 0.000000424 9 7 -0.000000194 -0.000000181 -0.000000018 10 7 -0.000000730 -0.000000278 0.000000397 11 6 0.000000413 0.000000130 0.000000007 12 6 0.000000838 -0.000000395 0.000000391 13 6 0.000000285 -0.000000733 0.000000330 14 6 0.000000288 -0.000000138 0.000000140 15 6 0.000000384 0.000000209 0.000000166 16 6 0.000000428 0.000000845 -0.000000204 17 6 0.000000573 0.000001386 -0.000000172 18 6 0.000001300 0.000001289 0.000000072 19 6 0.000001685 0.000000675 0.000000448 20 6 0.000001115 0.000000328 0.000000370 21 6 0.000000010 -0.000000185 0.000000018 22 6 -0.000000343 -0.000000198 -0.000000120 23 6 -0.000001298 -0.000000009 -0.000000522 24 6 -0.000000703 -0.000000160 -0.000000328 25 6 -0.000000729 -0.000000237 -0.000000269 26 6 -0.000001260 -0.000000127 -0.000000371 27 6 -0.000001153 -0.000000132 -0.000000475 28 6 -0.000000636 -0.000000229 -0.000000083 29 6 -0.000000239 -0.000000575 0.000000137 30 6 -0.000000196 -0.000000189 0.000000126 31 6 -0.000000482 -0.000000782 -0.000000808 32 1 0.000000149 0.000000236 0.000000012 33 1 0.000001276 -0.000000746 0.000000842 34 1 -0.000000127 0.000000948 -0.000000395 35 1 0.000001502 0.000001572 0.000000055 36 1 0.000000358 -0.000000581 0.000000388 37 1 -0.000001577 0.000000220 -0.000000789 38 1 -0.000001573 0.000000089 -0.000000736 39 1 -0.000001527 -0.000000067 -0.000000686 40 1 0.000000218 -0.000000626 0.000000311 41 1 0.000000149 -0.000000495 0.000000258 42 1 0.000000620 -0.000000898 0.000000613 43 1 -0.000000210 -0.000001043 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001991 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 0.000000541 RMS 0.000000055 Search for a local minimum. Step number 246 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 2.73D-12 DEPred=-4.31D-11 R=-6.34D-02 Trust test=-6.34D-02 RLast= 2.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00061 0.00214 0.00276 0.00388 0.00998 Eigenvalues --- 0.01211 0.01526 0.01581 0.01629 0.01824 Eigenvalues --- 0.01876 0.01967 0.01991 0.02050 0.02117 Eigenvalues --- 0.02140 0.02170 0.02189 0.02195 0.02218 Eigenvalues --- 0.02233 0.02240 0.02257 0.02310 0.02457 Eigenvalues --- 0.02464 0.02542 0.02592 0.02653 0.02885 Eigenvalues --- 0.03366 0.03876 0.04331 0.05364 0.05619 Eigenvalues --- 0.05812 0.05883 0.06642 0.06749 0.07516 Eigenvalues --- 0.07833 0.08641 0.09200 0.10195 0.12638 Eigenvalues --- 0.13152 0.14366 0.15844 0.15884 0.15951 Eigenvalues --- 0.15999 0.16007 0.16025 0.16054 0.16148 Eigenvalues --- 0.16812 0.17866 0.19866 0.20578 0.21290 Eigenvalues --- 0.22019 0.22540 0.22838 0.22915 0.24008 Eigenvalues --- 0.24291 0.24341 0.24490 0.24827 0.25006 Eigenvalues --- 0.25258 0.25922 0.26184 0.27402 0.28405 Eigenvalues --- 0.29562 0.29958 0.31402 0.32011 0.32522 Eigenvalues --- 0.33229 0.33885 0.34514 0.35047 0.35125 Eigenvalues --- 0.35313 0.35369 0.35433 0.35472 0.35489 Eigenvalues --- 0.35548 0.35668 0.35785 0.35865 0.35991 Eigenvalues --- 0.36041 0.36237 0.36942 0.40958 0.42561 Eigenvalues --- 0.42775 0.44073 0.44858 0.46066 0.46645 Eigenvalues --- 0.47007 0.48282 0.48539 0.49749 0.50037 Eigenvalues --- 0.51162 0.52084 0.52133 0.53267 0.54257 Eigenvalues --- 0.55045 0.56316 0.57284 0.59651 0.60730 Eigenvalues --- 0.65055 0.67868 1.42527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.68742598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50262 0.49738 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29539 -0.00000 -0.00000 0.00000 -0.00000 3.29539 R2 3.24094 0.00000 0.00000 0.00000 0.00000 3.24094 R3 2.54081 -0.00000 -0.00000 0.00000 -0.00000 2.54081 R4 2.55803 -0.00000 0.00000 -0.00000 0.00000 2.55803 R5 1.85480 0.00000 -0.00000 0.00000 0.00000 1.85480 R6 2.60633 -0.00000 -0.00000 -0.00000 -0.00000 2.60633 R7 2.55814 -0.00000 -0.00000 -0.00000 -0.00000 2.55814 R8 2.49671 -0.00000 -0.00000 -0.00000 -0.00000 2.49671 R9 2.56055 0.00000 0.00000 -0.00000 0.00000 2.56055 R10 2.49268 0.00000 0.00000 0.00000 0.00000 2.49268 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.74699 0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45490 0.00000 0.00000 -0.00000 0.00000 2.45490 R14 2.60336 0.00000 0.00000 0.00000 0.00000 2.60336 R15 2.18735 0.00000 0.00000 0.00000 0.00000 2.18736 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 2.86522 0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05067 0.00000 -0.00000 0.00000 -0.00000 2.05067 R20 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R21 2.96160 -0.00000 0.00000 -0.00000 0.00000 2.96160 R22 2.77349 -0.00000 -0.00000 0.00000 -0.00000 2.77349 R23 2.79454 0.00000 -0.00000 0.00000 -0.00000 2.79454 R24 2.77622 -0.00000 -0.00000 0.00000 -0.00000 2.77622 R25 2.98591 -0.00000 -0.00000 -0.00000 -0.00000 2.98591 R26 2.54011 0.00000 0.00000 -0.00000 0.00000 2.54011 R27 2.04344 0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73351 -0.00000 -0.00000 0.00000 -0.00000 2.73351 R29 2.54843 0.00000 0.00000 -0.00000 0.00000 2.54843 R30 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R31 2.51910 -0.00000 0.00000 -0.00000 0.00000 2.51910 R32 2.79165 0.00000 -0.00000 0.00000 0.00000 2.79165 R33 2.04990 -0.00000 -0.00000 0.00000 -0.00000 2.04990 R34 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 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 2.64451 0.00000 0.00000 0.00000 0.00000 2.64451 R38 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R41 2.64275 -0.00000 0.00000 0.00000 0.00000 2.64275 R42 2.04794 -0.00000 -0.00000 0.00000 -0.00000 2.04794 R43 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64077 R44 2.70934 -0.00000 -0.00000 -0.00000 -0.00000 2.70934 R45 2.61592 -0.00000 -0.00000 -0.00000 -0.00000 2.61592 R46 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 A1 1.55358 0.00000 0.00000 -0.00000 0.00000 1.55358 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 1.79676 0.00000 0.00000 0.00000 0.00000 1.79676 A4 1.79611 -0.00000 -0.00000 0.00000 -0.00000 1.79611 A5 1.90778 -0.00000 -0.00000 -0.00000 -0.00000 1.90778 A6 2.09494 0.00000 -0.00000 0.00000 0.00000 2.09494 A7 2.28035 0.00000 0.00000 -0.00000 0.00000 2.28035 A8 1.95493 -0.00000 -0.00000 -0.00000 -0.00000 1.95493 A9 1.99797 0.00000 0.00000 -0.00000 0.00000 1.99797 A10 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A11 2.12588 -0.00000 -0.00000 -0.00000 -0.00000 2.12588 A12 1.92612 -0.00000 -0.00000 0.00000 -0.00000 1.92612 A13 2.21193 0.00000 0.00000 -0.00000 0.00000 2.21193 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93121 0.00000 -0.00000 0.00000 -0.00000 1.93121 A16 1.88946 -0.00000 0.00000 -0.00000 0.00000 1.88946 A17 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A18 1.96128 0.00000 0.00000 -0.00000 0.00000 1.96128 A19 1.87404 -0.00000 -0.00000 -0.00000 -0.00000 1.87404 A20 1.90523 0.00000 0.00000 -0.00000 0.00000 1.90523 A21 1.97106 0.00000 -0.00000 0.00000 -0.00000 1.97106 A22 2.00552 -0.00000 -0.00000 0.00000 -0.00000 2.00552 A23 2.00629 -0.00000 -0.00000 0.00000 -0.00000 2.00629 A24 2.12722 0.00000 0.00000 -0.00000 0.00000 2.12722 A25 2.10799 0.00000 0.00000 -0.00000 0.00000 2.10799 A26 2.03223 0.00000 -0.00000 0.00000 -0.00000 2.03223 A27 2.15127 -0.00000 -0.00000 0.00000 -0.00000 2.15126 A28 1.94634 0.00000 0.00000 -0.00000 0.00000 1.94635 A29 2.08083 0.00000 0.00000 -0.00000 0.00000 2.08083 A30 2.10300 -0.00000 -0.00000 0.00000 -0.00000 2.10300 A31 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A32 2.08275 0.00000 0.00000 -0.00000 0.00000 2.08275 A33 2.09987 0.00000 -0.00000 0.00000 -0.00000 2.09987 A34 2.10770 0.00000 -0.00000 0.00000 -0.00000 2.10770 A35 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 A36 2.08667 -0.00000 0.00000 -0.00000 0.00000 2.08667 A37 2.03338 -0.00000 0.00000 -0.00000 0.00000 2.03338 A38 2.06208 -0.00000 -0.00000 0.00000 -0.00000 2.06208 A39 2.17257 0.00000 -0.00000 0.00000 0.00000 2.17257 A40 2.13013 0.00000 -0.00000 0.00000 -0.00000 2.13013 A41 2.05395 -0.00000 -0.00000 0.00000 -0.00000 2.05395 A42 2.11432 0.00000 -0.00000 0.00000 -0.00000 2.11432 A43 2.10717 0.00000 0.00000 -0.00000 0.00000 2.10717 A44 2.18920 0.00000 0.00000 -0.00000 0.00000 2.18920 A45 2.02652 -0.00000 -0.00000 0.00000 -0.00000 2.02652 A46 2.14695 -0.00000 0.00000 -0.00000 0.00000 2.14695 A47 1.93019 0.00000 -0.00000 0.00000 -0.00000 1.93019 A48 1.94048 -0.00000 -0.00000 0.00000 -0.00000 1.94048 A49 1.98895 -0.00000 -0.00000 0.00000 -0.00000 1.98895 A50 2.19497 0.00000 0.00000 -0.00000 0.00000 2.19497 A51 2.09899 -0.00000 -0.00000 0.00000 -0.00000 2.09899 A52 1.93387 -0.00000 -0.00000 -0.00000 -0.00000 1.93387 A53 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A54 2.24904 0.00000 0.00000 -0.00000 0.00000 2.24904 A55 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A56 2.07766 -0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.21214 -0.00000 -0.00000 -0.00000 -0.00000 2.21214 A58 2.12028 0.00000 0.00000 -0.00000 -0.00000 2.12028 A59 2.08862 0.00000 -0.00000 0.00000 -0.00000 2.08862 A60 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A61 2.10877 -0.00000 -0.00000 0.00000 -0.00000 2.10877 A62 2.10150 0.00000 -0.00000 -0.00000 -0.00000 2.10150 A63 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A64 2.09036 0.00000 -0.00000 -0.00000 -0.00000 2.09036 A65 2.09885 -0.00000 0.00000 -0.00000 0.00000 2.09885 A66 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A67 2.09387 0.00000 0.00000 0.00000 0.00000 2.09387 A68 2.09394 -0.00000 -0.00000 -0.00000 -0.00000 2.09394 A69 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A70 2.09028 0.00000 -0.00000 0.00000 -0.00000 2.09028 A71 2.09355 0.00000 -0.00000 -0.00000 -0.00000 2.09355 A72 2.09935 -0.00000 0.00000 -0.00000 0.00000 2.09935 A73 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10881 A74 2.07633 0.00000 -0.00000 0.00000 -0.00000 2.07633 A75 2.09804 0.00000 0.00000 0.00000 0.00000 2.09804 A76 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A77 3.14186 0.00000 0.00000 -0.00000 0.00000 3.14186 D1 0.00933 0.00000 0.00000 -0.00000 0.00000 0.00934 D2 3.12547 0.00000 0.00000 -0.00000 0.00000 3.12548 D3 -0.00799 -0.00000 -0.00000 0.00000 -0.00000 -0.00799 D4 3.13973 0.00000 0.00000 0.00000 0.00001 3.13974 D5 -0.81310 -0.00000 -0.00000 -0.00000 -0.00000 -0.81310 D6 1.73458 -0.00000 -0.00000 -0.00000 -0.00000 1.73458 D7 2.95564 -0.00000 -0.00000 -0.00000 -0.00000 2.95564 D8 -0.00823 -0.00000 -0.00000 0.00000 -0.00000 -0.00823 D9 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D10 0.00775 0.00000 0.00000 -0.00000 0.00000 0.00775 D11 -3.13155 -0.00000 -0.00000 -0.00000 -0.00000 -3.13155 D12 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D13 3.12661 -0.00000 -0.00000 0.00000 -0.00000 3.12661 D14 0.00524 -0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00513 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D17 3.13428 0.00000 0.00000 0.00000 0.00000 3.13428 D18 -3.12968 0.00000 0.00000 -0.00000 0.00000 -3.12968 D19 0.00972 0.00000 0.00000 -0.00000 0.00000 0.00972 D20 -0.87137 -0.00000 -0.00000 0.00000 0.00000 -0.87137 D21 -3.02772 -0.00000 -0.00000 0.00000 0.00000 -3.02772 D22 1.18530 -0.00000 -0.00000 0.00000 -0.00000 1.18530 D23 2.25165 -0.00000 -0.00001 0.00000 -0.00000 2.25165 D24 0.09530 -0.00000 -0.00001 0.00000 -0.00000 0.09530 D25 -1.97487 -0.00000 -0.00001 0.00000 -0.00000 -1.97487 D26 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D27 -3.12561 -0.00000 -0.00000 0.00000 -0.00000 -3.12561 D28 0.00156 -0.00000 -0.00000 0.00000 0.00000 0.00156 D29 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D30 1.14929 -0.00000 0.00000 -0.00000 0.00000 1.14929 D31 -1.35165 0.00000 0.00000 -0.00000 0.00000 -1.35165 D32 -2.66014 0.00000 0.00000 -0.00000 0.00000 -2.66014 D33 -3.01954 -0.00000 0.00000 -0.00000 0.00000 -3.01953 D34 0.76271 0.00000 0.00000 -0.00000 0.00000 0.76272 D35 -0.54578 -0.00000 0.00000 -0.00000 0.00000 -0.54578 D36 -0.92431 -0.00000 0.00000 -0.00000 0.00000 -0.92431 D37 2.85794 0.00000 0.00000 -0.00000 0.00000 2.85794 D38 1.54945 -0.00000 0.00000 -0.00000 0.00000 1.54945 D39 -0.03862 -0.00000 -0.00000 0.00000 -0.00000 -0.03862 D40 -2.56382 -0.00000 -0.00000 0.00000 -0.00000 -2.56382 D41 2.45078 -0.00000 -0.00001 0.00000 -0.00000 2.45078 D42 -0.07442 -0.00000 -0.00000 0.00000 -0.00000 -0.07442 D43 0.10017 -0.00000 0.00000 -0.00000 0.00000 0.10018 D44 2.67303 -0.00000 0.00000 -0.00000 0.00000 2.67303 D45 -2.36108 -0.00000 0.00000 -0.00000 0.00000 -2.36108 D46 0.21177 -0.00000 0.00000 -0.00000 -0.00000 0.21177 D47 -2.85493 0.00000 0.00001 -0.00000 0.00000 -2.85492 D48 0.30108 0.00000 0.00000 -0.00000 0.00000 0.30108 D49 -0.25974 0.00000 0.00000 -0.00000 0.00000 -0.25974 D50 2.89626 -0.00000 0.00000 -0.00000 0.00000 2.89626 D51 2.31862 0.00000 0.00001 -0.00000 0.00000 2.31863 D52 -0.80856 0.00000 0.00000 -0.00000 0.00000 -0.80855 D53 0.03503 -0.00000 -0.00001 0.00000 -0.00001 0.03503 D54 3.04467 0.00000 -0.00001 0.00000 -0.00000 3.04466 D55 -2.51649 -0.00000 -0.00001 0.00000 -0.00000 -2.51650 D56 0.49314 -0.00000 -0.00000 0.00000 -0.00000 0.49314 D57 1.19643 -0.00000 -0.00001 0.00000 -0.00001 1.19643 D58 -2.07712 -0.00000 -0.00001 0.00000 -0.00000 -2.07712 D59 -0.21352 -0.00000 -0.00000 0.00000 -0.00000 -0.21352 D60 -2.56587 -0.00000 -0.00000 0.00000 -0.00000 -2.56587 D61 2.31372 -0.00000 0.00000 0.00000 0.00000 2.31372 D62 -0.03863 0.00000 0.00000 0.00000 0.00000 -0.03863 D63 3.13344 -0.00000 -0.00000 0.00000 -0.00000 3.13344 D64 -0.20372 0.00000 -0.00000 0.00000 -0.00000 -0.20372 D65 -0.02271 -0.00000 0.00000 -0.00000 -0.00000 -0.02271 D66 2.92332 0.00000 0.00000 -0.00000 -0.00000 2.92332 D67 -2.84762 0.00000 -0.00000 0.00000 -0.00000 -2.84762 D68 0.47167 0.00000 -0.00000 0.00000 -0.00000 0.47167 D69 0.48558 -0.00000 -0.00000 0.00000 -0.00000 0.48558 D70 -2.47830 -0.00000 -0.00000 0.00000 -0.00000 -2.47831 D71 -0.25824 0.00000 0.00000 -0.00000 0.00000 -0.25824 D72 2.69313 0.00000 0.00000 -0.00000 0.00000 2.69313 D73 2.76419 -0.00000 0.00000 -0.00000 0.00000 2.76419 D74 -0.24084 -0.00000 0.00000 -0.00000 0.00000 -0.24084 D75 -0.09330 -0.00000 -0.00003 0.00001 -0.00002 -0.09331 D76 3.02136 -0.00000 -0.00003 0.00001 -0.00001 3.02135 D77 1.24517 -0.00000 -0.00003 0.00001 -0.00001 1.24516 D78 -1.92335 -0.00000 -0.00002 0.00001 -0.00001 -1.92336 D79 -2.68963 -0.00000 -0.00003 0.00001 -0.00001 -2.68964 D80 0.42503 -0.00000 -0.00002 0.00001 -0.00001 0.42502 D81 0.00549 0.00000 0.00000 -0.00000 0.00000 0.00549 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14029 -0.00000 -0.00001 -0.00000 -0.00001 3.14029 D84 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D85 -3.13923 -0.00000 -0.00004 -0.00001 -0.00005 -3.13928 D86 0.00235 -0.00000 -0.00004 -0.00001 -0.00005 0.00230 D87 0.00182 -0.00000 -0.00004 -0.00001 -0.00005 0.00177 D88 -3.13978 -0.00000 -0.00004 -0.00001 -0.00005 -3.13983 D89 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D90 0.00053 -0.00000 -0.00001 -0.00000 -0.00001 0.00052 D91 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D92 -3.14106 -0.00000 -0.00000 -0.00000 -0.00001 -3.14107 D93 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D94 0.00005 -0.00000 0.00000 -0.00000 0.00000 0.00006 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D97 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14099 D100 -0.00040 -0.00000 0.00000 0.00000 0.00000 -0.00040 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D103 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D104 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D105 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D108 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14136 0.00000 0.00000 -0.00000 0.00000 3.14136 D111 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 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 0.000208 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.779961D-11 Optimization stopped. -- Number of steps exceeded, NStep= 246 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7438 -DE/DX = 0.0 ! ! R2 R(1,23) 1.715 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3445 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3537 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9815 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3792 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3537 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3212 -DE/DX = 0.0 ! ! R9 R(7,8) 1.355 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3191 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3397 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4536 -DE/DX = 0.0 ! ! R13 R(9,22) 1.2991 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3776 -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) 1.0852 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0927 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5672 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4677 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4788 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4691 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5801 -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) 1.4465 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3486 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0886 -DE/DX = 0.0 ! ! R31 R(19,20) 1.333 -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) 1.3974 -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) 89.0136 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.1322 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.9469 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.9093 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3078 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.031 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.6543 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0094 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.4752 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.7207 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.8041 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3586 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7343 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.907 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.65 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.2582 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.9678 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.3729 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.3747 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.1618 -DE/DX = 0.0 ! ! A21 A(4,14,13) 112.9332 -DE/DX = 0.0 ! ! A22 A(4,14,15) 114.9079 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.9519 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.8806 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.7787 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.4382 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.2584 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.5174 -DE/DX = 0.0 ! ! A29 A(16,15,21) 119.2228 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.4928 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3482 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.3328 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.3139 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.7625 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.7447 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.5575 -DE/DX = 0.0 ! ! A37 A(17,18,19) 116.5038 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.1487 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.4792 -DE/DX = 0.0 ! ! A40 A(18,19,20) 122.0475 -DE/DX = 0.0 ! ! A41 A(3,20,15) 117.6824 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.1414 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.7322 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.4318 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.1112 -DE/DX = 0.0 ! ! A46 A(15,21,22) 123.0113 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.592 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.1814 -DE/DX = 0.0 ! ! A49 A(1,22,9) 113.9585 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.7623 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.2632 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.8024 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.3363 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.8602 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.213 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0409 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.7461 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.4828 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6693 -DE/DX = 0.0 ! ! A60 A(26,25,30) 118.8479 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.8233 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.407 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.7696 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.7687 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.2552 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.9762 -DE/DX = 0.0 ! ! A67 A(27,28,29) 119.9699 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.9737 -DE/DX = 0.0 ! ! A69 A(29,28,31) 120.0564 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.7644 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.9515 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.2841 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.8259 -DE/DX = 0.0 ! ! A74 A(25,30,41) 118.9651 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.209 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9952 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0152 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.5349 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.0766 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.4579 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.8937 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -46.5872 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 99.3841 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 169.3456 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4714 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5624 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.4439 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.4246 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0028 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.1417 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.733 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.2937 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.5808 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.3174 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.5572 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -49.9257 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -173.4757 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 67.9125 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 129.01 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 5.46 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -113.1518 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.4544 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.0844 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) 0.0893 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.938 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.8494 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -77.4436 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -152.4148 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -173.0066 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 43.7004 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -31.2708 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.9589 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 163.7481 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 88.7769 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.2129 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.8959 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.4191 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -4.2639 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 5.7397 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 153.1533 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -135.2799 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 12.1337 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -163.575 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 17.2507 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -14.8821 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 165.9436 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 132.8476 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -46.3267 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 2.0068 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 174.4463 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -144.1847 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 28.2548 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 68.5501 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -119.0104 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -12.2336 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -147.0138 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 132.5667 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -2.2135 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.5327 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.6722 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.3012 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.4939 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -163.1569 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 27.0248 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 27.8219 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -141.9964 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -14.7959 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 154.3051 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 158.3767 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -13.7993 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -5.3464 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 173.1107 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 71.3423 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -110.2006 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -154.1051 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 24.3521 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.3148 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.6554 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) 179.9252 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) -0.0451 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -179.8677 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 0.132 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 0.1013 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -179.8991 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.9883 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.0298 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.012 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.9698 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) -179.9962 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) 0.0032 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) 0.0035 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) -179.9972 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.0168 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) 179.9951 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.9653 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.0228 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) 0.0062 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9797 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.9943 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) 0.0085 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.0091 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) 179.9988 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9949 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0153 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) -0.0139 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9867 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) 179.9964 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) -0.003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728883 5.277910 7.316795 2 9 0 -1.125668 7.880391 3.771448 3 9 0 3.832398 9.717960 3.954475 4 8 0 3.138729 5.678170 4.877453 5 1 0 3.377138 5.429818 3.958287 6 7 0 5.322721 7.403078 0.970461 7 7 0 4.498291 5.999965 2.520831 8 7 0 4.998396 7.112407 3.111043 9 7 0 2.016003 7.547893 8.471430 10 7 0 -0.444638 9.372488 15.439457 11 6 0 4.713104 6.224587 1.238901 12 6 0 5.480125 7.934830 2.169642 13 6 0 4.933352 7.261365 4.555570 14 6 0 3.529283 6.988469 5.058565 15 6 0 2.380170 8.045006 4.919185 16 6 0 1.043555 7.521125 4.564388 17 6 0 0.089448 8.349217 4.105327 18 6 0 0.282179 9.779945 4.196255 19 6 0 1.557769 10.217377 4.183422 20 6 0 2.589076 9.396527 4.382497 21 6 0 3.037573 7.616443 6.290604 22 6 0 2.288318 6.928961 7.362209 23 6 0 1.086647 5.483332 8.893711 24 6 0 1.331624 6.744117 9.356561 25 6 0 0.942204 7.293458 10.668421 26 6 0 0.248519 6.521567 11.607221 27 6 0 -0.110306 7.050878 12.833852 28 6 0 0.222727 8.373326 13.143653 29 6 0 0.915510 9.154637 12.214978 30 6 0 1.269220 8.614618 10.990433 31 6 0 -0.146622 8.926251 14.413855 32 1 0 4.420009 5.514108 0.479312 33 1 0 5.925494 8.891602 2.398528 34 1 0 0.837029 6.467224 4.690647 35 1 0 -0.579538 10.399935 4.437389 36 1 0 3.644196 8.421667 6.691010 37 1 0 0.576013 4.668823 9.384845 38 1 0 -0.017222 5.494906 11.384328 39 1 0 -0.647479 6.444846 13.554006 40 1 0 1.173450 10.179532 12.455384 41 1 0 1.805768 9.213446 10.265606 42 1 0 5.276805 8.258729 4.810316 43 1 0 5.594746 6.525063 5.018697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.243172 0.000000 3 F 5.953487 5.290801 0.000000 4 O 2.845745 4.925253 4.201544 0.000000 5 H 3.744248 5.129862 4.312242 0.981520 0.000000 6 N 7.596575 7.046636 4.060059 4.796844 4.075064 7 N 5.585002 6.060442 4.040079 2.739639 1.910060 8 N 5.634132 6.207262 2.976548 2.938639 2.485438 9 N 2.562897 5.663080 5.330231 4.203933 5.167919 10 N 9.352402 11.782725 12.260392 11.749232 12.726661 11 C 6.836853 6.576225 4.511501 4.002035 3.132335 12 C 6.901031 6.797445 3.013335 4.231653 3.727853 13 C 4.671946 6.140828 2.758310 2.414702 2.476512 14 C 3.356643 4.911290 2.959901 1.379209 1.913936 15 C 3.718807 3.692601 2.416279 2.485773 2.959134 16 C 3.616274 2.337382 3.602183 2.807891 3.191635 17 C 4.736476 1.344537 3.988219 4.126595 4.399252 18 C 5.665602 2.402249 3.558983 5.044648 5.344063 19 C 5.851977 3.582186 2.340037 4.856492 5.126549 20 C 5.129624 4.058494 1.353651 3.791211 4.066420 21 C 2.869577 4.873233 3.241237 2.400861 3.215017 22 C 1.743846 5.045204 4.666406 2.908899 3.875518 23 C 1.715030 6.072710 7.061676 4.514347 5.441288 24 C 2.543270 6.206682 6.654333 4.946138 5.920546 25 C 3.989324 7.224184 7.701201 6.400719 7.377531 26 C 4.705945 8.070572 9.034690 7.372545 8.335848 27 C 6.079799 9.156758 10.074799 8.703152 9.672939 28 C 6.767746 9.481529 9.963873 9.170442 10.148177 29 C 6.299428 8.779710 8.778467 8.418302 9.386524 30 C 4.984027 7.641225 7.569144 7.034651 8.002333 31 C 8.197327 10.738397 11.218646 10.596534 11.574144 32 H 7.351810 6.869642 5.485837 4.583910 3.632898 33 H 7.406731 7.254402 2.735853 4.923137 4.572845 34 H 3.017701 2.587305 4.481235 2.440354 2.839845 35 H 6.313076 2.662675 4.490376 6.026129 6.370783 36 H 3.734064 5.618579 3.033879 3.327351 4.060819 37 H 2.444776 6.687310 8.098564 5.282318 6.154100 38 H 4.431794 8.054510 9.373178 7.234158 8.165292 39 H 6.775813 9.898883 11.087541 9.497670 10.454934 40 H 7.123167 9.272688 8.918997 9.030484 9.980816 41 H 4.918317 7.248755 6.647716 6.580818 7.521124 42 H 5.268346 6.497234 2.224439 3.351889 3.512467 43 H 4.667070 6.968251 3.799083 2.601768 2.691062 6 7 8 9 10 6 N 0.000000 7 N 2.247679 0.000000 8 N 2.184437 1.354984 0.000000 9 N 8.198773 6.630796 6.149639 0.000000 10 N 15.700091 14.237182 13.664713 7.611656 0.000000 11 C 1.353712 1.319069 2.091538 7.831664 15.432672 12 C 1.321201 2.197962 1.339656 7.201555 14.603345 13 C 3.608974 2.433222 1.453643 4.891522 12.322282 14 C 4.483405 2.890711 2.442642 3.774999 11.368312 15 C 4.966195 3.797463 3.315754 3.605299 10.973508 16 C 5.589410 4.292464 4.233206 4.026332 11.131460 17 C 6.173306 5.240945 5.159077 4.839069 11.392754 18 C 6.439123 5.905159 5.525953 5.124970 11.274036 19 C 5.693703 5.403466 4.756969 5.071798 11.463935 20 C 4.805064 4.318279 3.555084 4.523852 11.465617 21 C 5.794079 4.354066 3.769415 2.409212 9.945401 22 C 7.091320 5.402402 5.044857 1.299078 8.870277 23 C 9.187362 7.247055 7.169024 2.303136 7.766413 24 C 9.310733 7.570254 7.251713 1.377638 6.860399 25 C 10.641963 8.983435 8.579012 2.458567 5.385952 26 C 11.818005 10.044655 9.751690 3.743064 4.826412 27 C 13.053040 11.344689 10.983425 4.878416 3.505829 28 C 13.233969 11.694342 11.182585 5.072164 2.591219 29 C 12.203714 10.805774 10.184415 4.219818 3.506384 30 C 10.876513 9.433846 8.845800 2.835659 4.827577 31 C 14.593101 13.098945 12.550490 6.472189 1.157498 32 H 2.150424 2.099996 3.132906 8.590079 16.197463 33 H 2.149049 3.226985 2.129020 7.346415 14.521559 34 H 5.902291 4.281503 4.497598 4.105135 11.208039 35 H 7.472443 6.986936 6.609114 5.580722 11.050763 36 H 6.048111 4.897398 4.045267 2.566006 9.703502 37 H 10.040381 8.016912 8.055381 3.346183 7.734631 38 H 11.857687 9.960247 9.809178 4.102893 5.626935 39 H 13.960913 12.182274 11.890207 5.843238 3.488146 40 H 12.523123 11.279126 10.552449 4.848434 3.489157 41 H 10.101787 8.806683 8.111412 2.457099 5.644321 42 H 3.934302 3.309055 2.068598 4.953975 12.122459 43 H 4.151280 2.777998 2.083207 5.076904 12.376358 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481912 2.538733 0.000000 14 C 4.071214 3.612100 1.516208 0.000000 15 C 4.722393 4.145099 2.695375 1.567213 0.000000 16 C 5.119127 5.058568 3.898471 2.589745 1.478808 17 C 5.840260 5.742647 4.984933 3.820048 2.449963 18 C 6.404656 5.876245 5.301488 4.368021 2.816773 19 C 5.879516 4.964898 4.502340 3.883116 2.436573 20 C 4.945189 3.923194 3.175611 2.672041 1.469111 21 C 5.501306 4.801017 2.594302 1.467668 1.580075 22 C 6.623490 6.177553 3.870907 2.617309 2.687445 23 C 8.502750 8.397952 6.064487 4.789598 4.902268 24 C 8.809127 8.383297 6.024077 4.833444 4.741526 25 C 10.211661 9.655741 7.300496 6.185182 5.973800 26 C 11.292598 10.882780 8.498279 7.339366 7.182940 27 C 12.585345 12.073097 9.696017 8.585195 8.356597 28 C 12.903631 12.176265 9.858074 8.844195 8.509068 29 C 11.978363 11.101010 8.854043 7.920754 7.523637 30 C 10.614375 9.797968 7.527590 6.552808 6.198283 31 C 14.300186 13.511622 11.214444 10.236636 9.864584 32 H 1.080583 3.137030 4.464561 4.892514 5.502622 33 H 3.150809 1.079886 2.880078 4.054571 4.431677 34 H 5.195900 5.483400 4.174778 2.766819 2.218762 35 H 7.461629 6.923795 6.344805 5.376464 3.812832 36 H 5.974547 4.904122 2.751060 2.175347 2.208846 37 H 9.267811 9.315378 7.002112 5.728809 5.881812 38 H 11.217758 11.003840 8.617453 7.404303 7.351773 39 H 13.433025 13.014274 10.619992 9.482266 9.289096 40 H 12.408877 11.374649 9.222778 8.393197 7.925067 41 H 9.943202 8.982226 6.796831 5.918977 5.502673 42 H 4.148554 2.668222 1.085169 2.174631 2.906548 43 H 3.892870 3.180833 1.092735 2.117185 3.557194 16 17 18 19 20 16 C 0.000000 17 C 1.344170 0.000000 18 C 2.411946 1.446512 0.000000 19 C 2.771159 2.377412 1.348570 0.000000 20 C 2.436976 2.724303 2.345948 1.333049 0.000000 21 C 2.639132 3.742171 4.081573 3.659904 2.647777 22 C 3.118958 4.178449 4.709137 4.631638 3.880467 23 C 4.785133 5.668891 6.416709 6.694771 6.158039 24 C 4.863297 5.629815 6.078351 6.235066 5.775619 25 C 6.109119 6.701943 6.964710 7.140269 6.829929 26 C 7.157702 7.722954 8.095713 8.395590 8.120359 27 C 8.362808 8.826819 9.066969 9.361577 9.176826 28 C 8.660474 9.039342 9.057486 9.244923 9.132602 29 C 7.824084 8.191308 8.067964 8.126980 8.012933 30 C 6.522324 6.990492 6.963698 6.999106 6.783673 31 C 10.020125 10.327364 10.262164 10.451493 10.408330 32 H 5.667133 6.319777 7.009612 6.635780 5.801753 33 H 5.513845 6.104652 5.988989 4.901077 3.914431 34 H 1.081343 2.107931 3.395056 3.852322 3.427162 35 H 3.307280 2.182488 1.088617 2.160071 3.324147 36 H 3.478051 4.396277 4.401351 3.723675 2.718983 37 H 5.620590 6.454096 7.289127 7.668448 7.171269 38 H 7.193219 7.819356 8.373744 8.754163 8.428587 39 H 9.210386 9.666810 9.977707 10.339388 10.163871 40 H 8.327775 8.616762 8.316685 8.280972 8.233384 41 H 5.995732 6.453037 6.283253 6.169468 5.937850 42 H 4.304062 5.235826 5.257134 4.249768 2.949830 43 H 4.681013 5.871124 6.284429 5.534262 4.205248 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890044 2.424738 0.000000 24 C 3.615426 2.219656 1.365219 0.000000 25 C 4.864172 3.588304 2.539098 1.474585 0.000000 26 C 6.102785 4.727248 3.023827 2.507611 1.399414 27 C 7.283069 5.975545 4.406201 3.776879 2.419858 28 C 7.447181 6.306977 5.211568 4.269197 2.794733 29 C 6.478225 5.512496 4.953644 3.762221 2.420028 30 C 5.119747 4.128439 3.772868 2.484392 1.398604 31 C 8.822805 7.722940 6.621679 5.702906 4.228454 32 H 6.332618 7.343036 9.050654 9.479271 10.912340 33 H 5.011425 6.459036 8.787386 8.609852 9.786643 34 H 2.953466 3.075171 4.323898 4.700217 6.035520 35 H 4.926025 5.369062 6.841635 6.419953 7.126827 36 H 1.084759 2.125344 4.475127 3.907342 4.938969 37 H 4.931741 3.482997 1.079530 2.208754 2.944550 38 H 6.307037 4.852780 2.724305 2.737107 2.160512 39 H 8.228563 6.869616 5.064588 4.650264 3.402033 40 H 6.931731 6.144069 5.894688 4.629233 3.402371 41 H 4.457398 3.725781 4.038933 2.673717 2.143445 42 H 2.760062 4.148674 6.475675 6.206999 7.351048 43 H 3.057449 4.072794 6.035221 6.085989 7.359074 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406304 1.398484 0.000000 29 C 2.783397 2.420972 1.397437 0.000000 30 C 2.408966 2.783266 2.406186 1.384284 0.000000 31 C 3.716965 2.452499 1.433721 2.452619 3.717733 32 H 11.926720 13.248398 13.644700 12.777356 11.402819 33 H 11.074527 12.194882 12.175709 11.024148 9.776422 34 H 6.941778 8.218873 8.686996 7.990238 6.669736 35 H 8.193528 9.051903 8.974955 8.017283 7.039009 36 H 6.269779 7.328701 7.303793 6.204611 4.915565 37 H 2.911850 4.247454 5.289309 5.314832 4.315987 38 H 1.083667 2.128575 3.382026 3.866988 3.397453 39 H 2.144451 1.083721 2.155152 3.402777 3.866982 40 H 3.867245 3.402902 2.154058 1.083853 2.145742 41 H 3.386911 3.865738 3.390425 2.143845 1.082522 42 H 8.631298 9.739455 9.746863 8.640172 7.374363 43 H 8.484739 9.690240 9.914110 8.977549 7.664075 31 32 33 34 35 31 C 0.000000 32 H 15.055507 0.000000 33 H 13.462536 4.166214 0.000000 34 H 10.077457 5.610839 6.084726 0.000000 35 H 10.094010 8.033252 6.981938 4.187722 0.000000 36 H 8.617844 6.902244 4.883704 3.962510 5.179989 37 H 6.628637 9.736494 9.759992 5.033674 7.658868 38 H 4.579182 11.773222 11.295930 6.817661 8.522644 39 H 2.673493 14.053231 13.177074 8.986845 9.937809 40 H 2.673744 13.256418 11.197368 8.613103 8.210347 41 H 4.593721 10.783825 8.886318 6.289702 6.408241 42 H 11.049303 5.198523 2.576441 4.789094 6.246646 43 H 11.269339 4.796671 3.546152 4.769364 7.312615 36 37 38 39 40 36 H 0.000000 37 H 5.545659 0.000000 38 H 6.633185 2.243273 0.000000 39 H 8.332287 4.693942 2.450941 0.000000 40 H 6.513270 6.336644 4.950816 4.297747 0.000000 41 H 4.096885 4.789743 4.289799 4.949459 2.475536 42 H 2.495790 7.477378 8.881614 10.716315 8.886736 43 H 3.193491 6.906269 8.548489 10.574654 9.391875 41 42 43 41 H 0.000000 42 H 6.536036 0.000000 43 H 7.008124 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200924 0.0637573 0.0616287 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00052 -24.79846 -24.78693 -19.25089 -14.51413 Alpha occ. eigenvalues -- -14.45278 -14.42093 -14.41714 -14.41157 -10.37310 Alpha occ. eigenvalues -- -10.36928 -10.35723 -10.34878 -10.34220 -10.33049 Alpha occ. eigenvalues -- -10.32414 -10.32139 -10.31809 -10.31457 -10.31144 Alpha occ. eigenvalues -- -10.31068 -10.30125 -10.30017 -10.29612 -10.28915 Alpha occ. eigenvalues -- -10.28831 -10.28736 -10.28096 -10.27669 -10.24944 Alpha occ. eigenvalues -- -8.06206 -6.02704 -6.02300 -6.02014 -1.31473 Alpha occ. eigenvalues -- -1.30637 -1.18628 -1.15019 -1.06769 -1.00473 Alpha occ. eigenvalues -- -0.99881 -0.99134 -0.96471 -0.94392 -0.93154 Alpha occ. eigenvalues -- -0.89480 -0.88909 -0.84851 -0.84482 -0.83813 Alpha occ. eigenvalues -- -0.83132 -0.80005 -0.74057 -0.72565 -0.71977 Alpha occ. eigenvalues -- -0.70272 -0.69988 -0.69621 -0.68500 -0.65647 Alpha occ. eigenvalues -- -0.64288 -0.63545 -0.63249 -0.62237 -0.61012 Alpha occ. eigenvalues -- -0.60701 -0.59083 -0.58351 -0.56612 -0.56243 Alpha occ. eigenvalues -- -0.55456 -0.54544 -0.53998 -0.53610 -0.53233 Alpha occ. eigenvalues -- -0.52230 -0.51538 -0.51033 -0.50620 -0.50530 Alpha occ. eigenvalues -- -0.50337 -0.49137 -0.48376 -0.47767 -0.47412 Alpha occ. eigenvalues -- -0.46951 -0.45641 -0.44835 -0.44564 -0.44218 Alpha occ. eigenvalues -- -0.43595 -0.43247 -0.42380 -0.42059 -0.40250 Alpha occ. eigenvalues -- -0.39573 -0.38914 -0.36575 -0.36105 -0.35757 Alpha occ. eigenvalues -- -0.35324 -0.34591 -0.34161 -0.33307 -0.32679 Alpha occ. eigenvalues -- -0.30741 -0.28616 -0.26971 Alpha virt. eigenvalues -- -0.05597 -0.02097 0.01433 0.03391 0.04414 Alpha virt. eigenvalues -- 0.06150 0.07682 0.08676 0.08928 0.09516 Alpha virt. eigenvalues -- 0.11229 0.12753 0.13764 0.15328 0.15922 Alpha virt. eigenvalues -- 0.16382 0.16874 0.17684 0.18283 0.18673 Alpha virt. eigenvalues -- 0.18996 0.19907 0.20196 0.20984 0.21348 Alpha virt. eigenvalues -- 0.21946 0.22774 0.23470 0.24315 0.24820 Alpha virt. eigenvalues -- 0.25031 0.25572 0.26036 0.26743 0.28718 Alpha virt. eigenvalues -- 0.29024 0.29835 0.30267 0.30709 0.31239 Alpha virt. eigenvalues -- 0.32750 0.33465 0.34949 0.35614 0.35990 Alpha virt. eigenvalues -- 0.37653 0.38169 0.38567 0.40177 0.40861 Alpha virt. eigenvalues -- 0.41482 0.42409 0.43485 0.44973 0.45721 Alpha virt. eigenvalues -- 0.46223 0.47936 0.48917 0.50770 0.52021 Alpha virt. eigenvalues -- 0.52668 0.53880 0.54963 0.55147 0.55297 Alpha virt. eigenvalues -- 0.56373 0.56815 0.57533 0.57607 0.58299 Alpha virt. eigenvalues -- 0.59132 0.59569 0.59808 0.60425 0.60583 Alpha virt. eigenvalues -- 0.60862 0.61394 0.61588 0.62289 0.62960 Alpha virt. eigenvalues -- 0.63724 0.63848 0.64097 0.64853 0.65165 Alpha virt. eigenvalues -- 0.65604 0.65759 0.66197 0.67417 0.67837 Alpha virt. eigenvalues -- 0.68328 0.68968 0.70230 0.70655 0.70876 Alpha virt. eigenvalues -- 0.70993 0.71363 0.72214 0.72514 0.73437 Alpha virt. eigenvalues -- 0.73597 0.74630 0.75238 0.76057 0.76754 Alpha virt. eigenvalues -- 0.77586 0.78115 0.79475 0.79952 0.81334 Alpha virt. eigenvalues -- 0.81872 0.82459 0.83115 0.83598 0.84112 Alpha virt. eigenvalues -- 0.84176 0.84896 0.85229 0.85599 0.87071 Alpha virt. eigenvalues -- 0.87376 0.88139 0.88302 0.88667 0.89133 Alpha virt. eigenvalues -- 0.89774 0.90061 0.90425 0.91418 0.91719 Alpha virt. eigenvalues -- 0.92114 0.92463 0.93341 0.94057 0.94785 Alpha virt. eigenvalues -- 0.95201 0.96900 0.97073 0.97439 0.98635 Alpha virt. eigenvalues -- 0.99156 0.99756 1.00781 1.02218 1.02692 Alpha virt. eigenvalues -- 1.04166 1.04707 1.05271 1.06345 1.06957 Alpha virt. eigenvalues -- 1.07820 1.08921 1.09496 1.10200 1.10948 Alpha virt. eigenvalues -- 1.13613 1.15598 1.16384 1.17210 1.17764 Alpha virt. eigenvalues -- 1.19857 1.20890 1.21407 1.23084 1.24193 Alpha virt. eigenvalues -- 1.25652 1.25733 1.26412 1.27104 1.29495 Alpha virt. eigenvalues -- 1.29794 1.31251 1.31474 1.33286 1.33470 Alpha virt. eigenvalues -- 1.35127 1.36678 1.37893 1.38314 1.38638 Alpha virt. eigenvalues -- 1.40394 1.40521 1.41015 1.41973 1.42598 Alpha virt. eigenvalues -- 1.43435 1.44083 1.44706 1.45150 1.46326 Alpha virt. eigenvalues -- 1.46785 1.47371 1.48249 1.48624 1.49365 Alpha virt. eigenvalues -- 1.50031 1.51375 1.52229 1.53773 1.54282 Alpha virt. eigenvalues -- 1.55548 1.56473 1.57858 1.58256 1.58490 Alpha virt. eigenvalues -- 1.59080 1.59674 1.59767 1.61264 1.62982 Alpha virt. eigenvalues -- 1.65078 1.67692 1.69550 1.71439 1.72201 Alpha virt. eigenvalues -- 1.72854 1.73677 1.74586 1.78002 1.78784 Alpha virt. eigenvalues -- 1.79051 1.80308 1.81660 1.82107 1.84181 Alpha virt. eigenvalues -- 1.84503 1.85447 1.86950 1.87279 1.87589 Alpha virt. eigenvalues -- 1.88087 1.88880 1.89883 1.90020 1.92025 Alpha virt. eigenvalues -- 1.93623 1.93911 1.94581 1.94928 1.96410 Alpha virt. eigenvalues -- 1.97012 1.98557 1.98765 1.99483 2.00006 Alpha virt. eigenvalues -- 2.00997 2.01008 2.01425 2.02481 2.03803 Alpha virt. eigenvalues -- 2.04002 2.04050 2.05015 2.05510 2.06438 Alpha virt. eigenvalues -- 2.07224 2.07766 2.08387 2.09421 2.10319 Alpha virt. eigenvalues -- 2.11705 2.12955 2.13734 2.13930 2.15579 Alpha virt. eigenvalues -- 2.17097 2.17493 2.18130 2.18843 2.19659 Alpha virt. eigenvalues -- 2.20843 2.21788 2.22482 2.24437 2.25045 Alpha virt. eigenvalues -- 2.26620 2.26813 2.28575 2.29762 2.31404 Alpha virt. eigenvalues -- 2.32405 2.33948 2.34473 2.34852 2.35286 Alpha virt. eigenvalues -- 2.35946 2.36900 2.37565 2.37699 2.39764 Alpha virt. eigenvalues -- 2.40870 2.42503 2.42905 2.43919 2.45348 Alpha virt. eigenvalues -- 2.45871 2.46650 2.47282 2.48032 2.48514 Alpha virt. eigenvalues -- 2.49313 2.51104 2.52177 2.52665 2.53937 Alpha virt. eigenvalues -- 2.54225 2.55297 2.55964 2.56353 2.56704 Alpha virt. eigenvalues -- 2.57382 2.59900 2.60443 2.60957 2.63497 Alpha virt. eigenvalues -- 2.64241 2.64644 2.65417 2.66507 2.66652 Alpha virt. eigenvalues -- 2.66907 2.68021 2.69039 2.69347 2.69803 Alpha virt. eigenvalues -- 2.70672 2.71582 2.72750 2.73798 2.74163 Alpha virt. eigenvalues -- 2.74928 2.75661 2.76451 2.77190 2.80562 Alpha virt. eigenvalues -- 2.80962 2.83174 2.84187 2.84598 2.86158 Alpha virt. eigenvalues -- 2.87447 2.89893 2.90772 2.91165 2.92290 Alpha virt. eigenvalues -- 2.93404 2.94156 2.96590 2.97523 2.99739 Alpha virt. eigenvalues -- 3.02016 3.03580 3.04565 3.09076 3.10813 Alpha virt. eigenvalues -- 3.12085 3.12354 3.13411 3.15721 3.16205 Alpha virt. eigenvalues -- 3.19278 3.22854 3.25693 3.26167 3.27111 Alpha virt. eigenvalues -- 3.32569 3.33459 3.33942 3.37482 3.43662 Alpha virt. eigenvalues -- 3.47497 3.47827 3.49858 3.52324 3.54649 Alpha virt. eigenvalues -- 3.56697 3.59275 3.59657 3.63600 3.67460 Alpha virt. eigenvalues -- 3.83708 3.91564 4.02544 4.07400 4.10720 Alpha virt. eigenvalues -- 4.11549 4.13345 4.16963 4.18768 4.20952 Alpha virt. eigenvalues -- 4.21230 4.22949 4.24811 4.27927 4.33478 Alpha virt. eigenvalues -- 4.36158 4.41777 4.43027 4.45368 4.48129 Alpha virt. eigenvalues -- 4.48844 4.49814 4.52045 4.60331 4.70143 Alpha virt. eigenvalues -- 4.75588 4.77987 4.84181 4.97677 5.17084 Alpha virt. eigenvalues -- 5.46594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.324299 -0.000008 0.000000 0.012409 -0.000221 0.000000 2 F -0.000008 9.082696 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.097930 0.000015 0.000008 -0.000053 4 O 0.012409 -0.000000 0.000015 8.159198 0.287104 -0.000018 5 H -0.000221 0.000000 0.000008 0.287104 0.335611 0.000343 6 N 0.000000 0.000000 -0.000053 -0.000018 0.000343 6.712249 7 N 0.000018 -0.000000 -0.000026 -0.024236 0.064271 -0.064720 8 N -0.000006 0.000000 -0.004110 -0.003968 -0.007099 -0.076137 9 N -0.088147 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 0.000354 -0.000806 0.468390 12 C 0.000000 -0.000000 0.005367 -0.000270 0.001183 0.519346 13 C 0.000443 0.000000 0.001012 -0.044678 -0.008243 0.004839 14 C -0.000555 -0.000013 -0.003359 0.262307 -0.029218 -0.000301 15 C -0.001420 0.003076 -0.060826 -0.053288 -0.002228 -0.000061 16 C 0.001128 -0.043718 0.001503 0.001097 0.000628 0.000000 17 C 0.000457 0.290721 0.000101 0.001009 -0.000015 0.000000 18 C -0.000002 -0.042450 0.002105 -0.000022 -0.000001 -0.000000 19 C -0.000024 0.003942 -0.040283 -0.000023 -0.000002 0.000001 20 C -0.000202 0.000018 0.267633 0.001172 0.000112 -0.000009 21 C -0.068856 -0.000001 0.002196 -0.040682 0.006055 0.000003 22 C 0.318932 0.000001 0.000010 -0.003473 0.000069 -0.000000 23 C 0.285926 0.000000 0.000000 0.000386 -0.000002 0.000000 24 C -0.065416 -0.000000 0.000000 0.000007 -0.000000 0.000000 25 C 0.003746 0.000000 0.000000 0.000000 -0.000000 0.000000 26 C 0.000204 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.000002 0.000000 -0.000000 0.000000 0.000000 0.000000 28 C -0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.000000 29 C 0.000015 0.000000 -0.000000 0.000000 0.000000 0.000000 30 C 0.000157 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000007 -0.000046 -0.039659 33 H -0.000000 -0.000000 0.001897 0.000001 -0.000017 -0.029193 34 H 0.002348 -0.001258 -0.000012 0.006547 0.000395 0.000000 35 H -0.000001 0.000437 -0.000010 0.000000 -0.000000 0.000000 36 H 0.003840 0.000000 0.000940 0.001504 -0.000119 0.000000 37 H -0.028075 0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H 0.000013 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000131 0.000000 0.000000 -0.000000 0.000000 0.000000 42 H -0.000012 0.000000 0.010371 0.002848 -0.000069 0.000200 43 H 0.000075 -0.000000 0.000331 -0.000130 0.000240 -0.000161 7 8 9 10 11 12 1 S 0.000018 -0.000006 -0.088147 -0.000000 -0.000000 0.000000 2 F -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F -0.000026 -0.004110 -0.000000 0.000000 0.000008 0.005367 4 O -0.024236 -0.003968 0.000073 0.000000 0.000354 -0.000270 5 H 0.064271 -0.007099 0.000002 0.000000 -0.000806 0.001183 6 N -0.064720 -0.076137 0.000000 0.000000 0.468390 0.519346 7 N 6.797159 0.267158 0.000000 0.000000 0.477140 -0.099949 8 N 0.267158 6.680877 0.000000 0.000000 -0.107975 0.400795 9 N 0.000000 0.000000 6.883757 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.660219 0.000000 0.000000 11 C 0.477140 -0.107975 0.000000 0.000000 4.638175 -0.117649 12 C -0.099949 0.400795 0.000000 0.000000 -0.117649 4.644661 13 C -0.053676 0.249893 -0.000037 0.000000 0.008060 -0.035404 14 C 0.001792 -0.045890 0.003252 -0.000000 0.000330 0.000733 15 C 0.000174 -0.002126 -0.001023 -0.000000 0.000003 0.000448 16 C 0.000034 0.000150 -0.000500 0.000000 0.000010 -0.000004 17 C -0.000004 -0.000004 -0.000020 0.000000 -0.000001 0.000001 18 C 0.000000 0.000002 -0.000001 0.000000 -0.000000 -0.000000 19 C 0.000000 -0.000083 -0.000006 -0.000000 0.000001 -0.000046 20 C -0.000016 0.000325 0.000033 0.000000 -0.000000 0.000349 21 C 0.000218 0.003730 -0.047804 0.000000 0.000006 -0.000159 22 C 0.000000 -0.000059 0.465423 0.000000 -0.000000 -0.000000 23 C 0.000000 0.000000 -0.116515 -0.000000 -0.000000 0.000000 24 C 0.000000 -0.000000 0.429402 -0.000000 -0.000000 -0.000000 25 C 0.000000 0.000000 -0.057709 0.000015 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005374 -0.000103 -0.000000 0.000000 27 C -0.000000 0.000000 -0.000121 0.000114 -0.000000 0.000000 28 C 0.000000 0.000000 -0.000005 -0.102059 0.000000 -0.000000 29 C 0.000000 0.000000 0.000725 0.000130 0.000000 0.000000 30 C 0.000000 0.000000 -0.011785 -0.000101 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.940225 0.000000 0.000000 32 H -0.046729 0.004892 -0.000000 0.000000 0.402924 0.005445 33 H 0.003108 -0.041316 -0.000000 0.000000 0.004833 0.393089 34 H -0.000025 0.000011 0.000084 0.000000 -0.000002 -0.000000 35 H -0.000000 0.000000 -0.000001 -0.000000 -0.000000 -0.000000 36 H 0.000007 0.000118 -0.000810 -0.000000 0.000000 -0.000003 37 H -0.000000 -0.000000 0.004567 0.000000 0.000000 -0.000000 38 H 0.000000 -0.000000 0.000008 -0.000001 0.000000 -0.000000 39 H -0.000000 -0.000000 0.000001 0.000533 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000004 0.000523 0.000000 -0.000000 41 H 0.000000 0.000000 0.018652 -0.000001 0.000000 0.000000 42 H 0.003577 -0.033182 -0.000003 0.000000 -0.000226 -0.002618 43 H -0.000048 -0.040946 -0.000003 0.000000 0.000153 0.001330 13 14 15 16 17 18 1 S 0.000443 -0.000555 -0.001420 0.001128 0.000457 -0.000002 2 F 0.000000 -0.000013 0.003076 -0.043718 0.290721 -0.042450 3 F 0.001012 -0.003359 -0.060826 0.001503 0.000101 0.002105 4 O -0.044678 0.262307 -0.053288 0.001097 0.001009 -0.000022 5 H -0.008243 -0.029218 -0.002228 0.000628 -0.000015 -0.000001 6 N 0.004839 -0.000301 -0.000061 0.000000 0.000000 -0.000000 7 N -0.053676 0.001792 0.000174 0.000034 -0.000004 0.000000 8 N 0.249893 -0.045890 -0.002126 0.000150 -0.000004 0.000002 9 N -0.000037 0.003252 -0.001023 -0.000500 -0.000020 -0.000001 10 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.008060 0.000330 0.000003 0.000010 -0.000001 -0.000000 12 C -0.035404 0.000733 0.000448 -0.000004 0.000001 -0.000000 13 C 4.917338 0.354610 -0.044737 0.002388 0.000013 -0.000018 14 C 0.354610 4.930122 0.135872 -0.017690 0.002709 0.000886 15 C -0.044737 0.135872 5.495086 0.345292 -0.024371 -0.003059 16 C 0.002388 -0.017690 0.345292 5.110954 0.551932 -0.081610 17 C 0.000013 0.002709 -0.024371 0.551932 4.563685 0.412243 18 C -0.000018 0.000886 -0.003059 -0.081610 0.412243 5.037446 19 C 0.000263 0.004418 -0.094389 -0.050104 -0.024764 0.505709 20 C -0.002808 -0.028620 0.394922 -0.031407 -0.022915 -0.057209 21 C -0.030999 0.224463 0.106367 -0.042269 -0.000183 -0.001834 22 C 0.000909 -0.016167 -0.030564 -0.002674 0.000446 0.000094 23 C 0.000002 0.000035 0.000097 -0.000185 -0.000012 -0.000000 24 C 0.000000 -0.000183 0.000043 0.000094 0.000000 -0.000000 25 C 0.000000 0.000000 0.000003 0.000002 0.000000 0.000000 26 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 28 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 C -0.000000 0.000000 -0.000001 -0.000000 -0.000000 0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 32 H -0.000124 0.000002 0.000000 0.000000 -0.000000 -0.000000 33 H 0.000792 -0.000007 0.000070 -0.000001 -0.000000 0.000000 34 H 0.000199 -0.003336 -0.037813 0.368519 -0.025581 0.005266 35 H 0.000000 -0.000007 0.000182 0.003553 -0.045243 0.364146 36 H -0.004540 -0.027401 -0.021261 0.002435 0.000096 0.000029 37 H 0.000000 -0.000002 0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 41 H -0.000000 0.000001 0.000000 0.000000 -0.000000 -0.000000 42 H 0.377097 -0.024487 -0.001472 -0.000205 -0.000001 -0.000011 43 H 0.380389 -0.039531 0.005436 -0.000078 0.000000 0.000000 19 20 21 22 23 24 1 S -0.000024 -0.000202 -0.068856 0.318932 0.285926 -0.065416 2 F 0.003942 0.000018 -0.000001 0.000001 0.000000 -0.000000 3 F -0.040283 0.267633 0.002196 0.000010 0.000000 0.000000 4 O -0.000023 0.001172 -0.040682 -0.003473 0.000386 0.000007 5 H -0.000002 0.000112 0.006055 0.000069 -0.000002 -0.000000 6 N 0.000001 -0.000009 0.000003 -0.000000 0.000000 0.000000 7 N 0.000000 -0.000016 0.000218 0.000000 0.000000 0.000000 8 N -0.000083 0.000325 0.003730 -0.000059 0.000000 -0.000000 9 N -0.000006 0.000033 -0.047804 0.465423 -0.116515 0.429402 10 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000001 -0.000000 0.000006 -0.000000 -0.000000 -0.000000 12 C -0.000046 0.000349 -0.000159 -0.000000 0.000000 -0.000000 13 C 0.000263 -0.002808 -0.030999 0.000909 0.000002 0.000000 14 C 0.004418 -0.028620 0.224463 -0.016167 0.000035 -0.000183 15 C -0.094389 0.394922 0.106367 -0.030564 0.000097 0.000043 16 C -0.050104 -0.031407 -0.042269 -0.002674 -0.000185 0.000094 17 C -0.024764 -0.022915 -0.000183 0.000446 -0.000012 0.000000 18 C 0.505709 -0.057209 -0.001834 0.000094 -0.000000 -0.000000 19 C 5.265192 0.607378 0.006454 -0.000172 0.000000 -0.000000 20 C 0.607378 4.556234 -0.010570 0.000842 0.000001 -0.000003 21 C 0.006454 -0.010570 5.299507 0.351221 0.004557 0.003697 22 C -0.000172 0.000842 0.351221 4.936528 -0.061895 -0.064520 23 C 0.000000 0.000001 0.004557 -0.061895 5.423142 0.529660 24 C -0.000000 -0.000003 0.003697 -0.064520 0.529660 4.683780 25 C -0.000000 0.000000 -0.000288 0.011023 -0.069586 0.325305 26 C 0.000000 0.000000 0.000002 -0.000063 -0.022602 -0.047014 27 C 0.000000 -0.000000 -0.000000 0.000002 0.000091 0.006515 28 C -0.000000 -0.000000 0.000000 0.000000 0.000004 0.000668 29 C 0.000000 -0.000000 -0.000000 -0.000018 -0.000256 0.006570 30 C -0.000000 0.000000 -0.000015 -0.000098 0.013151 -0.038431 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000003 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 33 H -0.000001 -0.000009 0.000004 0.000000 -0.000000 0.000000 34 H 0.000467 0.003617 -0.001813 0.001558 -0.000105 -0.000009 35 H -0.026235 0.003434 0.000091 -0.000004 0.000000 0.000000 36 H 0.000012 -0.008319 0.384270 -0.018276 0.000002 0.000446 37 H 0.000000 -0.000000 -0.000069 0.001824 0.358403 -0.003105 38 H 0.000000 -0.000000 0.000000 -0.000001 0.004778 -0.012052 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000006 -0.000180 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000177 41 H 0.000000 -0.000000 -0.000042 -0.000343 0.000637 -0.012190 42 H 0.000129 -0.000368 0.000334 0.000248 -0.000000 0.000000 43 H 0.000002 0.000106 -0.003990 -0.000043 0.000000 -0.000000 25 26 27 28 29 30 1 S 0.003746 0.000204 -0.000002 -0.000001 0.000015 0.000157 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 -0.000000 4 O 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 6 N 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 7 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 8 N 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 9 N -0.057709 0.005374 -0.000121 -0.000005 0.000725 -0.011785 10 N 0.000015 -0.000103 0.000114 -0.102059 0.000130 -0.000101 11 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 12 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 15 C 0.000003 -0.000000 0.000000 0.000000 0.000000 -0.000001 16 C 0.000002 -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 -0.000288 0.000002 -0.000000 0.000000 -0.000000 -0.000015 22 C 0.011023 -0.000063 0.000002 0.000000 -0.000018 -0.000098 23 C -0.069586 -0.022602 0.000091 0.000004 -0.000256 0.013151 24 C 0.325305 -0.047014 0.006515 0.000668 0.006570 -0.038431 25 C 4.815633 0.541099 -0.022531 -0.024078 -0.025644 0.485554 26 C 0.541099 4.951793 0.508288 -0.036543 -0.049049 -0.070044 27 C -0.022531 0.508288 4.832591 0.537896 -0.027675 -0.048531 28 C -0.024078 -0.036543 0.537896 4.901941 0.535294 -0.033791 29 C -0.025644 -0.049049 -0.027675 0.535294 4.859791 0.482884 30 C 0.485554 -0.070044 -0.048531 -0.033791 0.482884 4.993113 31 C 0.001135 0.005056 -0.040251 0.217473 -0.040544 0.004671 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 -0.000018 -0.000000 -0.000000 0.000000 0.000000 -0.000009 37 H -0.006918 0.002650 0.000123 -0.000000 0.000003 -0.000255 38 H -0.034111 0.371537 -0.033677 0.003531 0.000557 0.004967 39 H 0.002735 -0.028294 0.377659 -0.040792 0.004073 0.000620 40 H 0.003000 0.000565 0.004141 -0.041720 0.378298 -0.028568 41 H -0.040900 0.004873 0.000489 0.003762 -0.036221 0.375004 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 0.002348 -0.000001 0.003840 2 F -0.000000 -0.000000 -0.000000 -0.001258 0.000437 0.000000 3 F 0.000000 0.000000 0.001897 -0.000012 -0.000010 0.000940 4 O 0.000000 0.000007 0.000001 0.006547 0.000000 0.001504 5 H -0.000000 -0.000046 -0.000017 0.000395 -0.000000 -0.000119 6 N 0.000000 -0.039659 -0.029193 0.000000 0.000000 0.000000 7 N 0.000000 -0.046729 0.003108 -0.000025 -0.000000 0.000007 8 N 0.000000 0.004892 -0.041316 0.000011 0.000000 0.000118 9 N -0.000000 -0.000000 -0.000000 0.000084 -0.000001 -0.000810 10 N 0.940225 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.402924 0.004833 -0.000002 -0.000000 0.000000 12 C 0.000000 0.005445 0.393089 -0.000000 -0.000000 -0.000003 13 C 0.000000 -0.000124 0.000792 0.000199 0.000000 -0.004540 14 C -0.000000 0.000002 -0.000007 -0.003336 -0.000007 -0.027401 15 C 0.000000 0.000000 0.000070 -0.037813 0.000182 -0.021261 16 C 0.000000 0.000000 -0.000001 0.368519 0.003553 0.002435 17 C 0.000000 -0.000000 -0.000000 -0.025581 -0.045243 0.000096 18 C -0.000000 -0.000000 0.000000 0.005266 0.364146 0.000029 19 C -0.000000 0.000000 -0.000001 0.000467 -0.026235 0.000012 20 C 0.000000 0.000000 -0.000009 0.003617 0.003434 -0.008319 21 C -0.000000 0.000000 0.000004 -0.001813 0.000091 0.384270 22 C 0.000000 0.000000 0.000000 0.001558 -0.000004 -0.018276 23 C -0.000000 -0.000000 -0.000000 -0.000105 0.000000 0.000002 24 C -0.000003 0.000000 0.000000 -0.000009 0.000000 0.000446 25 C 0.001135 -0.000000 -0.000000 0.000000 -0.000000 -0.000018 26 C 0.005056 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.040251 0.000000 0.000000 -0.000000 0.000000 -0.000000 28 C 0.217473 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040544 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004671 0.000000 0.000000 0.000000 -0.000000 -0.000009 31 C 4.691936 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.523919 -0.000112 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000112 0.492256 0.000000 -0.000000 -0.000001 34 H 0.000000 -0.000000 0.000000 0.531391 -0.000107 -0.000124 35 H -0.000000 -0.000000 -0.000000 -0.000107 0.558011 -0.000001 36 H 0.000000 0.000000 -0.000001 -0.000124 -0.000001 0.502812 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000223 -0.000000 -0.000000 0.000000 0.000000 0.000000 39 H -0.005939 0.000000 0.000000 0.000000 0.000000 0.000000 40 H -0.006094 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000205 -0.000000 -0.000000 -0.000000 0.000000 0.000086 42 H 0.000000 0.000004 0.001488 -0.000012 0.000000 0.001750 43 H -0.000000 -0.000001 -0.000009 -0.000008 -0.000000 0.000625 37 38 39 40 41 42 1 S -0.028075 0.000013 -0.000000 -0.000000 0.000131 -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 0.010371 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002848 5 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000069 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000200 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003577 8 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.033182 9 N 0.004567 0.000008 0.000001 -0.000004 0.018652 -0.000003 10 N 0.000000 -0.000001 0.000533 0.000523 -0.000001 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000226 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002618 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.377097 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.024487 15 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.001472 16 C -0.000001 0.000000 -0.000000 -0.000000 0.000000 -0.000205 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 -0.000011 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 -0.000368 21 C -0.000069 0.000000 0.000000 -0.000000 -0.000042 0.000334 22 C 0.001824 -0.000001 -0.000000 0.000000 -0.000343 0.000248 23 C 0.358403 0.004778 0.000006 0.000001 0.000637 -0.000000 24 C -0.003105 -0.012052 -0.000180 -0.000177 -0.012190 0.000000 25 C -0.006918 -0.034111 0.002735 0.003000 -0.040900 0.000000 26 C 0.002650 0.371537 -0.028294 0.000565 0.004873 -0.000000 27 C 0.000123 -0.033677 0.377659 0.004141 0.000489 -0.000000 28 C -0.000000 0.003531 -0.040792 -0.041720 0.003762 0.000000 29 C 0.000003 0.000557 0.004073 0.378298 -0.036221 -0.000000 30 C -0.000255 0.004967 0.000620 -0.028568 0.375004 -0.000000 31 C 0.000000 -0.000223 -0.005939 -0.006094 -0.000205 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000004 33 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.001488 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 0.000086 0.001750 37 H 0.496311 0.001863 -0.000001 0.000000 -0.000010 0.000000 38 H 0.001863 0.573681 -0.004786 0.000015 -0.000136 0.000000 39 H -0.000001 -0.004786 0.556222 -0.000137 0.000014 0.000000 40 H 0.000000 0.000015 -0.000137 0.557913 -0.004790 -0.000000 41 H -0.000010 -0.000136 0.000014 -0.004790 0.560240 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.517265 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.020564 43 1 S 0.000075 2 F -0.000000 3 F 0.000331 4 O -0.000130 5 H 0.000240 6 N -0.000161 7 N -0.000048 8 N -0.040946 9 N -0.000003 10 N 0.000000 11 C 0.000153 12 C 0.001330 13 C 0.380389 14 C -0.039531 15 C 0.005436 16 C -0.000078 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000106 21 C -0.003990 22 C -0.000043 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 -0.000009 34 H -0.000008 35 H -0.000000 36 H 0.000625 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.020564 43 H 0.538602 Mulliken charges: 1 1 S 0.298806 2 F -0.293445 3 F -0.282747 4 O -0.565248 5 H 0.352065 6 N -0.495057 7 N -0.325227 8 N -0.245050 9 N -0.486858 10 N -0.499494 11 C 0.226273 12 C 0.283357 13 C -0.072983 14 C 0.315235 15 C -0.108433 16 C -0.119275 17 C 0.319701 18 C -0.141711 19 C -0.157835 20 C 0.326279 21 C -0.143599 22 C 0.109238 23 C -0.349721 24 C 0.257098 25 C 0.092531 26 C -0.137730 27 C -0.095123 28 C 0.078421 29 C -0.088933 30 C -0.128492 31 C 0.232762 32 H 0.149479 33 H 0.173127 34 H 0.149804 35 H 0.141757 36 H 0.181908 37 H 0.172692 38 H 0.124035 39 H 0.138266 40 H 0.137035 41 H 0.130949 42 H 0.167919 43 H 0.178224 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.298806 2 F -0.293445 3 F -0.282747 4 O -0.213183 6 N -0.495057 7 N -0.325227 8 N -0.245050 9 N -0.486858 10 N -0.499494 11 C 0.375752 12 C 0.456484 13 C 0.273160 14 C 0.315235 15 C -0.108433 16 C 0.030529 17 C 0.319701 18 C 0.000046 19 C -0.157835 20 C 0.326279 21 C 0.038309 22 C 0.109238 23 C -0.177029 24 C 0.257098 25 C 0.092531 26 C -0.013695 27 C 0.043143 28 C 0.078421 29 C 0.048102 30 C 0.002457 31 C 0.232762 Electronic spatial extent (au): = 100050.0857 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6259 Y= -5.2026 Z= -2.7957 Tot= 6.9304 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.2644 YY= -253.2699 ZZ= -296.7248 XY= 28.6217 XZ= 35.4060 YZ= -72.6095 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 79.8219 YY= -18.1836 ZZ= -61.6384 XY= 28.6217 XZ= 35.4060 YZ= -72.6095 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -946.8055 YYY= -4902.9276 ZZZ= -6311.0432 XYY= -142.2427 XXY= -1156.2167 XXZ= -1058.7166 XZZ= -90.5271 YZZ= -2968.6617 YYZ= -2147.3754 XYZ= 327.3393 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7453.7980 YYYY= -72642.6902 ZZZZ= -117582.9467 XXXY= -6709.4755 XXXZ= -3793.8356 YYYX= -6313.7728 YYYZ= -38129.6820 ZZZX= -1846.9062 ZZZY= -58896.4573 XXYY= -10332.0571 XXZZ= -12023.3522 YYZZ= -39613.9166 XXYZ= -7981.0099 YYXZ= 1301.6344 ZZXY= 215.9209 N-N= 2.859320352475D+03 E-N=-9.824431320774D+03 KE= 1.741371083264D+03 The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Mar 26 14:46:27 2023. Job cpu time: 1 days 18 hours 17 minutes 37.1 seconds. Elapsed time: 0 days 10 hours 35 minutes 16.0 seconds. File lengths (MBytes): RWF= 268 Int= 0 D2E= 0 Chk= 24 Scr= 1